At:cc-pVDZ-PP Peterson's correlation consistent ECP basis set 3 0 1 2 4 3 2 8 6 6 304.031000000000 22.408500000000 14.049000000000 7.589500000000 1.894940000000 0.952358000000 0.317041000000 0.122490000000 0.001031000000 0.000496000000 0.000000000000 0.000000000000 -0.101869000000 -0.038743000000 0.000000000000 0.000000000000 0.563273000000 0.249007000000 0.000000000000 0.000000000000 -1.104512000000 -0.551691000000 0.000000000000 0.000000000000 1.026364000000 0.815558000000 0.000000000000 0.000000000000 0.383324000000 0.286802000000 0.000000000000 0.000000000000 0.011359000000 -0.868278000000 1.000000000000 0.000000000000 -0.001140000000 -0.469496000000 0.000000000000 1.000000000000 12.009300000000 8.033000000000 2.223930000000 1.021330000000 0.301266000000 0.099903000000 0.163181000000 -0.058363000000 0.000000000000 -0.424413000000 0.160631000000 0.000000000000 0.703134000000 -0.358942000000 0.000000000000 0.464168000000 -0.162123000000 0.000000000000 0.030260000000 0.624888000000 0.000000000000 -0.002618000000 0.539784000000 1.000000000000 21.308400000000 7.020760000000 2.768980000000 1.373140000000 0.636804000000 0.259300000000 0.006141000000 0.000000000000 -0.070669000000 0.000000000000 0.319020000000 0.000000000000 0.504470000000 0.000000000000 0.292481000000 0.000000000000 0.051495000000 1.000000000000 At:cc-pVTZ-PP Peterson's correlation consistent ECP basis set 4 0 1 2 3 5 4 3 1 12 11 8 1 2405.310000000000 365.565000000000 41.906200000000 26.202600000000 16.391500000000 7.083410000000 2.033130000000 1.070070000000 0.376071000000 0.179447000000 0.081833000000 0.096600000000 0.000170000000 -0.000082000000 0.000000000000 0.000000000000 0.000000000000 0.000819000000 -0.000493000000 0.000000000000 0.000000000000 0.000000000000 0.022487000000 -0.005402000000 0.000000000000 0.000000000000 0.000000000000 -0.157656000000 0.053170000000 0.000000000000 0.000000000000 0.000000000000 0.452899000000 -0.188744000000 0.000000000000 0.000000000000 0.000000000000 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1373.070000000000 307.950000000000 48.017600000000 23.909900000000 14.933400000000 9.331710000000 5.832060000000 2.287870000000 1.249830000000 0.575368000000 0.331459000000 0.163367000000 0.076210000000 0.000035000000 0.000019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000242000000 0.000127000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000815000000 0.000456000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.008465000000 0.003675000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.147333000000 -0.068206000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.632415000000 0.317399000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.616406000000 -0.363749000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.619258000000 -0.272537000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.785124000000 0.534432000000 0.000000000000 0.000000000000 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0.000000000000 0.000000000000 0.563273000000 0.249007000000 0.000000000000 0.000000000000 0.000000000000 -1.104512000000 -0.551691000000 0.000000000000 0.000000000000 0.000000000000 1.026364000000 0.815558000000 0.000000000000 0.000000000000 0.000000000000 0.383324000000 0.286802000000 0.000000000000 0.000000000000 0.000000000000 0.011359000000 -0.868278000000 1.000000000000 0.000000000000 0.000000000000 -0.001140000000 -0.469496000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 12.009300000000 8.033000000000 2.223930000000 1.021330000000 0.301266000000 0.099903000000 0.031300000000 0.163181000000 -0.058363000000 0.000000000000 0.000000000000 -0.424413000000 0.160631000000 0.000000000000 0.000000000000 0.703134000000 -0.358942000000 0.000000000000 0.000000000000 0.464168000000 -0.162123000000 0.000000000000 0.000000000000 0.030260000000 0.624888000000 0.000000000000 0.000000000000 -0.002618000000 0.539784000000 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307.950000000000 48.017600000000 23.909900000000 14.933400000000 9.331710000000 5.832060000000 2.287870000000 1.249830000000 0.575368000000 0.331459000000 0.163367000000 0.076210000000 0.029700000000 0.000035000000 0.000019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000242000000 0.000127000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000815000000 0.000456000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.008465000000 0.003675000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.147333000000 -0.068206000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.632415000000 0.317399000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.616406000000 -0.363749000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.619258000000 -0.272537000000 0.000000000000 0.000000000000 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7.149000000000 4.460470000000 2.758810000000 1.722110000000 1.070740000000 0.640318000000 0.366291000000 0.205139000000 0.101700000000 0.051000000000 0.000101000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000750000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.010023000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.085610000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.037715000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.231543000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.322219000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.303855000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.195201000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.072028000000 0.000000000000 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304.031000000000 22.408500000000 14.049000000000 7.589500000000 1.894940000000 0.952358000000 0.917700000000 0.317041000000 0.122490000000 0.040400000000 0.001031000000 0.000000000000 0.000000000000 0.000496000000 0.000000000000 0.000000000000 -0.101869000000 0.000000000000 0.000000000000 -0.038743000000 0.000000000000 0.000000000000 0.563273000000 0.000000000000 0.000000000000 0.249007000000 0.000000000000 0.000000000000 -1.104512000000 0.000000000000 0.000000000000 -0.551691000000 0.000000000000 0.000000000000 1.026364000000 0.000000000000 0.000000000000 0.815558000000 0.000000000000 0.000000000000 0.383324000000 0.000000000000 0.000000000000 0.286802000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.011359000000 0.000000000000 1.000000000000 -0.868278000000 0.000000000000 0.000000000000 -0.001140000000 0.000000000000 0.000000000000 -0.469496000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 12.009300000000 8.033000000000 2.223930000000 1.021330000000 0.685400000000 0.301266000000 0.099903000000 0.031300000000 0.163181000000 0.000000000000 -0.058363000000 0.000000000000 0.000000000000 -0.424413000000 0.000000000000 0.160631000000 0.000000000000 0.000000000000 0.703134000000 0.000000000000 -0.358942000000 0.000000000000 0.000000000000 0.464168000000 0.000000000000 -0.162123000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.030260000000 0.000000000000 0.624888000000 0.000000000000 0.000000000000 -0.002618000000 0.000000000000 0.539784000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 21.308400000000 7.020760000000 2.768980000000 1.373140000000 0.749400000000 0.636804000000 0.259300000000 0.107300000000 0.006141000000 0.000000000000 0.000000000000 0.000000000000 -0.070669000000 0.000000000000 0.000000000000 0.000000000000 0.319020000000 0.000000000000 0.000000000000 0.000000000000 0.504470000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.292481000000 0.000000000000 0.000000000000 0.000000000000 0.051495000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1.267700000000 1.000000000000 At:aug-cc-pwCVTZ-PP Peterson's correlation consistent ECP basis set 5 0 1 2 3 4 8 7 6 4 1 15 14 11 4 1 2405.310000000000 365.565000000000 41.906200000000 26.202600000000 16.391500000000 7.083410000000 2.033130000000 1.894900000000 1.188700000000 1.070070000000 0.376071000000 0.179447000000 0.096600000000 0.081833000000 0.038400000000 0.000000000000 0.000000000000 0.000170000000 0.000000000000 0.000000000000 -0.000082000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000819000000 0.000000000000 0.000000000000 -0.000493000000 0.000000000000 0.000000000000 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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.340053000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.123067000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.012899000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 2.704000000000 1.036400000000 0.371900000000 0.170300000000 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 1.229000000000 1.000000000000 At:aug-cc-pwCVQZ-PP Peterson's correlation consistent ECP basis set 6 0 1 2 3 4 5 10 10 8 6 4 1 18 15 15 6 4 1 9090.280000000001 1373.070000000000 307.950000000000 48.017600000000 23.909900000000 14.933400000000 9.331710000000 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1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 4.940500000000 2.587100000000 1.354700000000 0.618400000000 0.298300000000 0.152500000000 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 4.333700000000 1.428700000000 0.541900000000 0.329800000000 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 1.429600000000 1.000000000000 At:def2-SV(P) Weigend and Ahlrichs' Gaussian basis set 3 0 1 2 4 4 2 10 7 6 303.233761760000 20.289449240000 15.383783126000 7.470218423200 1.873160834600 0.974268475430 8.961011249800 1.780428429400 0.292694611430 0.113953531190 0.000635049698 0.000000000000 0.000000000000 0.000000000000 -0.138231653500 0.000000000000 0.000000000000 0.000000000000 0.383331932830 0.000000000000 0.000000000000 0.000000000000 -0.668375603380 0.000000000000 0.000000000000 0.000000000000 0.915458779920 0.000000000000 0.000000000000 0.000000000000 0.255595679980 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.023092977605 0.000000000000 0.000000000000 0.000000000000 0.316906359390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 10.722023134000 8.482333865600 1.347429129400 0.628240114670 2.481489683900 0.310365184700 0.101448620430 0.261948700080 0.000000000000 0.000000000000 0.000000000000 -0.466072282640 0.000000000000 0.000000000000 0.000000000000 0.421198533090 0.000000000000 0.000000000000 0.000000000000 0.106432244570 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 20.799819604000 7.166461677000 2.693439704800 1.317511242300 0.599970662930 0.235000000000 0.006522796538 0.000000000000 -0.067780885217 0.000000000000 0.339549913350 0.000000000000 0.508995591780 0.000000000000 0.275267717590 0.000000000000 0.000000000000 1.000000000000 At:def2-SVP Weigend and Ahlrichs' Gaussian basis set 3 0 1 2 4 4 2 10 7 6 303.233761760000 20.289449240000 15.383783126000 7.470218423200 1.873160834600 0.974268475430 8.961011249800 1.780428429400 0.292694611430 0.113953531190 0.000635049698 0.000000000000 0.000000000000 0.000000000000 -0.138231653500 0.000000000000 0.000000000000 0.000000000000 0.383331932830 0.000000000000 0.000000000000 0.000000000000 -0.668375603380 0.000000000000 0.000000000000 0.000000000000 0.915458779920 0.000000000000 0.000000000000 0.000000000000 0.255595679980 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.023092977605 0.000000000000 0.000000000000 0.000000000000 0.316906359390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 10.722023134000 8.482333865600 1.347429129400 0.628240114670 2.481489683900 0.310365184700 0.101448620430 0.261948700080 0.000000000000 0.000000000000 0.000000000000 -0.466072282640 0.000000000000 0.000000000000 0.000000000000 0.421198533090 0.000000000000 0.000000000000 0.000000000000 0.106432244570 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 20.799819604000 7.166461677000 2.693439704800 1.317511242300 0.599970662930 0.235000000000 0.006522796538 0.000000000000 -0.067780885217 0.000000000000 0.339549913350 0.000000000000 0.508995591780 0.000000000000 0.275267717590 0.000000000000 0.000000000000 1.000000000000 At:def2-TZVP Weigend and Ahlrichs' Gaussian basis set 4 0 1 2 3 6 5 3 2 11 10 8 2 3635.980935600000 537.641298230000 91.600030756000 20.200005804000 16.893873824000 18.177216938000 7.231785208200 1.949619973900 0.992266952360 0.319571788810 0.123425398090 0.000125714635 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000759508838 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002579098235 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.547721876990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.784175077860 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.130236270020 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.964735667470 0.000000000000 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 216.815189280000 10.592298115000 7.459658543000 8.948415647100 5.969459246400 2.109908820900 1.023637037300 0.421863565650 0.177571322680 0.069670886939 0.000169752971 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.226837557930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.473368483770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.150129534750 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.270481417880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.636712177220 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.380574726150 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 70.619633393000 16.212096478000 7.360740147900 2.930905259200 1.608541482300 0.841941627150 0.413356779570 0.174000000000 0.000599740229 0.000000000000 0.000000000000 0.009344595284 0.000000000000 0.000000000000 -0.070748413897 0.000000000000 0.000000000000 0.240373660770 0.000000000000 0.000000000000 0.418413726240 0.000000000000 0.000000000000 0.328326510440 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.374080000000 1.800000000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 At:def2-TZVPP Weigend and Ahlrichs' Gaussian basis set 4 0 1 2 3 6 5 3 2 11 10 8 2 3635.980935600000 537.641298230000 91.600030756000 20.200005804000 16.893873824000 18.177216938000 7.231785208200 1.949619973900 0.992266952360 0.319571788810 0.123425398090 0.000125714635 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000759508838 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002579098235 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.547721876990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.784175077860 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.130236270020 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.964735667470 0.000000000000 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 216.815189280000 10.592298115000 7.459658543000 8.948415647100 5.969459246400 2.109908820900 1.023637037300 0.421863565650 0.177571322680 0.069670886939 0.000169752971 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.226837557930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.473368483770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.150129534750 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.270481417880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.636712177220 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.380574726150 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 70.619633393000 16.212096478000 7.360740147900 2.930905259200 1.608541482300 0.841941627150 0.413356779570 0.174000000000 0.000599740229 0.000000000000 0.000000000000 0.009344595284 0.000000000000 0.000000000000 -0.070748413897 0.000000000000 0.000000000000 0.240373660770 0.000000000000 0.000000000000 0.418413726240 0.000000000000 0.000000000000 0.328326510440 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.374080000000 1.800000000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 At:def2-QZVP Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 7 6 4 4 1 17 14 10 4 1 9090.280000000001 1373.070000000000 307.950000000000 48.017600000000 23.909900000000 14.933400000000 9.331710000000 5.832060000000 2.287870000000 1.253723800800 14.805780876000 11.855783628000 2.581878236000 0.614606919760 0.314867166360 0.154416691530 0.072866424566 0.000035000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000242000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000815000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.008465000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.147333000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.632415000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.616406000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.619258000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.785124000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.157714736390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.280074908390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.523594289060 0.000000000000 0.000000000000 0.000000000000 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 124.602000000000 20.889900000000 13.058500000000 8.160610000000 5.098080000000 2.378760000000 1.237550000000 8.797758432100 8.099643150200 0.676297197750 0.607850179300 0.261165614170 0.119486112570 0.052899086095 0.000468000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.016124000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.171196000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.408875000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.016407000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.588172000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500997000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.238328102130 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.285858308340 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.460509359650 0.000000000000 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 76.152584155000 17.982092186000 5.890031656400 5.600150312100 2.478262206200 1.392875025600 0.785605513820 0.441739787410 0.249847335630 0.127000000000 0.000546451454 0.000000000000 0.000000000000 0.000000000000 0.007049811672 0.000000000000 0.000000000000 0.000000000000 -0.597113310460 0.000000000000 0.000000000000 0.000000000000 0.565172039270 0.000000000000 0.000000000000 0.000000000000 0.323443183440 0.000000000000 0.000000000000 0.000000000000 0.395112634560 0.000000000000 0.000000000000 0.000000000000 0.270948388620 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 0.538900000000 0.228700000000 1.423720000000 3.008642120700 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 0.436300000000 1.000000000000 At:def2-QZVPP Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 7 6 4 4 1 17 14 10 4 1 9090.280000000001 1373.070000000000 307.950000000000 48.017600000000 23.909900000000 14.933400000000 9.331710000000 5.832060000000 2.287870000000 1.253723800800 14.805780876000 11.855783628000 2.581878236000 0.614606919760 0.314867166360 0.154416691530 0.072866424566 0.000035000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000242000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000815000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.008465000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.147333000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.632415000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.616406000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.619258000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.785124000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.157714736390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.280074908390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.523594289060 0.000000000000 0.000000000000 0.000000000000 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 124.602000000000 20.889900000000 13.058500000000 8.160610000000 5.098080000000 2.378760000000 1.237550000000 8.797758432100 8.099643150200 0.676297197750 0.607850179300 0.261165614170 0.119486112570 0.052899086095 0.000468000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.016124000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.171196000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.408875000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.016407000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.588172000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500997000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.238328102130 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.285858308340 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.460509359650 0.000000000000 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 76.152584155000 17.982092186000 5.890031656400 5.600150312100 2.478262206200 1.392875025600 0.785605513820 0.441739787410 0.249847335630 0.127000000000 0.000546451454 0.000000000000 0.000000000000 0.000000000000 0.007049811672 0.000000000000 0.000000000000 0.000000000000 -0.597113310460 0.000000000000 0.000000000000 0.000000000000 0.565172039270 0.000000000000 0.000000000000 0.000000000000 0.323443183440 0.000000000000 0.000000000000 0.000000000000 0.395112634560 0.000000000000 0.000000000000 0.000000000000 0.270948388620 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 0.538900000000 0.228700000000 1.423720000000 3.008642120700 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 0.436300000000 1.000000000000 At:def2-SVPD Weigend and Ahlrichs' Gaussian basis set 3 0 1 2 5 5 3 11 8 7 303.233761760000 20.289449240000 15.383783126000 7.470218423200 1.873160834600 0.974268475430 8.961011249800 1.780428429400 0.292694611430 0.113953531190 0.042558321816 0.000635049698 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.138231653500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.383331932830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.668375603380 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.915458779920 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.255595679980 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.023092977605 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.316906359390 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 10.722023134000 8.482333865600 1.347429129400 0.628240114670 2.481489683900 0.310365184700 0.101448620430 0.026996558228 0.261948700080 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.466072282640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.421198533090 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.106432244570 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 20.799819604000 7.166461677000 2.693439704800 1.317511242300 0.599970662930 0.235000000000 0.067929272623 0.006522796538 0.000000000000 0.000000000000 -0.067780885217 0.000000000000 0.000000000000 0.339549913350 0.000000000000 0.000000000000 0.508995591780 0.000000000000 0.000000000000 0.275267717590 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 At:def2-TZVPD Weigend and Ahlrichs' Gaussian basis set 4 0 1 2 3 7 6 4 2 12 11 9 2 3635.980935600000 537.641298230000 91.600030756000 20.200005804000 16.893873824000 18.177216938000 7.231785208200 1.949619973900 0.992266952360 0.319571788810 0.123425398090 0.040936378211 0.000125714635 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000759508838 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002579098235 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.547721876990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.784175077860 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.130236270020 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.964735667470 0.000000000000 0.000000000000 0.000000000000 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 216.815189280000 10.592298115000 7.459658543000 8.948415647100 5.969459246400 2.109908820900 1.023637037300 0.421863565650 0.177571322680 0.069670886939 0.020397906578 0.000169752971 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.226837557930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.473368483770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.150129534750 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.270481417880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.636712177220 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.380574726150 0.000000000000 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 70.619633393000 16.212096478000 7.360740147900 2.930905259200 1.608541482300 0.841941627150 0.413356779570 0.174000000000 0.059789898654 0.000599740229 0.000000000000 0.000000000000 0.000000000000 0.009344595284 0.000000000000 0.000000000000 0.000000000000 -0.070748413897 0.000000000000 0.000000000000 0.000000000000 0.240373660770 0.000000000000 0.000000000000 0.000000000000 0.418413726240 0.000000000000 0.000000000000 0.000000000000 0.328326510440 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 0.374080000000 1.800000000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 At:def2-TZVPPD Weigend and Ahlrichs' Gaussian basis set 4 0 1 2 3 7 6 4 2 12 11 9 2 3635.980935600000 537.641298230000 91.600030756000 20.200005804000 16.893873824000 18.177216938000 7.231785208200 1.949619973900 0.992266952360 0.319571788810 0.123425398090 0.040936378211 0.000125714635 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000759508838 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002579098235 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.547721876990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.784175077860 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.130236270020 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.964735667470 0.000000000000 0.000000000000 0.000000000000 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 216.815189280000 10.592298115000 7.459658543000 8.948415647100 5.969459246400 2.109908820900 1.023637037300 0.421863565650 0.177571322680 0.069670886939 0.020397906578 0.000169752971 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.226837557930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.473368483770 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.150129534750 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.270481417880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.636712177220 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.380574726150 0.000000000000 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 70.619633393000 16.212096478000 7.360740147900 2.930905259200 1.608541482300 0.841941627150 0.413356779570 0.174000000000 0.059789898654 0.000599740229 0.000000000000 0.000000000000 0.000000000000 0.009344595284 0.000000000000 0.000000000000 0.000000000000 -0.070748413897 0.000000000000 0.000000000000 0.000000000000 0.240373660770 0.000000000000 0.000000000000 0.000000000000 0.418413726240 0.000000000000 0.000000000000 0.000000000000 0.328326510440 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 0.374080000000 1.800000000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 At:def2-QZVPD Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 8 7 5 4 1 18 15 11 4 1 9090.280000000001 1373.070000000000 307.950000000000 48.017600000000 23.909900000000 14.933400000000 9.331710000000 5.832060000000 2.287870000000 1.253723800800 14.805780876000 11.855783628000 2.581878236000 0.614606919760 0.314867166360 0.154416691530 0.072866424566 0.033450798374 0.000035000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000242000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000815000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.008465000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.147333000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.632415000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.616406000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.619258000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.785124000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.157714736390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.280074908390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.523594289060 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 124.602000000000 20.889900000000 13.058500000000 8.160610000000 5.098080000000 2.378760000000 1.237550000000 8.797758432100 8.099643150200 0.676297197750 0.607850179300 0.261165614170 0.119486112570 0.052899086095 0.015692454478 0.000468000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.016124000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.171196000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.408875000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.016407000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.588172000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500997000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.238328102130 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.285858308340 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.460509359650 0.000000000000 0.000000000000 0.000000000000 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 76.152584155000 17.982092186000 5.890031656400 5.600150312100 2.478262206200 1.392875025600 0.785605513820 0.441739787410 0.249847335630 0.127000000000 0.050459262594 0.000546451454 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.007049811672 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.597113310460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.565172039270 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.323443183440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.395112634560 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.270948388620 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 0.538900000000 0.228700000000 1.423720000000 3.008642120700 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 0.436300000000 1.000000000000 At:def2-QZVPPD Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 8 7 5 4 1 18 15 11 4 1 9090.280000000001 1373.070000000000 307.950000000000 48.017600000000 23.909900000000 14.933400000000 9.331710000000 5.832060000000 2.287870000000 1.253723800800 14.805780876000 11.855783628000 2.581878236000 0.614606919760 0.314867166360 0.154416691530 0.072866424566 0.033450798374 0.000035000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000242000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000815000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.008465000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.147333000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.632415000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.616406000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.619258000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.785124000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.157714736390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.280074908390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.523594289060 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 124.602000000000 20.889900000000 13.058500000000 8.160610000000 5.098080000000 2.378760000000 1.237550000000 8.797758432100 8.099643150200 0.676297197750 0.607850179300 0.261165614170 0.119486112570 0.052899086095 0.015692454478 0.000468000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.016124000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.171196000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.408875000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.016407000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.588172000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.500997000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.238328102130 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.285858308340 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.460509359650 0.000000000000 0.000000000000 0.000000000000 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 76.152584155000 17.982092186000 5.890031656400 5.600150312100 2.478262206200 1.392875025600 0.785605513820 0.441739787410 0.249847335630 0.127000000000 0.050459262594 0.000546451454 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.007049811672 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.597113310460 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.565172039270 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.323443183440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.395112634560 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.270948388620 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 0.538900000000 0.228700000000 1.423720000000 3.008642120700 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 0.436300000000 1.000000000000 At:cc-pVDZ-PP-RI Hattig's auxiliary basis set 5 0 1 2 3 4 7 6 5 3 2 7 6 5 3 2 10.243800000000 6.063270000000 3.586510000000 1.731240000000 0.675743000000 0.312508000000 0.184435000000 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 4.427130000000 3.404490000000 2.342490000000 0.948409000000 0.415732000000 0.256775000000 1.000000000000 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1.447350000000 0.434621000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 3.666910000000 0.814114000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 At:cc-pVTZ-PP-RI Hattig's auxiliary basis set 6 0 1 2 3 4 5 8 8 7 5 3 2 8 8 7 5 3 2 7.358500000000 5.345010000000 3.776450000000 2.712290000000 1.152810000000 0.654714000000 0.363419000000 0.156674000000 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 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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 59.994624300000 33.322264100000 18.508109700000 10.280031800000 5.709934300000 3.171549300000 1.761631000000 0.978500300000 0.543511800000 0.301896700000 0.167690600000 0.093144900000 0.209134599000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.977886864400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 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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 0.000000000000 0.000000000000 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 105.793791700000 43.620255900000 18.739577900000 8.346884500000 3.833225700000 1.803921900000 0.864199600000 0.418526800000 0.203430000000 0.014029438700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.032391783500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.025226413300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.999058344300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 15.179119600000 7.320783200000 4.028125200000 2.000887900000 1.001393200000 0.502434400000 0.014428737400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.108567947100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.890158415500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.442292671900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 3.618498540700 1.569269055000 0.680560000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.830319800000 1.000000000000 At:def2-QZVPP-RI-J Weigend's Coulomb fitting basis set 5 0 1 2 3 4 8 4 3 2 1 11 5 5 3 1 58.203831700000 34.066999300000 20.039410800000 12.176794000000 7.162819800000 2.553711100000 1.502183000000 0.581604100000 0.305756700000 0.179856900000 0.099899700000 -0.184841400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.328691300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -6.112944700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 15.681545700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -18.310710000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 8.593295000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 2.072059300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.662077900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.533676700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.118471400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.018524500000 4.950678600000 1.897930900000 0.717386500000 0.268894200000 0.100508300000 0.030357800000 0.000000000000 0.000000000000 0.000000000000 -0.066585500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.060114500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.002652800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000892500000 10.111816900000 4.080573900000 1.623567800000 0.640582600000 0.252041400000 0.006786300000 0.000000000000 0.000000000000 -0.022990700000 0.000000000000 0.000000000000 0.018518300000 0.000000000000 0.000000000000 0.000000000000 -0.014889000000 0.000000000000 0.000000000000 0.000000000000 -0.018720900000 1.536278700000 0.761394300000 0.377030000000 -0.001467000000 0.000000000000 0.000227600000 0.000000000000 0.000000000000 0.005903500000 0.822352200000 -0.002812800000 At:def2-ECP-60 Stuttgart-Koeln ECP * NCORE = 60 LMAX =3 f-ul 19.870198000000 2 5.812163000000 26.416452000000 2 5.753715000000 0.994970000000 2 2.513472000000 1.490701000000 2 2.536261000000 s-ul 49.957158000000 2 30.200832000000 283.210371000000 2 13.612306000000 62.281052000000 2 8.529340000000 -19.870198000000 2 5.812163000000 -26.416452000000 2 5.753715000000 -0.994970000000 2 2.513472000000 -1.490701000000 2 2.536261000000 p-ul 71.982371000000 2 10.854065000000 143.903532000000 2 9.468229000000 4.871759000000 2 7.031114000000 8.983059000000 2 6.143858000000 -19.870198000000 2 5.812163000000 -26.416452000000 2 5.753715000000 -0.994970000000 2 2.513472000000 -1.490701000000 2 2.536261000000 d-ul 36.363237000000 2 8.313515000000 54.548970000000 2 7.998965000000 9.776285000000 2 5.179966000000 14.264755000000 2 4.942226000000 -19.870198000000 2 5.812163000000 -26.416452000000 2 5.753715000000 -0.994970000000 2 2.513472000000 -1.490701000000 2 2.536261000000 * At:MCDHF-ECP-60 Stuttgart-Koeln MCDFH ECP * NCORE = 60 LMAX =5 h-ul 0.000000000000 2 1.000000000000 s-ul 49.957158000000 2 30.200832000000 283.210371000000 2 13.612306000000 62.281052000000 2 8.529340000000 p-ul 71.982371000000 2 10.854065000000 143.903532000000 2 9.468229000000 4.871759000000 2 7.031114000000 8.983059000000 2 6.143858000000 d-ul 36.363237000000 2 8.313515000000 54.548970000000 2 7.998965000000 9.776285000000 2 5.179966000000 14.264755000000 2 4.942226000000 f-ul 19.870198000000 2 5.812163000000 26.416452000000 2 5.753715000000 0.994970000000 2 2.513472000000 1.490701000000 2 2.536261000000 g-ul -22.223203000000 2 9.895778000000 -26.715476000000 2 9.737334000000 -0.373044000000 2 3.013331000000 -0.485946000000 2 3.097763000000 *