Hf:cc-pVDZ-PP Peterson's correlation consistent ECP basis set 4 0 1 2 3 4 4 3 1 8 7 6 1 29.265000000000 18.349100000000 11.525700000000 4.385990000000 0.891080000000 0.405740000000 0.095067000000 0.035868000000 0.029433000000 -0.009077000000 0.030942000000 0.000000000000 -0.198734000000 0.061192000000 -0.163177000000 0.000000000000 0.435933000000 -0.135474000000 0.310005000000 0.000000000000 -0.773097000000 0.253047000000 -0.528942000000 0.000000000000 0.867758000000 -0.369932000000 1.256244000000 0.000000000000 0.420292000000 -0.331443000000 -0.497026000000 0.000000000000 0.013193000000 0.657799000000 -1.810284000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 7.119960000000 4.601820000000 2.900460000000 0.937791000000 0.391500000000 0.107152000000 0.036771000000 0.178613000000 -0.048591000000 -0.065878000000 0.000000000000 -0.508550000000 0.139859000000 0.187146000000 0.000000000000 0.181206000000 -0.046223000000 -0.048838000000 0.000000000000 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0.444594000000 -0.420650000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1.080700000000 0.460000000000 0.195800000000 0.083400000000 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 1.099800000000 0.417500000000 0.158500000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.769400000000 0.278100000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 0.504200000000 1.000000000000 Hf:aug-cc-pVDZ-PP Peterson's correlation consistent ECP basis set 4 0 1 2 3 5 5 4 2 9 8 7 2 29.265000000000 18.349100000000 11.525700000000 4.385990000000 0.891080000000 0.405740000000 0.095067000000 0.035868000000 0.013500000000 0.029433000000 -0.009077000000 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1.000000000000 Hf:aug-cc-pVTZ-PP Peterson's correlation consistent ECP basis set 5 0 1 2 3 4 6 6 5 3 2 11 10 9 3 2 26.504200000000 16.584000000000 10.383100000000 6.495500000000 3.464310000000 0.986200000000 0.457828000000 0.132118000000 0.066967000000 0.029010000000 0.012600000000 0.032017000000 -0.009220000000 -0.005187000000 0.026620000000 0.000000000000 0.000000000000 -0.258338000000 0.076675000000 0.078069000000 -0.051092000000 0.000000000000 0.000000000000 0.741958000000 -0.225641000000 -0.263341000000 -0.013386000000 0.000000000000 0.000000000000 -0.597246000000 0.185568000000 0.163173000000 -0.249396000000 0.000000000000 0.000000000000 -0.467433000000 0.156549000000 0.412145000000 1.137723000000 0.000000000000 0.000000000000 0.781438000000 -0.311417000000 -0.927919000000 -3.291974000000 0.000000000000 0.000000000000 0.533756000000 -0.394523000000 -0.355285000000 3.095296000000 0.000000000000 0.000000000000 0.036380000000 0.203483000000 2.590111000000 0.523381000000 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0.000000000000 1.000000000000 1.619000000000 0.679900000000 0.222600000000 0.072900000000 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 1.360200000000 0.428200000000 0.134800000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 Hf:aug-cc-pwCV5Z-PP Peterson's correlation consistent ECP basis set 7 0 1 2 3 4 5 6 10 10 9 6 5 4 3 19 16 14 6 5 4 3 127.748000000000 79.471600000000 45.445500000000 28.381500000000 17.726800000000 11.070900000000 6.894590000000 4.455000000000 3.548640000000 2.700000000000 1.966970000000 1.189670000000 0.722518000000 0.416445000000 0.230805000000 0.103799000000 0.049717000000 0.023770000000 0.011400000000 0.000000000000 0.000000000000 -0.000265000000 -0.000215000000 -0.000205000000 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0.000000000000 0.000000000000 0.000000000000 0.317723000000 0.868136000000 -0.833201000000 -0.100552000000 3.124323000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.261822000000 -1.655770000000 -0.428552000000 0.422644000000 -1.352659000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.126283000000 0.444594000000 0.653041000000 0.476140000000 -0.420650000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 1.735700000000 0.889700000000 0.456000000000 0.233700000000 0.083400000000 0.029700000000 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 1.975500000000 0.958200000000 0.464700000000 0.158500000000 0.054000000000 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 1.813600000000 0.840300000000 0.278100000000 0.092000000000 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 1.565700000000 0.504200000000 0.162400000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 Hf:def2-SV(P) Weigend and Ahlrichs' Gaussian basis set 3 0 1 2 6 3 2 7 6 5 14.592485000000 11.547491000000 4.911297392800 0.796654694090 0.342340728940 0.098109197714 0.036190984443 -0.801962988120 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.526160282900 0.000000000000 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 6.726531000000 5.959979000000 1.092111705400 0.497028232170 0.202589737920 0.033600000000 0.650762054659 0.000000000000 0.000000000000 -0.837135086203 0.000000000000 0.000000000000 0.505705062862 0.000000000000 0.000000000000 0.519653886905 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 3.982062322900 1.307798777200 0.532723102980 0.205649544880 0.073099858787 -0.042446023944 0.000000000000 0.184092325640 0.000000000000 0.414844235157 0.000000000000 0.442243034969 0.000000000000 0.000000000000 1.000000000000 Hf:def2-SVP Weigend and Ahlrichs' Gaussian basis set 4 0 1 2 3 6 3 2 1 7 6 5 1 14.592485000000 11.547491000000 4.911297392800 0.796654694090 0.342340728940 0.098109197714 0.036190984443 -0.801962988120 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.526160282900 0.000000000000 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 6.726531000000 5.959979000000 1.092111705400 0.497028232170 0.202589737920 0.033600000000 0.650762054659 0.000000000000 0.000000000000 -0.837135086203 0.000000000000 0.000000000000 0.505705062862 0.000000000000 0.000000000000 0.519653886905 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 3.982062322900 1.307798777200 0.532723102980 0.205649544880 0.073099858787 -0.042446023944 0.000000000000 0.184092325640 0.000000000000 0.414844235157 0.000000000000 0.442243034969 0.000000000000 0.000000000000 1.000000000000 0.315470000000 1.000000000000 Hf:def2-TZVP Weigend and Ahlrichs' Gaussian basis set 4 0 1 2 3 6 4 3 1 9 7 5 1 24.000000000000 16.000000000000 14.400000000000 10.304504667000 3.842651082400 0.932960290490 0.426153209420 0.093366560195 0.035532895141 0.193694486440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -3.506463078200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 4.308258100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.910458097420 0.000000000000 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 17.000000000000 11.738072097000 4.920396716100 1.125172613800 0.542201140550 0.256594478770 0.065000000000 -0.030316491880 0.000000000000 0.000000000000 0.000000000000 0.101392796860 0.000000000000 0.000000000000 0.000000000000 -0.282279246570 0.000000000000 0.000000000000 0.000000000000 0.520320085010 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 3.982062322900 1.307798777200 0.532723102980 0.205649544880 0.073099858787 -0.042446023944 0.000000000000 0.000000000000 0.184092325640 0.000000000000 0.000000000000 0.414844235160 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.315470000000 1.000000000000 Hf:def2-TZVPP Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 6 4 3 2 1 9 7 5 2 1 24.000000000000 16.000000000000 14.400000000000 10.304504667000 3.842651082400 0.932960290490 0.426153209420 0.093366560195 0.035532895141 0.193694486440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -3.506463078200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 4.308258100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.910458097420 0.000000000000 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 17.000000000000 11.738072097000 4.920396716100 1.125172613800 0.542201140550 0.256594478770 0.065000000000 -0.030316491880 0.000000000000 0.000000000000 0.000000000000 0.101392796860 0.000000000000 0.000000000000 0.000000000000 -0.282279246570 0.000000000000 0.000000000000 0.000000000000 0.520320085010 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 3.982062322900 1.307798777200 0.532723102980 0.205649544880 0.073099858787 -0.042446023944 0.000000000000 0.000000000000 0.184092325640 0.000000000000 0.000000000000 0.414844235160 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.531040000000 0.165370000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 0.290360000000 1.000000000000 Hf:def2-QZVP Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 7 5 4 3 1 10 8 6 3 1 24.000000000000 16.000000000000 14.400000000000 10.304504667000 3.837279779200 0.946490280500 0.443979312990 0.136560094450 0.066549732509 0.028719110054 0.193694486440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -3.506463078200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 4.308258100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.910458097420 0.000000000000 0.000000000000 0.000000000000 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 17.000000000000 11.738072097000 4.920396716100 1.125172613800 0.542201140550 0.256594478770 0.100000000000 0.041700000000 -0.030316491880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.101392796860 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.282279246570 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.520320085010 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 6.964477530900 5.727522758700 1.150330541600 0.475594829910 0.187744147590 0.068439488104 0.090606952386 0.000000000000 0.000000000000 0.000000000000 -0.164598997140 0.000000000000 0.000000000000 0.000000000000 0.513757182500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.978071696900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.803870000000 0.315470000000 0.123800000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.290360000000 1.000000000000 Hf:def2-QZVPP Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 7 5 4 3 2 10 8 6 3 2 24.000000000000 16.000000000000 14.400000000000 10.304504667000 3.837279779200 0.946490280500 0.443979312990 0.136560094450 0.066549732509 0.028719110054 0.193694486440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -3.506463078200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 4.308258100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.910458097420 0.000000000000 0.000000000000 0.000000000000 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 17.000000000000 11.738072097000 4.920396716100 1.125172613800 0.542201140550 0.256594478770 0.100000000000 0.041700000000 -0.030316491880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.101392796860 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.282279246570 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.520320085010 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 6.964477530900 5.727522758700 1.150330541600 0.475594829910 0.187744147590 0.068439488104 0.090606952386 0.000000000000 0.000000000000 0.000000000000 -0.164598997140 0.000000000000 0.000000000000 0.000000000000 0.513757182500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.978071696900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.803870000000 0.315470000000 0.123800000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.488200000000 0.189260000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 Hf:def2-SVPD Weigend and Ahlrichs' Gaussian basis set 4 0 1 2 3 6 4 2 1 7 7 5 1 14.592485000000 11.547491000000 4.911297392800 0.796654694090 0.342340728940 0.098109197714 0.036190984443 -0.801962988120 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.526160282900 0.000000000000 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 6.726531000000 5.959979000000 1.092111705400 0.497028232170 0.202589737920 0.033600000000 0.082500000000 0.650762054659 0.000000000000 0.000000000000 0.000000000000 -0.837135086203 0.000000000000 0.000000000000 0.000000000000 0.505705062862 0.000000000000 0.000000000000 0.000000000000 0.519653886905 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 3.982062322900 1.307798777200 0.532723102980 0.205649544880 0.073099858787 -0.042446023944 0.000000000000 0.184092325640 0.000000000000 0.414844235157 0.000000000000 0.442243034969 0.000000000000 0.000000000000 1.000000000000 0.315470000000 1.000000000000 Hf:def2-TZVPD Weigend and Ahlrichs' Gaussian basis set 4 0 1 2 3 6 5 3 1 9 8 5 1 24.000000000000 16.000000000000 14.400000000000 10.304504667000 3.842651082400 0.932960290490 0.426153209420 0.093366560195 0.035532895141 0.193694486440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -3.506463078200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 4.308258100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.910458097420 0.000000000000 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 17.000000000000 11.738072097000 4.920396716100 1.125172613800 0.542201140550 0.256594478770 0.065000000000 0.027141733701 -0.030316491880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.101392796860 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.282279246570 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.520320085010 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 3.982062322900 1.307798777200 0.532723102980 0.205649544880 0.073099858787 -0.042446023944 0.000000000000 0.000000000000 0.184092325640 0.000000000000 0.000000000000 0.414844235160 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.315470000000 1.000000000000 Hf:def2-TZVPPD Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 6 5 3 2 1 9 8 5 2 1 24.000000000000 16.000000000000 14.400000000000 10.304504667000 3.842651082400 0.932960290490 0.426153209420 0.093366560195 0.035532895141 0.193694486440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -3.506463078200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 4.308258100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.910458097420 0.000000000000 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 17.000000000000 11.738072097000 4.920396716100 1.125172613800 0.542201140550 0.256594478770 0.065000000000 0.027141733701 -0.030316491880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.101392796860 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.282279246570 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.520320085010 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 3.982062322900 1.307798777200 0.532723102980 0.205649544880 0.073099858787 -0.042446023944 0.000000000000 0.000000000000 0.184092325640 0.000000000000 0.000000000000 0.414844235160 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.531040000000 0.165370000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 0.290360000000 1.000000000000 Hf:def2-QZVPD Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 7 6 4 3 1 10 9 6 3 1 24.000000000000 16.000000000000 14.400000000000 10.304504667000 3.837279779200 0.946490280500 0.443979312990 0.136560094450 0.066549732509 0.028719110054 0.193694486440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -3.506463078200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 4.308258100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.910458097420 0.000000000000 0.000000000000 0.000000000000 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 17.000000000000 11.738072097000 4.920396716100 1.125172613800 0.542201140550 0.256594478770 0.100000000000 0.041700000000 0.020187520429 -0.030316491880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.101392796860 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.282279246570 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.520320085010 0.000000000000 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 6.964477530900 5.727522758700 1.150330541600 0.475594829910 0.187744147590 0.068439488104 0.090606952386 0.000000000000 0.000000000000 0.000000000000 -0.164598997140 0.000000000000 0.000000000000 0.000000000000 0.513757182500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.978071696900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.803870000000 0.315470000000 0.123800000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.290360000000 1.000000000000 Hf:def2-QZVPPD Weigend and Ahlrichs' Gaussian basis set 5 0 1 2 3 4 7 6 4 3 2 10 9 6 3 2 24.000000000000 16.000000000000 14.400000000000 10.304504667000 3.837279779200 0.946490280500 0.443979312990 0.136560094450 0.066549732509 0.028719110054 0.193694486440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -3.506463078200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 4.308258100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.910458097420 0.000000000000 0.000000000000 0.000000000000 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 17.000000000000 11.738072097000 4.920396716100 1.125172613800 0.542201140550 0.256594478770 0.100000000000 0.041700000000 0.020187520429 -0.030316491880 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.101392796860 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.282279246570 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.520320085010 0.000000000000 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 6.964477530900 5.727522758700 1.150330541600 0.475594829910 0.187744147590 0.068439488104 0.090606952386 0.000000000000 0.000000000000 0.000000000000 -0.164598997140 0.000000000000 0.000000000000 0.000000000000 0.513757182500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.978071696900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.803870000000 0.315470000000 0.123800000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.488200000000 0.189260000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 Hf:LANL2DZ Hay and Wadt's LANL2DZ Gaussian basis set 3 0 1 2 3 3 2 5 6 3 1.950000000000 1.183000000000 0.389700000000 0.165600000000 0.042400000000 -1.226085000000 1.077838200000 0.000000000000 1.569507400000 -1.501086200000 0.000000000000 0.493341200000 -1.198217500000 0.000000000000 0.000000000000 1.229029600000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1.972000000000 1.354000000000 0.413400000000 0.342700000000 0.080400000000 0.027400000000 -0.632346700000 0.000000000000 0.000000000000 1.046516200000 0.000000000000 0.000000000000 0.580167000000 0.000000000000 0.000000000000 0.000000000000 -0.173917800000 0.000000000000 0.000000000000 1.084164400000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.822600000000 0.258500000000 0.076200000000 0.449040500000 0.000000000000 0.672389100000 0.000000000000 0.000000000000 1.000000000000 Hf:def2-SV(P)-RI Weigend's auxiliary basis set 5 0 1 2 3 4 8 7 6 3 2 8 7 6 5 4 4.735670120000 3.157113410000 2.104742270000 1.193228000000 0.459133350000 0.309812440000 0.158453050000 0.077850200000 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 6.920401990000 3.070956310000 2.180304810000 1.138553410000 0.440494980000 0.294596460000 0.080723140000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 3.236293850000 2.157529240000 1.069116080000 0.464949480000 0.299112890000 0.120160190000 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 3.863115420000 1.844492700000 0.899287420000 0.426947600000 0.178654250000 -0.532053910000 0.000000000000 0.000000000000 2.012436890000 0.000000000000 0.000000000000 1.058014010000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 1.626325820000 1.097497120000 0.392606900000 0.191273550000 0.673971390000 0.000000000000 2.072114250000 0.000000000000 0.641861890000 0.000000000000 0.000000000000 1.000000000000 Hf:def2-SVP-RI Weigend's auxiliary basis set 6 0 1 2 3 4 5 8 8 7 5 3 1 8 8 7 5 3 1 5.092830000000 3.000220000000 1.819530000000 1.222990000000 0.531012000000 0.301280000000 0.144310000000 0.076766200000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 10.312700000000 5.693370000000 4.475930000000 1.802280000000 0.893992000000 0.607174000000 0.161942000000 0.085387900000 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 6.863140000000 4.081680000000 2.378100000000 1.120110000000 0.635273000000 0.174656000000 0.136067000000 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 4.267260000000 1.745170000000 0.801493000000 0.291575000000 0.119094000000 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 1.429730000000 0.710769000000 0.162350000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.613569000000 1.000000000000 Hf:def2-TZVP-RI Weigend's auxiliary basis set 6 0 1 2 3 4 5 8 8 7 5 3 2 8 8 7 5 3 2 5.092830000000 3.000220000000 1.819530000000 1.222990000000 0.531012000000 0.301280000000 0.130442000000 0.075098700000 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 7.302590000000 3.704410000000 2.360800000000 1.496070000000 0.785931000000 0.382544000000 0.212877000000 0.090296900000 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 6.741690000000 3.935400000000 2.311290000000 1.118460000000 0.619005000000 0.237008000000 0.123949000000 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 4.163460000000 1.827410000000 0.861883000000 0.454914000000 0.176995000000 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 1.221720000000 0.495418000000 0.174961000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.805121000000 0.419572000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 Hf:def2-TZVPP-RI Weigend's auxiliary basis set 7 0 1 2 3 4 5 6 8 8 7 5 4 3 1 8 8 7 5 4 3 1 5.092830000000 3.000220000000 1.819530000000 1.222990000000 0.531012000000 0.301280000000 0.128077000000 0.073461300000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 8.729340000000 4.375140000000 2.597570000000 1.512230000000 0.790318000000 0.395545000000 0.205025000000 0.088276800000 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 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0.870041000000 0.322739000000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 Hf:def2-QZVPP-RI-JK Weigend's Coulomb/exchange fitting basis set 7 0 1 2 3 4 5 6 11 9 9 7 4 3 2 13 12 11 9 5 3 2 30.593534100000 18.878378700000 11.649504600000 7.188813300000 4.436221300000 2.710524500000 1.689433100000 1.042584600000 0.643405800000 0.397064600000 0.245041300000 0.151223200000 0.094258200000 0.017226233300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.091129807700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.995690019600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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 1.000000000000 16.564910300000 8.791953100000 4.666497100000 2.476571200000 1.250576500000 0.600852500000 0.318891400000 0.161032300000 0.085465500000 0.004866586900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.025523554500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.293588219800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.477277167500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.827851029600 0.000000000000 0.000000000000 0.000000000000 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 1.579208100000 0.712107100000 0.338995600000 0.178177000000 0.095554200000 0.707706068200 0.000000000000 0.000000000000 0.000000000000 0.706506985800 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 1.360507946100 0.664463517900 0.324519800000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.887611014700 0.341389020000 1.000000000000 0.000000000000 0.000000000000 1.000000000000 Hf:def2-QZVPP-RI-J Weigend's Coulomb fitting basis set 5 0 1 2 3 4 8 5 5 2 3 11 5 5 3 3 22.737919800000 13.989311300000 8.394409300000 4.937887700000 2.847406900000 1.708611600000 1.005065600000 0.509025200000 0.200500700000 0.120336900000 0.070786400000 0.000000000000 0.338676700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -1.815206700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 4.072648500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -3.126264300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -2.296244500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 2.121136900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.620634500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.214952500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.124449100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.058890400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.019608100000 8.687615900000 2.952054400000 0.988228300000 0.327900300000 0.108480400000 0.004440400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.017711700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.033768800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.013384800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.032922500000 5.385324700000 1.891004200000 0.705432200000 0.273392300000 0.107345400000 -0.007875200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.025162000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.016240300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.009668000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.003331000000 1.585627700000 0.502569000000 0.180695300000 -0.016388200000 0.000000000000 0.007077200000 0.000000000000 0.000000000000 0.000440400000 1.514319300000 0.616940600000 0.249773500000 -0.015093500000 0.000000000000 0.000000000000 0.000000000000 -0.014124100000 0.000000000000 0.000000000000 0.000000000000 -0.002501300000 Hf:def2-ECP-60 Stuttgart-Koeln ECP * NCORE = 60 LMAX =3 f-ul 10.046722510000 2 1.785769840000 s-ul 1499.284710730000 2 14.769959000000 40.282101360000 2 7.384979400000 -10.046722510000 2 1.785769840000 p-ul 397.733005330000 2 9.849489500000 19.316405860000 2 4.924744500000 -10.046722510000 2 1.785769840000 d-ul 101.329805260000 2 6.096756400000 5.873438210000 2 3.048378200000 -10.046722510000 2 1.785769840000 * Hf:LANL2DZ-ECP-60 LANL2DZ ECP * NCORE = 60 LMAX =4 g-ul -60.000000000000 1 685.550293100000 -588.498066400000 2 151.808048500000 -199.774882000000 2 38.052209900000 -77.236512100000 2 10.205754400000 -14.653259600000 2 3.437628700000 -0.676220400000 2 0.899753900000 s-ul 3.000000000000 0 380.109672500000 31.339553200000 1 724.623450500000 1251.686613800000 2 281.476460300000 700.890010600000 2 89.359098800000 266.044584500000 2 22.976577300000 465.019615500000 2 3.670003500000 -369.540456800000 2 3.470300000000 p-ul 2.000000000000 0 228.313577100000 60.277697200000 1 64.087844700000 192.217498300000 2 20.513928900000 339.646008900000 2 3.164373600000 -266.106654300000 2 2.988092400000 d-ul 3.000000000000 0 143.710239900000 54.657676000000 1 63.185917000000 217.581142700000 2 32.022744900000 125.136308400000 2 10.767492200000 37.620319500000 2 3.100326000000 f-ul 4.000000000000 0 85.039585300000 49.635839300000 1 41.819882000000 178.465722200000 2 19.652496700000 82.007717300000 2 6.077712000000 6.306394300000 2 1.477669300000 * Hf:MCDHF-ECP-60 Stuttgart-Koeln MCDFH ECP * NCORE = 60 LMAX =5 h-ul 0.000000000000 2 1.000000000000 s-ul 478.237404000000 2 10.248856000000 0.388024000000 4 10.729127000000 -1.071232000000 2 1.964856000000 p-ul 101.046818000000 2 8.683462000000 212.197761000000 2 7.916920000000 0.132646000000 4 9.379243000000 0.453108000000 4 8.244209000000 -0.407914000000 2 1.596686000000 -0.561817000000 2 1.710281000000 d-ul 43.115467000000 2 5.189557000000 65.934732000000 2 5.253229000000 0.025912000000 4 5.937871000000 0.033741000000 4 5.712906000000 -0.280579000000 2 1.014856000000 -0.084849000000 2 0.473712000000 f-ul 4.811801000000 2 1.912608000000 6.418574000000 2 1.880740000000 g-ul -4.636585000000 2 2.724180000000 -5.767288000000 2 2.708953000000 *