mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
2136 lines
214 KiB
Plaintext
Executable File
2136 lines
214 KiB
Plaintext
Executable File
Hf:cc-pVDZ-PP
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Peterson's correlation consistent ECP basis set
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4
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0 1 2 3
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4 4 3 1
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8 7 6 1
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29.265000000000 18.349100000000 11.525700000000 4.385990000000 0.891080000000 0.405740000000 0.095067000000 0.035868000000
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0.029433000000 -0.009077000000 0.030942000000 0.000000000000
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-0.198734000000 0.061192000000 -0.163177000000 0.000000000000
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0.435933000000 -0.135474000000 0.310005000000 0.000000000000
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-0.773097000000 0.253047000000 -0.528942000000 0.000000000000
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0.867758000000 -0.369932000000 1.256244000000 0.000000000000
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0.420292000000 -0.331443000000 -0.497026000000 0.000000000000
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0.013193000000 0.657799000000 -1.810284000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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7.119960000000 4.601820000000 2.900460000000 0.937791000000 0.391500000000 0.107152000000 0.036771000000
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0.178613000000 -0.048591000000 -0.065878000000 0.000000000000
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-0.508550000000 0.139859000000 0.187146000000 0.000000000000
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0.181206000000 -0.046223000000 -0.048838000000 0.000000000000
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0.636437000000 -0.228294000000 -0.361518000000 0.000000000000
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0.434884000000 -0.157563000000 -0.174334000000 0.000000000000
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0.044217000000 0.528819000000 0.919041000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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7.498270000000 4.696180000000 1.063600000000 0.418821000000 0.154566000000 0.052644000000
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0.014491000000 -0.016546000000 0.000000000000
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-0.052968000000 0.061873000000 0.000000000000
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0.238044000000 -0.316741000000 0.000000000000
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0.435275000000 -0.527412000000 0.000000000000
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0.424420000000 0.342866000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.270000000000
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1.000000000000
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Hf:cc-pVTZ-PP
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Peterson's correlation consistent ECP basis set
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5
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0 1 2 3 4
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5 5 4 2 1
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10 9 8 2 1
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26.504200000000 16.584000000000 10.383100000000 6.495500000000 3.464310000000 0.986200000000 0.457828000000 0.132118000000 0.066967000000 0.029010000000
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0.032017000000 -0.009220000000 -0.005187000000 0.026620000000 0.000000000000
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-0.258338000000 0.076675000000 0.078069000000 -0.051092000000 0.000000000000
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0.741958000000 -0.225641000000 -0.263341000000 -0.013386000000 0.000000000000
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-0.597246000000 0.185568000000 0.163173000000 -0.249396000000 0.000000000000
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-0.467433000000 0.156549000000 0.412145000000 1.137723000000 0.000000000000
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0.781438000000 -0.311417000000 -0.927919000000 -3.291974000000 0.000000000000
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0.533756000000 -0.394523000000 -0.355285000000 3.095296000000 0.000000000000
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0.036380000000 0.203483000000 2.590111000000 0.523381000000 0.000000000000
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-0.013648000000 0.686296000000 -1.287713000000 -2.981769000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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15.272400000000 9.570350000000 5.036180000000 1.152150000000 0.562401000000 0.274204000000 0.120505000000 0.052812000000 0.022891000000
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-0.024916000000 0.006614000000 0.009417000000 0.019046000000 0.000000000000
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0.134967000000 -0.036926000000 -0.053087000000 -0.103953000000 0.000000000000
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-0.314528000000 0.088777000000 0.128287000000 0.251027000000 0.000000000000
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0.476604000000 -0.151417000000 -0.217008000000 -0.528963000000 0.000000000000
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0.484191000000 -0.204152000000 -0.325122000000 -0.800657000000 0.000000000000
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0.184494000000 -0.040135000000 -0.004651000000 1.651098000000 0.000000000000
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0.018639000000 0.366326000000 0.734343000000 0.119508000000 0.000000000000
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0.001504000000 0.562696000000 0.384998000000 -0.959023000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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11.975600000000 7.479980000000 4.673830000000 1.175030000000 0.528350000000 0.227757000000 0.094169000000 0.036631000000
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-0.001478000000 0.001239000000 -0.003133000000 0.000000000000
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0.018708000000 -0.020216000000 0.033477000000 0.000000000000
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-0.058087000000 0.066945000000 -0.103809000000 0.000000000000
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0.182334000000 -0.239256000000 0.471682000000 0.000000000000
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0.348664000000 -0.473677000000 0.519189000000 0.000000000000
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0.393350000000 -0.084303000000 -1.091746000000 0.000000000000
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0.277223000000 0.633330000000 0.008412000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.552100000000 0.160500000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.357900000000
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1.000000000000
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Hf:cc-pVQZ-PP
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Peterson's correlation consistent ECP basis set
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6
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0 1 2 3 4 5
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6 6 5 3 2 1
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14 11 10 3 2 1
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72.438900000000 45.216200000000 28.222000000000 17.638500000000 11.022600000000 6.884900000000 3.540130000000 1.911430000000 1.110840000000 0.621072000000 0.331736000000 0.118580000000 0.054852000000 0.025192000000
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0.001163000000 -0.000244000000 0.001218000000 0.001657000000 -0.018952000000 0.000000000000
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-0.011452000000 0.002798000000 -0.004635000000 -0.005979000000 0.112614000000 0.000000000000
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0.073962000000 -0.020225000000 -0.005587000000 -0.011803000000 -0.379158000000 0.000000000000
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-0.324356000000 0.094350000000 0.099294000000 0.160653000000 0.969596000000 0.000000000000
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0.737386000000 -0.221997000000 -0.281002000000 -0.454185000000 -1.805341000000 0.000000000000
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-0.492042000000 0.151467000000 0.144831000000 0.255778000000 1.799364000000 0.000000000000
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-0.550331000000 0.183198000000 0.484714000000 0.746035000000 -1.213605000000 0.000000000000
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0.006804000000 -0.003734000000 -0.288891000000 -0.239935000000 4.348753000000 0.000000000000
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0.548762000000 -0.201992000000 0.073713000000 -0.858020000000 -10.503825000000 0.000000000000
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0.589033000000 -0.334396000000 -1.645966000000 -2.535400000000 9.855168000000 0.000000000000
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0.206005000000 -0.199734000000 0.978350000000 4.953364000000 -2.526554000000 0.000000000000
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0.008801000000 0.391646000000 1.923870000000 -2.718921000000 -3.611706000000 0.000000000000
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-0.003080000000 0.645071000000 -1.296576000000 -0.350778000000 5.318902000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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27.551500000000 17.229600000000 10.780800000000 4.837950000000 1.191400000000 0.600708000000 0.307411000000 0.156227000000 0.076033000000 0.037342000000 0.018130000000
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0.004313000000 -0.001034000000 -0.001448000000 -0.003246000000 0.009388000000 0.000000000000
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-0.036602000000 0.009499000000 0.013600000000 0.027284000000 -0.058518000000 0.000000000000
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0.116070000000 -0.031449000000 -0.045418000000 -0.087531000000 0.160614000000 0.000000000000
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-0.292628000000 0.082770000000 0.120098000000 0.231686000000 -0.409539000000 0.000000000000
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0.442038000000 -0.140030000000 -0.203258000000 -0.471930000000 1.518392000000 0.000000000000
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0.478066000000 -0.192574000000 -0.294145000000 -0.820652000000 -0.458673000000 0.000000000000
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0.212214000000 -0.086562000000 -0.127619000000 1.144098000000 -2.657699000000 0.000000000000
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0.032753000000 0.206906000000 0.505844000000 0.914516000000 3.060287000000 0.000000000000
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0.004807000000 0.468429000000 0.578336000000 -0.977753000000 -0.621940000000 0.000000000000
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-0.000213000000 0.398856000000 0.117842000000 -0.306625000000 -0.628915000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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47.232200000000 13.104700000000 7.505010000000 4.518060000000 1.266960000000 0.627116000000 0.301560000000 0.141160000000 0.064207000000 0.027791000000
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0.000017000000 0.000007000000 -0.000033000000 0.000697000000 0.000000000000
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-0.000877000000 0.000575000000 -0.000378000000 -0.011035000000 0.000000000000
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0.015510000000 -0.016546000000 0.022045000000 0.066896000000 0.000000000000
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-0.057380000000 0.066074000000 -0.094712000000 -0.183977000000 0.000000000000
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0.145356000000 -0.187900000000 0.349724000000 0.801320000000 0.000000000000
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0.284309000000 -0.397545000000 0.602432000000 0.243022000000 0.000000000000
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0.347622000000 -0.277359000000 -0.524869000000 -1.883999000000 0.000000000000
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0.305493000000 0.336223000000 -0.798499000000 1.642578000000 0.000000000000
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0.163234000000 0.547192000000 0.604264000000 -0.099544000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.814100000000 0.296400000000 0.107900000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.704700000000 0.222600000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.428200000000
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1.000000000000
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Hf:cc-pV5Z-PP
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Peterson's correlation consistent ECP basis set
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7
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0 1 2 3 4 5 6
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7 7 6 4 3 2 1
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16 13 11 4 3 2 1
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127.748000000000 79.471600000000 45.445500000000 28.381500000000 17.726800000000 11.070900000000 6.894590000000 3.548640000000 1.966970000000 1.189670000000 0.722518000000 0.416445000000 0.230805000000 0.103799000000 0.049717000000 0.023770000000
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-0.000265000000 0.000050000000 -0.000215000000 -0.000205000000 -0.000436000000 -0.006539000000 0.000000000000
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0.001860000000 -0.000402000000 0.001327000000 0.000650000000 0.001777000000 0.033023000000 0.000000000000
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-0.013681000000 0.003456000000 -0.008281000000 0.002351000000 -0.001515000000 -0.131956000000 0.000000000000
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0.078922000000 -0.021956000000 0.043705000000 -0.039425000000 -0.032730000000 0.396538000000 0.000000000000
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-0.329426000000 0.096756000000 -0.178480000000 0.219768000000 0.222895000000 -1.013642000000 0.000000000000
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0.734146000000 -0.222762000000 0.405401000000 -0.544025000000 -0.572391000000 1.945838000000 0.000000000000
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-0.483541000000 0.151150000000 -0.288666000000 0.355848000000 0.343933000000 -1.787213000000 0.000000000000
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-0.552667000000 0.180240000000 -0.280959000000 0.615769000000 0.781405000000 0.240874000000 0.000000000000
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-0.004826000000 0.008155000000 -0.123897000000 -0.043528000000 0.462606000000 -4.110130000000 0.000000000000
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0.429513000000 -0.168152000000 0.506493000000 -0.628580000000 -2.782066000000 17.467104000000 0.000000000000
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0.570533000000 -0.261393000000 0.480897000000 -2.664498000000 -3.121679000000 -23.303930000000 0.000000000000
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0.311526000000 -0.284120000000 0.924808000000 2.667775000000 11.668826000000 11.925781000000 0.000000000000
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0.048776000000 -0.003980000000 -1.661372000000 2.290139000000 -9.703682000000 1.706366000000 0.000000000000
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0.001465000000 0.469096000000 -1.151635000000 -3.599904000000 1.906539000000 -7.757854000000 0.000000000000
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-0.001437000000 0.581182000000 1.228122000000 0.609706000000 2.498818000000 7.232240000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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41.446700000000 25.885500000000 16.169100000000 10.101600000000 6.310710000000 3.836530000000 1.399320000000 0.767608000000 0.411558000000 0.211118000000 0.098167000000 0.045382000000 0.020686000000
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-0.000608000000 0.000131000000 0.000155000000 0.000350000000 0.000780000000 0.016109000000 0.000000000000
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0.007210000000 -0.001786000000 -0.002411000000 -0.004759000000 -0.008445000000 -0.077496000000 0.000000000000
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-0.050539000000 0.013461000000 0.019080000000 0.036148000000 0.058860000000 0.164493000000 0.000000000000
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0.182476000000 -0.050360000000 -0.072359000000 -0.136673000000 -0.221205000000 -0.156102000000 0.000000000000
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0.302054000000 -0.092989000000 -0.138491000000 -0.267718000000 -0.771139000000 3.405086000000 0.000000000000
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0.467586000000 -0.167866000000 -0.238851000000 -0.796562000000 -1.425389000000 -3.525549000000 0.000000000000
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0.322353000000 -0.154601000000 -0.269635000000 0.123884000000 3.473714000000 -0.618997000000 0.000000000000
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0.090209000000 0.074917000000 0.255988000000 1.621247000000 -1.570962000000 3.915970000000 0.000000000000
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0.008242000000 0.427867000000 0.708989000000 -0.556755000000 -1.145710000000 -3.924283000000 0.000000000000
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0.001009000000 0.499779000000 0.247747000000 -0.669103000000 1.251006000000 1.828955000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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35.539400000000 15.230500000000 7.774670000000 4.373650000000 1.416170000000 0.837910000000 0.465675000000 0.239770000000 0.117720000000 0.055783000000 0.025114000000
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0.000043000000 -0.000015000000 -0.000092000000 0.000428000000 0.000269000000 0.000000000000
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0.012391000000 -0.013652000000 0.017217000000 -0.018086000000 0.048969000000 0.000000000000
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-0.056317000000 0.065754000000 -0.093391000000 0.121275000000 -0.252827000000 0.000000000000
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0.092890000000 -0.120602000000 0.212746000000 -0.306463000000 1.391881000000 0.000000000000
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0.179940000000 -0.242453000000 0.465575000000 -1.039548000000 -0.141445000000 0.000000000000
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0.278378000000 -0.368365000000 0.267385000000 1.148235000000 -2.689582000000 0.000000000000
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0.317723000000 -0.100552000000 -0.833201000000 0.868136000000 3.124323000000 0.000000000000
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0.261822000000 0.422644000000 -0.428552000000 -1.655770000000 -1.352659000000 0.000000000000
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0.126283000000 0.476140000000 0.653041000000 0.444594000000 -0.420650000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.080700000000 0.460000000000 0.195800000000 0.083400000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.099800000000 0.417500000000 0.158500000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.769400000000 0.278100000000
|
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.504200000000
|
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|
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1.000000000000
|
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Hf:aug-cc-pVDZ-PP
|
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Peterson's correlation consistent ECP basis set
|
|
|
|
4
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0 1 2 3
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5 5 4 2
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9 8 7 2
|
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29.265000000000 18.349100000000 11.525700000000 4.385990000000 0.891080000000 0.405740000000 0.095067000000 0.035868000000 0.013500000000
|
|
|
|
0.029433000000 -0.009077000000 0.030942000000 0.000000000000 0.000000000000
|
|
-0.198734000000 0.061192000000 -0.163177000000 0.000000000000 0.000000000000
|
|
0.435933000000 -0.135474000000 0.310005000000 0.000000000000 0.000000000000
|
|
-0.773097000000 0.253047000000 -0.528942000000 0.000000000000 0.000000000000
|
|
0.867758000000 -0.369932000000 1.256244000000 0.000000000000 0.000000000000
|
|
0.420292000000 -0.331443000000 -0.497026000000 0.000000000000 0.000000000000
|
|
0.013193000000 0.657799000000 -1.810284000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.119960000000 4.601820000000 2.900460000000 0.937791000000 0.391500000000 0.107152000000 0.036771000000 0.012600000000
|
|
|
|
0.178613000000 -0.048591000000 -0.065878000000 0.000000000000 0.000000000000
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|
-0.508550000000 0.139859000000 0.187146000000 0.000000000000 0.000000000000
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|
0.181206000000 -0.046223000000 -0.048838000000 0.000000000000 0.000000000000
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0.636437000000 -0.228294000000 -0.361518000000 0.000000000000 0.000000000000
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0.434884000000 -0.157563000000 -0.174334000000 0.000000000000 0.000000000000
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0.044217000000 0.528819000000 0.919041000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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|
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|
7.498270000000 4.696180000000 1.063600000000 0.418821000000 0.154566000000 0.052644000000 0.017900000000
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|
|
|
0.014491000000 -0.016546000000 0.000000000000 0.000000000000
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|
-0.052968000000 0.061873000000 0.000000000000 0.000000000000
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|
0.238044000000 -0.316741000000 0.000000000000 0.000000000000
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|
0.435275000000 -0.527412000000 0.000000000000 0.000000000000
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0.424420000000 0.342866000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.270000000000 0.082400000000
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|
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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|
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Hf:aug-cc-pVTZ-PP
|
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Peterson's correlation consistent ECP basis set
|
|
|
|
5
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0 1 2 3 4
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6 6 5 3 2
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11 10 9 3 2
|
|
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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 0.000000000000 0.000000000000
|
|
-0.013648000000 0.686296000000 -1.287713000000 -2.981769000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
15.272400000000 9.570350000000 5.036180000000 1.152150000000 0.562401000000 0.274204000000 0.120505000000 0.052812000000 0.022891000000 0.009900000000
|
|
|
|
-0.024916000000 0.006614000000 0.009417000000 0.019046000000 0.000000000000 0.000000000000
|
|
0.134967000000 -0.036926000000 -0.053087000000 -0.103953000000 0.000000000000 0.000000000000
|
|
-0.314528000000 0.088777000000 0.128287000000 0.251027000000 0.000000000000 0.000000000000
|
|
0.476604000000 -0.151417000000 -0.217008000000 -0.528963000000 0.000000000000 0.000000000000
|
|
0.484191000000 -0.204152000000 -0.325122000000 -0.800657000000 0.000000000000 0.000000000000
|
|
0.184494000000 -0.040135000000 -0.004651000000 1.651098000000 0.000000000000 0.000000000000
|
|
0.018639000000 0.366326000000 0.734343000000 0.119508000000 0.000000000000 0.000000000000
|
|
0.001504000000 0.562696000000 0.384998000000 -0.959023000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.975600000000 7.479980000000 4.673830000000 1.175030000000 0.528350000000 0.227757000000 0.094169000000 0.036631000000 0.014200000000
|
|
|
|
-0.001478000000 0.001239000000 -0.003133000000 0.000000000000 0.000000000000
|
|
0.018708000000 -0.020216000000 0.033477000000 0.000000000000 0.000000000000
|
|
-0.058087000000 0.066945000000 -0.103809000000 0.000000000000 0.000000000000
|
|
0.182334000000 -0.239256000000 0.471682000000 0.000000000000 0.000000000000
|
|
0.348664000000 -0.473677000000 0.519189000000 0.000000000000 0.000000000000
|
|
0.393350000000 -0.084303000000 -1.091746000000 0.000000000000 0.000000000000
|
|
0.277223000000 0.633330000000 0.008412000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.552100000000 0.160500000000 0.050500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.357900000000 0.107400000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Hf:aug-cc-pVQZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 7 6 4 3 2
|
|
15 12 11 4 3 2
|
|
|
|
72.438900000000 45.216200000000 28.222000000000 17.638500000000 11.022600000000 6.884900000000 3.540130000000 1.911430000000 1.110840000000 0.621072000000 0.331736000000 0.118580000000 0.054852000000 0.025192000000 0.011600000000
|
|
|
|
0.001163000000 -0.000244000000 0.001218000000 0.001657000000 -0.018952000000 0.000000000000 0.000000000000
|
|
-0.011452000000 0.002798000000 -0.004635000000 -0.005979000000 0.112614000000 0.000000000000 0.000000000000
|
|
0.073962000000 -0.020225000000 -0.005587000000 -0.011803000000 -0.379158000000 0.000000000000 0.000000000000
|
|
-0.324356000000 0.094350000000 0.099294000000 0.160653000000 0.969596000000 0.000000000000 0.000000000000
|
|
0.737386000000 -0.221997000000 -0.281002000000 -0.454185000000 -1.805341000000 0.000000000000 0.000000000000
|
|
-0.492042000000 0.151467000000 0.144831000000 0.255778000000 1.799364000000 0.000000000000 0.000000000000
|
|
-0.550331000000 0.183198000000 0.484714000000 0.746035000000 -1.213605000000 0.000000000000 0.000000000000
|
|
0.006804000000 -0.003734000000 -0.288891000000 -0.239935000000 4.348753000000 0.000000000000 0.000000000000
|
|
0.548762000000 -0.201992000000 0.073713000000 -0.858020000000 -10.503825000000 0.000000000000 0.000000000000
|
|
0.589033000000 -0.334396000000 -1.645966000000 -2.535400000000 9.855168000000 0.000000000000 0.000000000000
|
|
0.206005000000 -0.199734000000 0.978350000000 4.953364000000 -2.526554000000 0.000000000000 0.000000000000
|
|
0.008801000000 0.391646000000 1.923870000000 -2.718921000000 -3.611706000000 0.000000000000 0.000000000000
|
|
-0.003080000000 0.645071000000 -1.296576000000 -0.350778000000 5.318902000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
27.551500000000 17.229600000000 10.780800000000 4.837950000000 1.191400000000 0.600708000000 0.307411000000 0.156227000000 0.076033000000 0.037342000000 0.018130000000 0.008800000000
|
|
|
|
0.004313000000 -0.001034000000 -0.001448000000 -0.003246000000 0.009388000000 0.000000000000 0.000000000000
|
|
-0.036602000000 0.009499000000 0.013600000000 0.027284000000 -0.058518000000 0.000000000000 0.000000000000
|
|
0.116070000000 -0.031449000000 -0.045418000000 -0.087531000000 0.160614000000 0.000000000000 0.000000000000
|
|
-0.292628000000 0.082770000000 0.120098000000 0.231686000000 -0.409539000000 0.000000000000 0.000000000000
|
|
0.442038000000 -0.140030000000 -0.203258000000 -0.471930000000 1.518392000000 0.000000000000 0.000000000000
|
|
0.478066000000 -0.192574000000 -0.294145000000 -0.820652000000 -0.458673000000 0.000000000000 0.000000000000
|
|
0.212214000000 -0.086562000000 -0.127619000000 1.144098000000 -2.657699000000 0.000000000000 0.000000000000
|
|
0.032753000000 0.206906000000 0.505844000000 0.914516000000 3.060287000000 0.000000000000 0.000000000000
|
|
0.004807000000 0.468429000000 0.578336000000 -0.977753000000 -0.621940000000 0.000000000000 0.000000000000
|
|
-0.000213000000 0.398856000000 0.117842000000 -0.306625000000 -0.628915000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
47.232200000000 13.104700000000 7.505010000000 4.518060000000 1.266960000000 0.627116000000 0.301560000000 0.141160000000 0.064207000000 0.027791000000 0.012000000000
|
|
|
|
0.000017000000 0.000007000000 -0.000033000000 0.000697000000 0.000000000000 0.000000000000
|
|
-0.000877000000 0.000575000000 -0.000378000000 -0.011035000000 0.000000000000 0.000000000000
|
|
0.015510000000 -0.016546000000 0.022045000000 0.066896000000 0.000000000000 0.000000000000
|
|
-0.057380000000 0.066074000000 -0.094712000000 -0.183977000000 0.000000000000 0.000000000000
|
|
0.145356000000 -0.187900000000 0.349724000000 0.801320000000 0.000000000000 0.000000000000
|
|
0.284309000000 -0.397545000000 0.602432000000 0.243022000000 0.000000000000 0.000000000000
|
|
0.347622000000 -0.277359000000 -0.524869000000 -1.883999000000 0.000000000000 0.000000000000
|
|
0.305493000000 0.336223000000 -0.798499000000 1.642578000000 0.000000000000 0.000000000000
|
|
0.163234000000 0.547192000000 0.604264000000 -0.099544000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.814100000000 0.296400000000 0.107900000000 0.036900000000
|
|
|
|
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
|
|
|
|
0.704700000000 0.222600000000 0.072900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.428200000000 0.134800000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Hf:aug-cc-pV5Z-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 8 7 5 4 3 2
|
|
17 14 12 5 4 3 2
|
|
|
|
127.748000000000 79.471600000000 45.445500000000 28.381500000000 17.726800000000 11.070900000000 6.894590000000 3.548640000000 1.966970000000 1.189670000000 0.722518000000 0.416445000000 0.230805000000 0.103799000000 0.049717000000 0.023770000000 0.011400000000
|
|
|
|
-0.000265000000 0.000050000000 -0.000215000000 -0.000205000000 -0.000436000000 -0.006539000000 0.000000000000 0.000000000000
|
|
0.001860000000 -0.000402000000 0.001327000000 0.000650000000 0.001777000000 0.033023000000 0.000000000000 0.000000000000
|
|
-0.013681000000 0.003456000000 -0.008281000000 0.002351000000 -0.001515000000 -0.131956000000 0.000000000000 0.000000000000
|
|
0.078922000000 -0.021956000000 0.043705000000 -0.039425000000 -0.032730000000 0.396538000000 0.000000000000 0.000000000000
|
|
-0.329426000000 0.096756000000 -0.178480000000 0.219768000000 0.222895000000 -1.013642000000 0.000000000000 0.000000000000
|
|
0.734146000000 -0.222762000000 0.405401000000 -0.544025000000 -0.572391000000 1.945838000000 0.000000000000 0.000000000000
|
|
-0.483541000000 0.151150000000 -0.288666000000 0.355848000000 0.343933000000 -1.787213000000 0.000000000000 0.000000000000
|
|
-0.552667000000 0.180240000000 -0.280959000000 0.615769000000 0.781405000000 0.240874000000 0.000000000000 0.000000000000
|
|
-0.004826000000 0.008155000000 -0.123897000000 -0.043528000000 0.462606000000 -4.110130000000 0.000000000000 0.000000000000
|
|
0.429513000000 -0.168152000000 0.506493000000 -0.628580000000 -2.782066000000 17.467104000000 0.000000000000 0.000000000000
|
|
0.570533000000 -0.261393000000 0.480897000000 -2.664498000000 -3.121679000000 -23.303930000000 0.000000000000 0.000000000000
|
|
0.311526000000 -0.284120000000 0.924808000000 2.667775000000 11.668826000000 11.925781000000 0.000000000000 0.000000000000
|
|
0.048776000000 -0.003980000000 -1.661372000000 2.290139000000 -9.703682000000 1.706366000000 0.000000000000 0.000000000000
|
|
0.001465000000 0.469096000000 -1.151635000000 -3.599904000000 1.906539000000 -7.757854000000 0.000000000000 0.000000000000
|
|
-0.001437000000 0.581182000000 1.228122000000 0.609706000000 2.498818000000 7.232240000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
41.446700000000 25.885500000000 16.169100000000 10.101600000000 6.310710000000 3.836530000000 1.399320000000 0.767608000000 0.411558000000 0.211118000000 0.098167000000 0.045382000000 0.020686000000 0.009400000000
|
|
|
|
-0.000608000000 0.000131000000 0.000155000000 0.000350000000 0.000780000000 0.016109000000 0.000000000000 0.000000000000
|
|
0.007210000000 -0.001786000000 -0.002411000000 -0.004759000000 -0.008445000000 -0.077496000000 0.000000000000 0.000000000000
|
|
-0.050539000000 0.013461000000 0.019080000000 0.036148000000 0.058860000000 0.164493000000 0.000000000000 0.000000000000
|
|
0.182476000000 -0.050360000000 -0.072359000000 -0.136673000000 -0.221205000000 -0.156102000000 0.000000000000 0.000000000000
|
|
-0.202188000000 0.057472000000 0.082517000000 0.159146000000 0.268355000000 0.245926000000 0.000000000000 0.000000000000
|
|
-0.166792000000 0.047014000000 0.069409000000 0.128127000000 0.207714000000 -0.902918000000 0.000000000000 0.000000000000
|
|
0.302054000000 -0.092989000000 -0.138491000000 -0.267718000000 -0.771139000000 3.405086000000 0.000000000000 0.000000000000
|
|
0.467586000000 -0.167866000000 -0.238851000000 -0.796562000000 -1.425389000000 -3.525549000000 0.000000000000 0.000000000000
|
|
0.322353000000 -0.154601000000 -0.269635000000 0.123884000000 3.473714000000 -0.618997000000 0.000000000000 0.000000000000
|
|
0.090209000000 0.074917000000 0.255988000000 1.621247000000 -1.570962000000 3.915970000000 0.000000000000 0.000000000000
|
|
0.008242000000 0.427867000000 0.708989000000 -0.556755000000 -1.145710000000 -3.924283000000 0.000000000000 0.000000000000
|
|
0.001009000000 0.499779000000 0.247747000000 -0.669103000000 1.251006000000 1.828955000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
35.539400000000 15.230500000000 7.774670000000 4.373650000000 1.416170000000 0.837910000000 0.465675000000 0.239770000000 0.117720000000 0.055783000000 0.025114000000 0.011300000000
|
|
|
|
0.000043000000 -0.000015000000 -0.000092000000 0.000428000000 0.000269000000 0.000000000000 0.000000000000
|
|
-0.000650000000 0.000519000000 -0.000027000000 -0.001693000000 -0.002655000000 0.000000000000 0.000000000000
|
|
0.012391000000 -0.013652000000 0.017217000000 -0.018086000000 0.048969000000 0.000000000000 0.000000000000
|
|
-0.056317000000 0.065754000000 -0.093391000000 0.121275000000 -0.252827000000 0.000000000000 0.000000000000
|
|
0.092890000000 -0.120602000000 0.212746000000 -0.306463000000 1.391881000000 0.000000000000 0.000000000000
|
|
0.179940000000 -0.242453000000 0.465575000000 -1.039548000000 -0.141445000000 0.000000000000 0.000000000000
|
|
0.278378000000 -0.368365000000 0.267385000000 1.148235000000 -2.689582000000 0.000000000000 0.000000000000
|
|
0.317723000000 -0.100552000000 -0.833201000000 0.868136000000 3.124323000000 0.000000000000 0.000000000000
|
|
0.261822000000 0.422644000000 -0.428552000000 -1.655770000000 -1.352659000000 0.000000000000 0.000000000000
|
|
0.126283000000 0.476140000000 0.653041000000 0.444594000000 -0.420650000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.080700000000 0.460000000000 0.195800000000 0.083400000000 0.029700000000
|
|
|
|
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
|
|
|
|
1.099800000000 0.417500000000 0.158500000000 0.054000000000
|
|
|
|
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
|
|
|
|
0.769400000000 0.278100000000 0.092000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.504200000000 0.162400000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Hf:aug-cc-pwCVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 5 3
|
|
10 9 8 3
|
|
|
|
29.265000000000 18.349100000000 11.525700000000 4.385990000000 1.107400000000 0.891080000000 0.405740000000 0.095067000000 0.035868000000 0.013500000000
|
|
|
|
0.000000000000 0.029433000000 0.030942000000 -0.009077000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.198734000000 -0.163177000000 0.061192000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.435933000000 0.310005000000 -0.135474000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.773097000000 -0.528942000000 0.253047000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.867758000000 1.256244000000 -0.369932000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.420292000000 -0.497026000000 -0.331443000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.013193000000 -1.810284000000 0.657799000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.119960000000 4.601820000000 2.900460000000 1.863200000000 0.937791000000 0.391500000000 0.107152000000 0.036771000000 0.012600000000
|
|
|
|
0.000000000000 0.178613000000 -0.048591000000 -0.065878000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.508550000000 0.139859000000 0.187146000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.181206000000 -0.046223000000 -0.048838000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.636437000000 -0.228294000000 -0.361518000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.434884000000 -0.157563000000 -0.174334000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.044217000000 0.528819000000 0.919041000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.498270000000 4.696180000000 1.063600000000 1.056600000000 0.418821000000 0.154566000000 0.052644000000 0.017900000000
|
|
|
|
0.000000000000 -0.016546000000 0.014491000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.061873000000 -0.052968000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.316741000000 0.238044000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.527412000000 0.435275000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.342866000000 0.424420000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.884700000000 0.270000000000 0.082400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Hf:aug-cc-pwCVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 8 7 4 3
|
|
13 12 11 4 3
|
|
|
|
26.504200000000 16.584000000000 10.383100000000 6.495500000000 3.464310000000 1.292500000000 0.986200000000 0.808500000000 0.457828000000 0.132118000000 0.066967000000 0.029010000000 0.012600000000
|
|
|
|
0.000000000000 0.000000000000 0.032017000000 -0.005187000000 -0.009220000000 0.026620000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.258338000000 0.078069000000 0.076675000000 -0.051092000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.741958000000 -0.263341000000 -0.225641000000 -0.013386000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.597246000000 0.163173000000 0.185568000000 -0.249396000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.467433000000 0.412145000000 0.156549000000 1.137723000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.781438000000 -0.927919000000 -0.311417000000 -3.291974000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.533756000000 -0.355285000000 -0.394523000000 3.095296000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.036380000000 2.590111000000 0.203483000000 0.523381000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.013648000000 -1.287713000000 0.686296000000 -2.981769000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
15.272400000000 9.570350000000 5.036180000000 1.610700000000 1.152150000000 0.584100000000 0.562401000000 0.274204000000 0.120505000000 0.052812000000 0.022891000000 0.009900000000
|
|
|
|
0.000000000000 -0.024916000000 0.000000000000 0.009417000000 0.019046000000 0.006614000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.134967000000 0.000000000000 -0.053087000000 -0.103953000000 -0.036926000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.314528000000 0.000000000000 0.128287000000 0.251027000000 0.088777000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.476604000000 0.000000000000 -0.217008000000 -0.528963000000 -0.151417000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.484191000000 0.000000000000 -0.325122000000 -0.800657000000 -0.204152000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.184494000000 0.000000000000 -0.004651000000 1.651098000000 -0.040135000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.018639000000 0.000000000000 0.734343000000 0.119508000000 0.366326000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.001504000000 0.000000000000 0.384998000000 -0.959023000000 0.562696000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.975600000000 7.479980000000 4.673830000000 1.991200000000 1.175030000000 0.538000000000 0.528350000000 0.227757000000 0.094169000000 0.036631000000 0.014200000000
|
|
|
|
0.000000000000 0.000000000000 -0.001478000000 -0.003133000000 0.001239000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.018708000000 0.033477000000 -0.020216000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.058087000000 -0.103809000000 0.066945000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.182334000000 0.471682000000 -0.239256000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.348664000000 0.519189000000 -0.473677000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.393350000000 -1.091746000000 -0.084303000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.277223000000 0.008412000000 0.633330000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.209900000000 0.510600000000 0.160500000000 0.050500000000
|
|
|
|
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
|
|
|
|
1.192300000000 0.357900000000 0.107400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Hf:aug-cc-pwCVQZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 8 5 4 3
|
|
17 14 13 5 4 3
|
|
|
|
72.438900000000 45.216200000000 28.222000000000 17.638500000000 11.022600000000 6.884900000000 3.540130000000 1.911430000000 1.110840000000 0.621072000000 0.587500000000 0.367400000000 0.331736000000 0.118580000000 0.054852000000 0.025192000000 0.011600000000
|
|
|
|
0.000000000000 0.001163000000 0.000000000000 0.001218000000 0.001657000000 -0.000244000000 -0.018952000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.011452000000 0.000000000000 -0.004635000000 -0.005979000000 0.002798000000 0.112614000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.073962000000 0.000000000000 -0.005587000000 -0.011803000000 -0.020225000000 -0.379158000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.324356000000 0.000000000000 0.099294000000 0.160653000000 0.094350000000 0.969596000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.737386000000 0.000000000000 -0.281002000000 -0.454185000000 -0.221997000000 -1.805341000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.492042000000 0.000000000000 0.144831000000 0.255778000000 0.151467000000 1.799364000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.550331000000 0.000000000000 0.484714000000 0.746035000000 0.183198000000 -1.213605000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.006804000000 0.000000000000 -0.288891000000 -0.239935000000 -0.003734000000 4.348753000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.548762000000 0.000000000000 0.073713000000 -0.858020000000 -0.201992000000 -10.503825000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.589033000000 0.000000000000 -1.645966000000 -2.535400000000 -0.334396000000 9.855168000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.206005000000 0.000000000000 0.978350000000 4.953364000000 -0.199734000000 -2.526554000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.008801000000 0.000000000000 1.923870000000 -2.718921000000 0.391646000000 -3.611706000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.003080000000 0.000000000000 -1.296576000000 -0.350778000000 0.645071000000 5.318902000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
27.551500000000 17.229600000000 10.780800000000 4.837950000000 1.474500000000 1.191400000000 0.917700000000 0.600708000000 0.307411000000 0.156227000000 0.076033000000 0.037342000000 0.018130000000 0.008800000000
|
|
|
|
0.000000000000 0.000000000000 0.004313000000 -0.001448000000 -0.003246000000 0.009388000000 -0.001034000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.036602000000 0.013600000000 0.027284000000 -0.058518000000 0.009499000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.116070000000 -0.045418000000 -0.087531000000 0.160614000000 -0.031449000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.292628000000 0.120098000000 0.231686000000 -0.409539000000 0.082770000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.442038000000 -0.203258000000 -0.471930000000 1.518392000000 -0.140030000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.478066000000 -0.294145000000 -0.820652000000 -0.458673000000 -0.192574000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.212214000000 -0.127619000000 1.144098000000 -2.657699000000 -0.086562000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.032753000000 0.505844000000 0.914516000000 3.060287000000 0.206906000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.004807000000 0.578336000000 -0.977753000000 -0.621940000000 0.468429000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000213000000 0.117842000000 -0.306625000000 -0.628915000000 0.398856000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
47.232200000000 13.104700000000 7.505010000000 4.518060000000 2.251500000000 1.266960000000 0.681700000000 0.627116000000 0.301560000000 0.141160000000 0.064207000000 0.027791000000 0.012000000000
|
|
|
|
0.000000000000 0.000000000000 0.000017000000 -0.000033000000 0.000697000000 0.000007000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000877000000 -0.000378000000 -0.011035000000 0.000575000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.015510000000 0.022045000000 0.066896000000 -0.016546000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.057380000000 -0.094712000000 -0.183977000000 0.066074000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.145356000000 0.349724000000 0.801320000000 -0.187900000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.284309000000 0.602432000000 0.243022000000 -0.397545000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.347622000000 -0.524869000000 -1.883999000000 -0.277359000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.305493000000 -0.798499000000 1.642578000000 0.336223000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.163234000000 0.604264000000 -0.099544000000 0.547192000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.459700000000 0.679000000000 0.315800000000 0.107900000000 0.036900000000
|
|
|
|
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
|
|
|
|
1.619000000000 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 0.000050000000 -0.000436000000 -0.006539000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001860000000 0.001327000000 0.000650000000 -0.000402000000 0.001777000000 0.033023000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.013681000000 -0.008281000000 0.002351000000 0.003456000000 -0.001515000000 -0.131956000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.078922000000 0.043705000000 -0.039425000000 -0.021956000000 -0.032730000000 0.396538000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.329426000000 -0.178480000000 0.219768000000 0.096756000000 0.222895000000 -1.013642000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.734146000000 0.405401000000 -0.544025000000 -0.222762000000 -0.572391000000 1.945838000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.483541000000 -0.288666000000 0.355848000000 0.151150000000 0.343933000000 -1.787213000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.552667000000 -0.280959000000 0.615769000000 0.180240000000 0.781405000000 0.240874000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.004826000000 -0.123897000000 -0.043528000000 0.008155000000 0.462606000000 -4.110130000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.429513000000 0.506493000000 -0.628580000000 -0.168152000000 -2.782066000000 17.467104000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.570533000000 0.480897000000 -2.664498000000 -0.261393000000 -3.121679000000 -23.303930000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.311526000000 0.924808000000 2.667775000000 -0.284120000000 11.668826000000 11.925781000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.048776000000 -1.661372000000 2.290139000000 -0.003980000000 -9.703682000000 1.706366000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001465000000 -1.151635000000 -3.599904000000 0.469096000000 1.906539000000 -7.757854000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.001437000000 1.228122000000 0.609706000000 0.581182000000 2.498818000000 7.232240000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
41.446700000000 25.885500000000 16.169100000000 10.101600000000 6.310710000000 4.090200000000 3.836530000000 2.556700000000 1.399320000000 0.767608000000 0.411558000000 0.211118000000 0.098167000000 0.045382000000 0.020686000000 0.009400000000
|
|
|
|
0.000000000000 0.000000000000 -0.000608000000 0.000155000000 0.000350000000 0.000131000000 0.000780000000 0.016109000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.007210000000 -0.002411000000 -0.004759000000 -0.001786000000 -0.008445000000 -0.077496000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.050539000000 0.019080000000 0.036148000000 0.013461000000 0.058860000000 0.164493000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.182476000000 -0.072359000000 -0.136673000000 -0.050360000000 -0.221205000000 -0.156102000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.202188000000 0.082517000000 0.159146000000 0.057472000000 0.268355000000 0.245926000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.166792000000 0.069409000000 0.128127000000 0.047014000000 0.207714000000 -0.902918000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.302054000000 -0.138491000000 -0.267718000000 -0.092989000000 -0.771139000000 3.405086000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.467586000000 -0.238851000000 -0.796562000000 -0.167866000000 -1.425389000000 -3.525549000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.322353000000 -0.269635000000 0.123884000000 -0.154601000000 3.473714000000 -0.618997000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.090209000000 0.255988000000 1.621247000000 0.074917000000 -1.570962000000 3.915970000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.008242000000 0.708989000000 -0.556755000000 0.427867000000 -1.145710000000 -3.924283000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001009000000 0.247747000000 -0.669103000000 0.499779000000 1.251006000000 1.828955000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
35.539400000000 15.230500000000 7.774670000000 4.373650000000 3.301300000000 2.062400000000 1.416170000000 0.837910000000 0.465675000000 0.239770000000 0.117720000000 0.055783000000 0.025114000000 0.011300000000
|
|
|
|
0.000000000000 0.000000000000 0.000043000000 0.000428000000 -0.000092000000 -0.000015000000 0.000269000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000650000000 -0.001693000000 -0.000027000000 0.000519000000 -0.002655000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.012391000000 -0.018086000000 0.017217000000 -0.013652000000 0.048969000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.056317000000 0.121275000000 -0.093391000000 0.065754000000 -0.252827000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.092890000000 -0.306463000000 0.212746000000 -0.120602000000 1.391881000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.179940000000 -1.039548000000 0.465575000000 -0.242453000000 -0.141445000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.278378000000 1.148235000000 0.267385000000 -0.368365000000 -2.689582000000 0.000000000000 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 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.647910000000 3.827640000000 2.267290000000 1.009790000000 0.571513000000 0.241353000000 0.129807000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
3.903860000000 1.768350000000 0.822597000000 0.424844000000 0.203539000000
|
|
|
|
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
|
|
|
|
1.501950000000 0.874812000000 0.387827000000 0.174873000000
|
|
|
|
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
|
|
|
|
1.107240000000 0.549220000000 0.300153000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.535304000000
|
|
|
|
1.000000000000
|
|
|
|
Hf:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 9 8 7 5 5 2
|
|
10 9 8 7 5 5 2
|
|
|
|
3.622200000000 3.068180000000 2.353610000000 1.248980000000 0.495120000000 0.240072000000 0.134886000000 0.062866800000 0.033520400000 0.017131200000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.581570000000 3.834130000000 2.471620000000 1.185500000000 0.796138000000 0.324110000000 0.114205000000 0.083674900000 0.027558600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.485900000000 4.814240000000 2.018580000000 1.117120000000 0.599178000000 0.354042000000 0.158839000000 0.073847000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.649270000000 2.046890000000 1.084680000000 0.733634000000 0.386880000000 0.168482000000 0.073735400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
3.751600000000 1.586760000000 0.810577000000 0.370983000000 0.176705000000
|
|
|
|
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
|
|
|
|
1.554190000000 0.942460000000 0.606055000000 0.297288000000 0.145840000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.870041000000 0.322739000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Hf:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 8 5 3 1
|
|
9 9 8 5 3 1
|
|
|
|
5.092830000000 3.000220000000 1.819530000000 1.222990000000 0.531012000000 0.301280000000 0.144310000000 0.076766200000 0.003971890000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.312700000000 5.693370000000 4.475930000000 1.802280000000 0.893992000000 0.607174000000 0.161942000000 0.085387900000 0.010492100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.863140000000 4.081680000000 2.378100000000 1.120110000000 0.635273000000 0.174656000000 0.136067000000 0.063868700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.267260000000 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-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 8 5 3 2
|
|
9 9 8 5 3 2
|
|
|
|
5.092830000000 3.000220000000 1.819530000000 1.222990000000 0.531012000000 0.301280000000 0.130442000000 0.075098700000 0.006542440000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.302590000000 3.704410000000 2.360800000000 1.496070000000 0.785931000000 0.382544000000 0.212877000000 0.090296900000 0.001093640000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.741690000000 3.935400000000 2.311290000000 1.118460000000 0.619005000000 0.237008000000 0.123949000000 0.002758350000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.163460000000 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-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
9 9 8 5 4 3 1
|
|
9 9 8 5 4 3 1
|
|
|
|
5.092830000000 3.000220000000 1.819530000000 1.222990000000 0.531012000000 0.301280000000 0.128077000000 0.073461300000 0.006542440000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.729340000000 4.375140000000 2.597570000000 1.512230000000 0.790318000000 0.395545000000 0.205025000000 0.088276800000 0.001093640000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.647910000000 3.827640000000 2.267290000000 1.009790000000 0.571513000000 0.241353000000 0.129807000000 0.002758350000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.903860000000 1.768350000000 0.822597000000 0.424844000000 0.203539000000
|
|
|
|
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
|
|
|
|
1.501950000000 0.874812000000 0.387827000000 0.174873000000
|
|
|
|
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
|
|
|
|
1.107240000000 0.549220000000 0.300153000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.535304000000
|
|
|
|
1.000000000000
|
|
|
|
Hf:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 10 9 7 5 5 2
|
|
11 10 9 7 5 5 2
|
|
|
|
3.622200000000 3.068180000000 2.353610000000 1.248980000000 0.495120000000 0.240072000000 0.134886000000 0.062866800000 0.033520400000 0.017131200000 0.006542440000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.581570000000 3.834130000000 2.471620000000 1.185500000000 0.796138000000 0.324110000000 0.114205000000 0.083674900000 0.027558600000 0.001093640000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.485900000000 4.814240000000 2.018580000000 1.117120000000 0.599178000000 0.354042000000 0.158839000000 0.073847000000 0.002758350000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.649270000000 2.046890000000 1.084680000000 0.733634000000 0.386880000000 0.168482000000 0.073735400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
3.751600000000 1.586760000000 0.810577000000 0.370983000000 0.176705000000
|
|
|
|
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
|
|
|
|
1.554190000000 0.942460000000 0.606055000000 0.297288000000 0.145840000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.870041000000 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 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.615952700000 28.665752000000 15.920284600000 8.841899300000 4.910737200000 2.727428400000 1.514832900000 0.841356200000 0.467302500000 0.259548400000 0.144158400000 0.080068600000
|
|
|
|
0.016844679800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.030794120100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.122902405400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.991797851200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
31.354989600000 17.413583600000 9.671150800000 5.371253600000 2.983181400000 1.656872800000 0.920244400000 0.511117400000 0.283883900000 0.157674800000 0.087575800000
|
|
|
|
0.016648514600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.180128487400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.983502188600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
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
|
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*
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NCORE = 60 LMAX =4
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g-ul
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-60.000000000000 1 685.550293100000
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-588.498066400000 2 151.808048500000
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-199.774882000000 2 38.052209900000
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-77.236512100000 2 10.205754400000
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-14.653259600000 2 3.437628700000
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-0.676220400000 2 0.899753900000
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s-ul
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3.000000000000 0 380.109672500000
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31.339553200000 1 724.623450500000
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1251.686613800000 2 281.476460300000
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700.890010600000 2 89.359098800000
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266.044584500000 2 22.976577300000
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465.019615500000 2 3.670003500000
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-369.540456800000 2 3.470300000000
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p-ul
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2.000000000000 0 228.313577100000
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60.277697200000 1 64.087844700000
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192.217498300000 2 20.513928900000
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339.646008900000 2 3.164373600000
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-266.106654300000 2 2.988092400000
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d-ul
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3.000000000000 0 143.710239900000
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54.657676000000 1 63.185917000000
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217.581142700000 2 32.022744900000
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125.136308400000 2 10.767492200000
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37.620319500000 2 3.100326000000
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f-ul
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4.000000000000 0 85.039585300000
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49.635839300000 1 41.819882000000
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178.465722200000 2 19.652496700000
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82.007717300000 2 6.077712000000
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6.306394300000 2 1.477669300000
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*
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Hf:MCDHF-ECP-60
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Stuttgart-Koeln MCDFH ECP
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*
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NCORE = 60 LMAX =5
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h-ul
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0.000000000000 2 1.000000000000
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s-ul
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478.237404000000 2 10.248856000000
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0.388024000000 4 10.729127000000
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-1.071232000000 2 1.964856000000
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p-ul
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101.046818000000 2 8.683462000000
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212.197761000000 2 7.916920000000
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0.132646000000 4 9.379243000000
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0.453108000000 4 8.244209000000
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-0.407914000000 2 1.596686000000
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-0.561817000000 2 1.710281000000
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d-ul
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43.115467000000 2 5.189557000000
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65.934732000000 2 5.253229000000
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0.025912000000 4 5.937871000000
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0.033741000000 4 5.712906000000
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-0.280579000000 2 1.014856000000
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-0.084849000000 2 0.473712000000
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f-ul
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4.811801000000 2 1.912608000000
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6.418574000000 2 1.880740000000
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g-ul
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-4.636585000000 2 2.724180000000
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-5.767288000000 2 2.708953000000
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*
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