MOLPRO Basis Query, element=Hf, basis=AwCVQZ-PP, l=s
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.
Basis Hf s AwCVQZ-PP
Primitives | Contractions... |
72.438900 | 0.001163 | -0.000244 | 0.001218 | 0.001657 | -0.018952 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
45.216200 | -0.011452 | 0.002798 | -0.004635 | -0.005979 | 0.112614 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
28.222000 | 0.073962 | -0.020225 | -0.005587 | -0.011803 | -0.379158 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
17.638500 | -0.324356 | 0.094350 | 0.099294 | 0.160653 | 0.969596 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
11.022600 | 0.737386 | -0.221997 | -0.281002 | -0.454185 | -1.805341 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
6.884900 | -0.492042 | 0.151467 | 0.144831 | 0.255778 | 1.799364 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
3.540130 | -0.550331 | 0.183198 | 0.484714 | 0.746035 | -1.213605 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.911430 | 0.006804 | -0.003734 | -0.288891 | -0.239935 | 4.348753 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
1.110840 | 0.548762 | -0.201992 | 0.073713 | -0.858020 | -10.503825 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.621072 | 0.589033 | -0.334396 | -1.645966 | -2.535400 | 9.855168 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.331736 | 0.206005 | -0.199734 | 0.978350 | 4.953364 | -2.526554 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.118580 | 0.008801 | 0.391646 | 1.923870 | -2.718921 | -3.611706 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.054852 | -0.003080 | 0.645071 | -1.296576 | -0.350778 | 5.318902 | 0.000000 | 0.000000 | 0.000000 | 0.000000 |
0.025192 | 0.000034 | 0.201165 | -0.466888 | 1.221984 | -2.682532 | 1.000000 | 0.000000 | 0.000000 | 0.000000 |
0.587500 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 | 0.000000 |
0.367400 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 | 0.000000 |
0.011600 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 0.000000 | 1.000000 |
Comment: basis set from gbasis database, Figgen et al, Ref 48.