%nprocshared=12 %mem=16GB %chk=sif_b3pw91_c2v_scan_li.chk # opt=modredundant b3pw91/gen 5s geom=connectivity symm=follow scan coordinate 0 1 F 0.00000000 1.72486459 -0.03772611 F 1.21837255 0.00000000 -1.25783532 F -1.21837255 0.00000000 -1.25783532 F 0.00000000 -1.72486459 -0.03772611 F -1.21900832 0.00000000 1.18238310 F 1.21900832 0.00000000 1.18238310 Si 0.00000000 0.00000000 -0.03772611 Li 0.00000000 0.00000000 -1.53771914 Li 0.00000000 0.00000000 2.39284425 1 7 1.0 2 7 1.0 3 7 1.0 4 7 1.0 5 7 1.0 6 7 1.0 7 8 9 B 7 8 S 40 0.200000 Li 0 S 1360.306 0.000844 0.0 0.0 0.0 0.0 204.1193 0.006491 0.0 0.0 0.0 0.0 46.45243 0.032691 0.0 0.0 0.0 0.0 13.10943 0.119676 0.0 0.0 0.0 0.0 4.189925 0.0 1.0 0.0 0.0 0.0 1.434060 0.0 0.0 1.0 0.0 0.0 0.509171 0.0 0.0 0.0 1.0 0.0 0.203668 0.0 0.0 0.0 0.0 1.0 P 10.0 0.150873 0.0 0.0 4.0 0.372952 0.0 0.0 1.6 0.0 1.0 0.0 0.3079 0.0 0.0 1.0 D 8.53815 0.277606 0.0 3.41526 0.785589 0.0 0.6573 0.0 1.0 **** Si F 0 6-311++G(2df) ****
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basis_set_li.png
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