ELECTRIC FIELD GRADIENTS TENSORS IN Hartree/bohrradius^2: ----- bare term ----- Si 1 -0.017078 -0.049095 0.013032 Si 1 -0.049095 0.039620 0.007524 Si 1 0.013032 0.007524 -0.022543 Si 2 -0.017078 0.049095 -0.013032 Si 2 0.049095 0.039620 0.007524 Si 2 -0.013032 0.007524 -0.022543 Si 3 0.067968 0.000000 0.000000 Si 3 0.000000 -0.045424 -0.015045 Si 3 0.000000 -0.015045 -0.022544 O 4 0.084664 -0.168541 0.161109 O 4 -0.168541 -0.080730 0.187074 O 4 0.161109 0.187074 -0.003934 O 5 -0.185348 0.012652 -0.242565 O 5 0.012652 0.189281 0.045987 O 5 -0.242565 0.045987 -0.003933 O 6 0.106579 0.155888 0.081457 O 6 0.155888 -0.102645 -0.233061 O 6 0.081457 -0.233061 -0.003935 O 7 0.084664 0.168540 -0.161109 O 7 0.168540 -0.080730 0.187074 O 7 -0.161109 0.187074 -0.003934 O 8 -0.185348 -0.012652 0.242565 O 8 -0.012652 0.189281 0.045987 O 8 0.242565 0.045987 -0.003933 O 9 0.106579 -0.155888 -0.081457 O 9 -0.155888 -0.102645 -0.233061 O 9 -0.081457 -0.233061 -0.003935 ----- ionic term ----- Si 1 0.013316 0.040669 -0.011879 Si 1 0.040669 -0.033651 -0.006858 Si 1 -0.011879 -0.006858 0.020336 Si 2 0.013316 -0.040669 0.011879 Si 2 -0.040669 -0.033651 -0.006858 Si 2 0.011879 -0.006858 0.020336 Si 3 -0.057134 0.000000 -0.000000 Si 3 0.000000 0.036798 0.013714 Si 3 -0.000000 0.013714 0.020336 O 4 -0.141456 0.279815 -0.289692 O 4 0.279815 0.134902 -0.327260 O 4 -0.289692 -0.327260 0.006554 O 5 0.308142 -0.020241 0.428262 O 5 -0.020241 -0.314696 -0.087251 O 5 0.428262 -0.087251 0.006553 O 6 -0.176515 -0.259574 -0.138569 O 6 -0.259574 0.169962 0.414510 O 6 -0.138569 0.414510 0.006553 O 7 -0.141456 -0.279815 0.289692 O 7 -0.279815 0.134902 -0.327260 O 7 0.289692 -0.327260 0.006554 O 8 0.308142 0.020241 -0.428262 O 8 0.020241 -0.314696 -0.087251 O 8 -0.428262 -0.087251 0.006553 O 9 -0.176515 0.259574 0.138569 O 9 0.259574 0.169962 0.414510 O 9 0.138569 0.414510 0.006553 ----- GIPAW term ----- Si 1 -0.023690 -0.052467 0.010172 Si 1 -0.052467 0.036909 0.005873 Si 1 0.010172 0.005873 -0.013218 Si 2 -0.023690 0.052467 -0.010172 Si 2 0.052467 0.036909 0.005873 Si 2 -0.010172 0.005873 -0.013218 Si 3 0.067204 -0.000000 0.000000 Si 3 -0.000000 -0.053981 -0.011742 Si 3 0.000000 -0.011742 -0.013222 O 4 -0.128247 0.258263 -0.294326 O 4 0.258263 0.119942 -0.327381 O 4 -0.294326 -0.327381 0.008304 O 5 0.281544 -0.021665 0.430682 O 5 -0.021665 -0.289855 -0.091209 O 5 0.430682 -0.091209 0.008311 O 6 -0.165770 -0.236597 -0.136351 O 6 -0.236597 0.157467 0.418589 O 6 -0.136351 0.418589 0.008303 O 7 -0.128247 -0.258263 0.294326 O 7 -0.258263 0.119942 -0.327381 O 7 0.294326 -0.327381 0.008304 O 8 0.281544 0.021665 -0.430682 O 8 0.021665 -0.289855 -0.091209 O 8 -0.430682 -0.091209 0.008311 O 9 -0.165770 0.236597 0.136351 O 9 0.236597 0.157466 0.418589 O 9 0.136351 0.418589 0.008304 ----- total EFG ----- Si 1 -0.027452 -0.060893 0.011325 Si 1 -0.060893 0.042878 0.006539 Si 1 0.011325 0.006539 -0.015426 Si 2 -0.027452 0.060893 -0.011325 Si 2 0.060893 0.042878 0.006539 Si 2 -0.011325 0.006539 -0.015426 Si 3 0.078037 -0.000000 0.000000 Si 3 -0.000000 -0.062607 -0.013072 Si 3 0.000000 -0.013072 -0.015430 O 4 -0.185039 0.369538 -0.422908 O 4 0.369538 0.174115 -0.467567 O 4 -0.422908 -0.467567 0.010924 O 5 0.404338 -0.029254 0.616380 O 5 -0.029254 -0.415270 -0.132473 O 5 0.616380 -0.132473 0.010932 O 6 -0.235706 -0.340283 -0.193463 O 6 -0.340283 0.224784 0.600038 O 6 -0.193463 0.600038 0.010922 O 7 -0.185039 -0.369538 0.422908 O 7 -0.369538 0.174115 -0.467566 O 7 0.422908 -0.467566 0.010924 O 8 0.404338 0.029254 -0.616379 O 8 0.029254 -0.415270 -0.132473 O 8 -0.616379 -0.132473 0.010932 O 9 -0.235706 0.340283 0.193463 O 9 0.340283 0.224784 0.600038 O 9 0.193463 0.600038 0.010922