TITLE B-Cl - -> get b(r) ANGSTROM VARIABLES R 1.715 END PWFTOL 0.0000000001 ATOMS B 5 0.0 0.0 0.0 1 S 6 1 2858.89000000 0.0021537500 2 428.14000000 0.0165823000 3 97.52820000 0.0821870000 4 27.96930000 0.2766180000 5 8.21577000 0.6293160000 6 1.11278000 0.1737700000 2 L 3 1 13.24150000 0.1174430000 0.041810000 2 3.00166000 0.9180020000 0.236575000 3 0.91285600 -0.0026510500 0.816214000 3 L 1 1 0.31545400 1.0000000000 1.000000000 4 L 1 1 0.09885630 1.0000000000 1.000000000 5 L 1 1 0.03150000 1.0000000000 1.000000000 6 D 1 1 0.80200000 1.0000000000 7 D 1 1 0.20050000 1.0000000000 8 F 1 1 0.50000000 1.0000000000 END CL 17 0.0 0.0 R 1 S 6 1 105819.0000000000 0.0007380000 2 15872.0000000000 0.0057180000 3 3619.6500000000 0.0294950000 4 1030.8000000000 0.1172860000 5 339.9080000000 0.3629490000 6 124.5380000000 0.5841490000 2 S 3 1 124.5380000000 0.1341770000 2 49.5135000000 0.6242500000 3 20.8056000000 0.2917560000 3 S 1 1 6.5834600000 1.0000000000 4 S 1 1 2.5646800000 1.0000000000 5 S 1 1 0.5597630000 1.0000000000 6 S 1 1 0.1832730000 1.0000000000 7 P 5 1 589.7760000000 0.0023910000 2 139.8490000000 0.0185040000 3 45.1413000000 0.0813770000 4 16.8733000000 0.2215520000 5 6.7411000000 0.7725690000 8 P 2 1 6.7411000000 -1.5722440000 2 2.7715200000 0.9923890000 9 P 1 1 1.0238700000 1.0000000000 10 P 1 1 0.3813680000 1.0000000000 11 P 1 1 0.1094370000 1.0000000000 12 L 1 1 0.0483000000 1.0000000000 1.0000000000 13 D 1 1 1.5000000000 1.0000000000 14 D 1 1 0.3750000000 1.0000000000 15 F 1 1 0.7000000000 1.0000000000 END END CONVERGE 7 DFT KOHNSHAM EM LEBEDEV QUAD 1 VFOCK OFF functional END OPTIMISE GRADTOL 6 START FORCE NPOINTS 2 START FINISH