TITLE NP -> vxc_opt for paper ANGSTROM VARIABLES R 1.490866 END PWFTOL 0.0000000001 ATOMS N 7 0.0 0.0 0.0 1 S 6 1 6293.48000000 0.0019697900 2 949.04400000 0.0149613000 3 218.77600000 0.0735006000 4 63.69160000 0.2489370000 5 18.82820000 0.6024600000 6 2.72023000 0.2562020000 2 L 3 1 30.63310000 0.1119060000 0.0383119000 2 7.02614000 0.9216660000 0.2374030000 3 2.11205000 -0.0025691900 0.8175920000 3 L 1 1 0.68400900 1.0000000000 1.0000000000 4 L 1 1 0.20087800 1.0000000000 1.0000000000 5 L 1 1 0.06390000 1.0000000000 1.0000000000 6 D 1 1 1.82600000 1.0000000000 7 D 1 1 0.45650000 1.0000000000 8 F 1 1 1.00000000 1.0000000000 END P 15 0.0 0.0 R 1 S 6 1 77492.40000000 0.0007810000 2 11605.80000000 0.0060680000 3 2645.96000000 0.0311600000 4 754.97600000 0.1234310000 5 248.75500000 0.3782090000 6 91.15650000 0.5632620000 2 S 3 1 91.15650000 0.1602550000 2 36.22570000 0.6276470000 3 15.21130000 0.2638490000 3 S 1 1 4.79417000 1.0000000000 4 S 1 1 1.80793000 1.0000000000 5 S 1 1 0.35681600 1.0000000000 6 S 1 1 0.11478300 1.0000000000 7 P 4 1 384.84300000 0.0092060000 2 90.55210000 0.0698740000 3 29.13390000 0.2924700000 4 10.88620000 0.7281030000 8 P 2 1 4.35259000 0.6283490000 2 1.77706000 0.4280440000 9 P 1 1 0.69700500 1.0000000000 10 P 1 1 0.25353200 1.0000000000 11 P 1 1 0.06849300 1.0000000000 12 L 1 1 0.03480000 1.0000000000 1.0000000000 13 D 1 1 1.10000000 1.0000000000 14 D 1 1 0.27500000 1.0000000000 15 F 1 1 0.45000000 1.0000000000 END END CONVERGE 7 DFT KOHNSHAM EM LEBEDEV QUAD 1 VFOCK OFF MOBASIS OFF functional END OPTIMISE GRADTOL 6 START FORCE NPOINTS 2 START FINISH