MERCURY Basis Set Expn. C(n=5) C(n=6) (-0.3278) 0.5371 -0.5204 s 0.2247 0.7018 0.0649 0.6951 (-0.1804) 0.7213 -0.0713 p 0.1505 0.4189 0.0512 0.6805 (-0.6017) 1.4418 0.5030 d 0.5560 0.4605 0.2167 0.1908 0.0835 0.0238 Potential n Exp. Coef. g 6 2 1.066100 -1.125593 2 2.555200 -10.712210 2 7.327700 -37.997999 2 18.271600 -124.305494 2 62.892900 -312.364613 1 194.987600 -52.263057 s-g 8 2 1.310600 -84.917057 2 1.525600 276.988667 2 1.999100 -338.399086 2 2.824300 317.144943 2 4.172100 -203.942865 2 6.288500 165.251316 1 15.612800 50.152796 0 40.719900 3.979591 p-g 8 2 .973500 -14.863204 2 1.120800 94.565658 2 1.470000 -141.043982 2 2.119000 143.836845 2 3.243800 -80.448018 2 5.328000 94.060874 1 12.845600 52.950096 0 36.974300 5.603944 d-g 8 2 1.489100 64.182440 2 .359400 -.143450 2 1.384500 -47.454059 2 2.669000 -103.458332 2 3.745400 235.987038 2 5.633500 -176.666534 1 8.813500 67.144999 0 47.669300 6.698038 f-g 8 2 .723800 -41.446112 2 .825000 136.941601 2 1.048000 -188.020153 2 1.427400 196.114660 2 2.014300 -135.424807 2 2.813600 97.133018 1 8.314500 44.362390 0 22.519500 5.045634 spin-orbit operator p-g 8 2 .973500 25.576534 2 1.120800 -31.804898 2 1.470000 -11.132996 2 2.119000 41.205350 2 3.243800 -38.163936 2 5.328000 19.300678 1 12.845600 -1.312502 0 36.974300 .155862 d-g 8 2 1.489100 -4.054616 2 .359400 -.024446 2 1.384500 3.266115 2 2.669000 .547229 2 3.745400 6.559014 2 5.633500 -10.370148 1 8.813500 .611204 0 47.669300 -.078183 f-g 8 2 .723800 5.921501 2 .825000 -10.902595 2 1.048000 6.659459 2 1.427400 -.398304 2 2.014300 -2.407900 2 2.813600 1.607053 1 8.314500 .089058 0 22.519500 -.006345 g 6 2 1.066100 -.019454 2 2.555200 .047077 2 7.327700 -.057882 2 18.271600 .258777 2 62.892900 .285969 1 194.987600 1.293364 Basis Set Expn. C(n=5) C(n=6) (-5.0716) (-0.3254) 2.4957 -3.9767 1.8030 2.0665 4.4020 -2.1123 s 0.5553 0.4052 -0.2639 0.1736 -0.0257 0.6512 0.05873 0.0076 0.5915 (-3.0614) 3.7197 -0.5567 2.4806 0.7352 p 1.0219 0.6120 0.4514 0.1716 0.1558 0.0087 (-0.6032) 1.4419 0.5040 d 0.5554 0.4601 0.2163 0.1907 0.08224 0.0231 Potential n Exp. Coef. g 6 2 2.261900 -.945756 2 5.612000 -14.016169 2 14.064900 -81.474892 2 40.926900 -158.272432 2 129.167900 -451.699333 1 447.189800 -54.985258 s-g 8 2 2.835700 -25.160120 2 3.299500 91.191325 2 4.367300 -201.981951 2 6.544800 454.723305 2 10.368400 -358.648234 2 17.265400 429.541681 1 46.423800 35.777025 0 41.914100 6.852801 p-g 8 2 2.494500 -29.687648 2 2.887300 101.145418 2 3.778400 -208.319952 2 5.539100 427.213635 2 8.602600 -379.296056 2 13.725000 371.703600 1 37.172000 33.641006 0 38.386900 5.870535 d-g 8 2 1.863200 -29.977787 2 2.152500 93.632888 2 2.835100 -181.202595 2 4.113400 337.589915 2 6.331600 -357.079302 2 10.026400 342.558191 1 26.724300 27.917931 0 28.095700 7.874576 f-g 8 2 1.558000 41.199378 2 1.812500 -132.285709 2 2.401100 259.853040 2 3.484600 -360.876636 2 5.361800 376.673762 2 8.204100 -186.244192 1 12.026800 56.038799 0 55.558000 4.220232 spin-orbit operator p-g 8 2 2.494500 21.572252 2 2.887300 -57.898350 2 3.778400 69.571142 2 5.539100 -16.767212 2 8.602600 -43.187638 2 13.725000 20.506746 1 37.172000 -6.685222 0 38.386900 .142210 d-g 8 2 1.863200 .009195 2 2.152500 .833645 2 2.835100 -4.775551 2 4.113400 16.348839 2 6.331600 -25.670466 2 10.026400 14.370116 1 26.724300 -1.204739 0 28.095700 .057483 f-g 8 2 1.558000 1.311279 2 1.812500 -4.171886 2 2.401100 7.920671 2 3.484600 -10.779605 2 5.361800 8.902475 2 8.204100 -3.963278 1 12.026800 .098481 0 55.558000 -.009073 g 6 2 2.261900 -.006181 2 5.612000 -.062111 2 14.064900 .132384 2 40.926900 .792486 2 129.167900 1.905320 1 447.189800 2.916094