$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMTMPC MAXIT=200 ICHARG=2 ECP=READ $END $SYSTEM TIMLIM=600 MEMORY=10000000 $END $STATPT NSTEP=100 OPTTOL=0.0001 $END $BASIS EXTFIL=.T. GBASIS=LANL2DZ $END $SCF DIRSCF=.F. DAMP=.T. $END $GUESS GUESS=HUCKEL $END $ECP PD-ECP GEN 28 3 5 ----- f potential ----- -0.05631770 0 598.33364440 -20.12880360 1 162.42982900 -105.81979230 2 51.57147710 -42.57333450 2 16.48882600 -3.61650860 2 5.82876560 5 ----- s-f potential ----- 3.00036510 0 73.38063040 32.43500930 1 14.75504380 459.08303830 2 17.83502040 -868.06290290 2 12.71114770 514.47260980 2 9.32920630 5 ----- p-f potential ----- 4.95930990 0 55.66898770 21.17110290 1 64.23377710 605.05600920 2 17.62549520 -726.96418460 2 11.90581550 396.32748830 2 8.51008320 5 ----- d-f potential ----- 3.05087450 0 49.99947280 22.25065800 1 39.74775470 674.83576980 2 11.43213660 -1040.85540480 2 9.17900800 505.93751470 2 7.56244290 C-ECP NONE C-ECP H-ECP NONE H-ECP H-ECP H-ECP $END $DATA Winmostar C1 Pd 0 0 0 0 0 0 0 0 0 C 2.304195 1 0 0 0 0 1 0 0 C 2.749981 1 53.36365 1 0 0 2 1 0 H 1.067632 1 116.83801 1 15.70621 1 2 1 3 H 1.188226 1 116.39524 1 -166.6810 1 2 1 3 H 1.188195 1 164.73749 1 51.63321 1 3 2 1 H 1.067664 1 65.17398 1 -164.5642 1 3 2 1 $END