$CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE MAXIT=300 ICHARG=4 ECP=READ $END $guess guess=hcore $end $ecpinp len1=200000 len2=20000 $END $SCF DIRSCF=.TRUE. diis=0 soscf=.t. $END $SYSTEM TIMLIM=2880 MWORDS=100 $END $STATPT OPTTOL=0.0005 NSTEP=200 $END $CONTRL COORD=UNIQUE $END $DATA PuH8O4 C1 PLUTONIUM 94.0 0.0000000000 0.0000000000 0.0000000000 S 7 1 948.6802700 0.4970000000E-03 2 54.71578300 0.5860900000E-01 3 35.29620500 -0.4447490000 4 24.29050100 0.9364490000 5 11.29279200 -1.315855000 6 3.068188000 1.132839000 7 1.593698000 0.3727500000 S 7 1 948.6802700 -0.2970000000E-03 2 54.71578300 -0.2434200000E-01 3 35.29620500 0.2122670000 4 24.29050100 -0.4894980000 5 11.29279200 0.7979380000 6 3.068188000 -1.113338000 7 1.593698000 -0.3754250000 S 7 1 948.6802700 0.9000000000E-04 2 54.71578300 0.6955000000E-02 3 35.29620500 -0.6200500000E-01 4 24.29050100 0.1449640000 5 11.29279200 -0.2418270000 6 3.068188000 0.3646010000 7 1.593698000 0.1371870000 S 1 1 0.6944740000 1.000000000 S 1 1 0.3177070000 1.000000000 S 1 1 0.7242700000E-01 1.000000000 S 1 1 0.2954800000E-01 1.000000000 S 1 1 0.5000000000E-02 1.000000000 P 6 1 451.8370400 -0.2949000000E-02 2 105.1251900 -0.1495300000E-01 3 25.32626200 -0.5013000000E-01 4 6.769046000 1.006858000 5 5.712797000 -0.9841680000 6 2.463965000 -0.7396360000 P 6 1 451.8370400 -0.2062000000E-02 2 105.1251900 -0.1148200000E-01 3 25.32626200 -0.3082900000E-01 4 6.769046000 0.7155240000 5 5.712797000 -0.8065390000 6 2.463965000 -0.4680630000 P 1 1 1.156557000 1.000000000 P 1 1 0.6475580000 1.000000000 P 1 1 0.3002470000 1.000000000 P 1 1 0.1232180000 1.000000000 P 1 1 0.5000000000E-02 1.000000000 D 6 1 37.40643400 -0.9558000000E-02 2 6.938082000 0.3260240000 3 5.505817000 -0.5102190000 4 2.530288000 -0.5404430000 5 1.303188000 -0.2815920000 6 0.6515210000 -0.6456800000E-01 D 6 1 37.40643400 -0.3192000000E-02 2 6.938082000 0.1121370000 3 5.505817000 -0.1901670000 4 2.530288000 -0.1932440000 5 1.303188000 -0.4388900000E-01 6 0.6515210000 0.2241060000 D 1 1 0.3012460000 1.000000000 D 1 1 0.1314580000 1.000000000 D 1 1 0.5302800000E-01 1.000000000 D 1 1 0.1000000000E-01 1.000000000 F 5 1 43.17138000 0.3536000000E-02 2 14.27742400 0.2070100000E-01 3 4.882062000 0.1843890000 4 2.321195000 0.3811120000 5 1.068039000 0.3860880000 F 1 1 0.4680610000 1.000000000 F 1 1 0.1879530000 1.000000000 F 1 1 0.5000000000E-01 1.000000000 OXYGEN 8.0 1.3558199940 0.0021200000 1.3453099940 N31 6 HYDROGEN 1.0 1.6927299921 0.8340199960 1.6859399921 N31 6 OXYGEN 8.0 1.3452699940 0.0140100000 -1.3557899940 N31 6 HYDROGEN 1.0 1.0945399950 -0.0331800000 -2.2812699899 N31 6 OXYGEN 8.0 -1.3558099940 -0.0021200000 -1.3453099940 N31 6 HYDROGEN 1.0 -2.2817199899 -0.0329400000 -1.0936099950 N31 6 OXYGEN 8.0 -1.3452599940 -0.0140100000 1.3557899940 N31 6 HYDROGEN 1.0 -1.6186199927 -0.8445199960 1.7521799920 N31 6 HYDROGEN 1.0 -1.7480599920 0.8094599962 1.6408399925 N31 6 HYDROGEN 1.0 1.7003599921 -0.8287199960 1.6808699922 N31 6 HYDROGEN 1.0 2.2721399898 0.0682500000 -1.1117499950 N31 6 HYDROGEN 1.0 -1.1113699950 0.0276400000 -2.2731899899 N31 6 $END $ECP PU-ECP GEN 60 5 1 ----- H POTENTIAL ----- 0.00000000 2 1.00000000 1 ----- S-H POTENTIAL ----- 662.75624198 2 18.55968916 1 ----- P-H POTENTIAL ----- 179.41528979 2 9.47351697 1 ----- D-H POTENTIAL ----- 139.70591217 2 9.03069065 1 ----- F-H POTENTIAL ----- 56.04590914 2 7.13879779 1 ----- G-H POTENTIAL ----- -65.12121611 2 14.04399655 O NONE H NONE O NONE H NONE O NONE H NONE O NONE H NONE H NONE H NONE H NONE H NONE $END