1 $CONTRL SCFTYP=ROHF DFTTYP=BLYP RUNTYP=ENERGY MULT=1 2 ISPHER=1 EXETYP=RUN COORD=UNIQUE MAXIT=200 ECP=READ $END 3 $SYSTEM MEMORY=150000000 $END 4 $GUESS GUESS=HUCKEL $END 5 $SCF DIRSCF=.TRUE. $END 6 $ECP 7O-QMC GEN 2 1 8 3 9 6.00000000 1 9.29793903 10 55.78763416 3 8.86492204 11 -38.81978498 2 8.62925665 12 1 13 38.41914135 2 8.71924452 14H-QMC GEN 0 0 153 161.00000000 1 4.47692410 174.47692410 3 2.97636451 18-4.32112340 2 3.01841596 19H-QMC 20 $END 21 $DATA 22H2O 23CNV 2 24 25O 8.0 0.0000000000 0.0000000000 0.0000000000 26 S 9 27 1 0.1253460000 0.05574100 28 2 0.2680220000 0.30484800 29 3 0.5730980000 0.45375200 30 4 1.2254290000 0.29592600 31 5 2.6202770000 0.01956700 32 6 5.6028180000 -0.12862700 33 7 11.9802450000 0.01202400 34 8 25.6168010000 0.00040700 35 9 54.7752160000 -0.00007600 36 S 1 37 1 1.6866330000 1.00000000 38 S 1 39 1 0.2379970000 1.00000000 40 P 9 41 1 0.0835980000 0.04495800 42 2 0.1670170000 0.15017500 43 3 0.3336730000 0.25599900 44 4 0.6666270000 0.28187900 45 5 1.3318160000 0.24283500 46 6 2.6607610000 0.16113400 47 7 5.3157850000 0.08230800 48 8 10.6201080000 0.03989900 49 9 21.2173180000 0.00467900 50 P 1 51 1 0.1846960000 1.00000000 52 P 1 53 1 0.6006210000 1.00000000 54 D 1 55 1 0.6693400000 1.00000000 56 D 1 57 1 2.4042780000 1.00000000 58 F 1 59 1 1.4231040000 1.00000000 60 61H 1.0 0.0000000000 0.7571600000 0.5862600000 62s 6 1.00 631 6.359201 -0.004943 642 3.546637 0.049579 653 1.493442 0.037176 664 0.551948 0.287908 675 0.207203 0.009543 686 0.079234 0.770084 69s 6 1.00 701 6.359201 -0.016672 712 3.546637 -0.005774 723 1.493442 -0.227982 734 0.551948 -0.285652 745 0.207203 -1.071579 756 0.079234 1.423767 76s 6 1.00 771 6.359201 -0.018886 782 3.546637 -0.058854 793 1.493442 -0.556988 804 0.551948 -1.084022 815 0.207203 2.721525 826 0.079234 -1.458091 83s 1 1.00 841 0.102700 1.000000 85p 1 1.00 861 1.407000 1.000000 87p 1 1.00 881 0.388000 1.000000 89d 1 1.00 901 1.057000 1.000000 91 92 $END 93