1 $contrl cityp=guga coord=unique ecp=read exetyp=run icharg=0 2 ispher=1 maxit=200 mult=1 runtyp=energy scftyp=none $end 3 $system memory=150000000 $end 4 $scf dirscf=.true. $end 5 $cidrt group=C2v iexcit=2 istsym=1 mxnint=500000 nalp=0 ndoc=4 6 nfzc=0 nprt=2 nval=60 $end 7 $gugdia cvgtol=1d-05 itermx=1000 prttol=0.001 $end 8 $ECP 9O-QMC GEN 2 1 103 116.00000000 1 9.29793903 1255.78763416 3 8.86492204 13-38.81978498 2 8.62925665 141 1538.41914135 2 8.71924452 16H-QMC GEN 0 0 173 181.00000000 1 4.47692410 194.47692410 3 2.97636451 20-4.32112340 2 3.01841596 21H-QMC 22 $END 23 $DATA 24A molecule. 25Cnv 2 26 27O 8 0.00000000 0.00000000 0.00000000 28s 9 1.00 291 0.125346 0.055741 302 0.268022 0.304848 313 0.573098 0.453752 324 1.225429 0.295926 335 2.620277 0.019567 346 5.602818 -0.128627 357 11.980245 0.012024 368 25.616801 0.000407 379 54.775216 -0.000076 38s 1 1.00 391 0.160664 1.000000 40s 1 1.00 411 0.384526 1.000000 42s 1 1.00 431 0.935157 1.000000 44s 1 1.00 451 1.937532 1.000000 46p 9 1.00 471 0.083598 0.044958 482 0.167017 0.150175 493 0.333673 0.255999 504 0.666627 0.281879 515 1.331816 0.242835 526 2.660761 0.161134 537 5.315785 0.082308 548 10.620108 0.039899 559 21.217318 0.004679 56p 1 1.00 571 0.130580 1.000000 58p 1 1.00 591 0.372674 1.000000 60p 1 1.00 611 1.178227 1.000000 62p 1 1.00 631 1.589967 1.000000 64d 1 1.00 651 0.401152 1.000000 66d 1 1.00 671 1.174596 1.000000 68d 1 1.00 691 2.823972 1.000000 70d 1 1.00 711 4.292433 1.000000 72f 1 1.00 731 0.708666 1.000000 74f 1 1.00 751 2.006788 1.000000 76f 1 1.00 771 3.223721 1.000000 78g 1 1.00 791 1.207657 1.000000 80g 1 1.00 811 3.584495 1.000000 82 83H 1 0.00000000 0.75716000 0.58626000 84s 6 1.00 851 6.359201 -0.004943 862 3.546637 0.049579 873 1.493442 0.037176 884 0.551948 0.287908 895 0.207203 0.009543 906 0.079234 0.770084 91s 6 1.00 921 6.359201 -0.016672 932 3.546637 -0.005774 943 1.493442 -0.227982 954 0.551948 -0.285652 965 0.207203 -1.071579 976 0.079234 1.423767 98s 6 1.00 991 6.359201 -0.018886 1002 3.546637 -0.058854 1013 1.493442 -0.556988 1024 0.551948 -1.084022 1035 0.207203 2.721525 1046 0.079234 -1.458091 105s 6 1.00 1061 6.359201 -0.081999 1072 3.546637 -0.069460 1083 1.493442 -2.075555 1094 0.551948 4.125180 1105 0.207203 -3.407591 1116 0.079234 1.264873 112s 6 1.00 1131 6.359201 0.624292 1142 3.546637 -3.954593 1153 1.493442 5.614244 1164 0.551948 -4.299981 1175 0.207203 2.379542 1186 0.079234 -0.749499 119s 1 1.00 1201 0.102700 1.000000 121p 1 1.00 1221 4.516000 1.000000 123p 1 1.00 1241 1.712000 1.000000 125p 1 1.00 1261 0.649000 1.000000 127p 1 1.00 1281 0.246000 1.000000 129d 1 1.00 1301 2.950000 1.000000 131d 1 1.00 1321 1.206000 1.000000 133d 1 1.00 1341 0.493000 1.000000 135f 1 1.00 1361 1.397000 1.000000 137f 1 1.00 1381 2.506000 1.000000 139f 1 1.00 1401 0.875000 1.000000 141g 1 1.00 1421 2.358000 1.000000 143 144 $END 145