%nprocs=4 %mem=2GB %chk=d6ur_cyc_3.chk #p rhf/sto-3g pop=savenbo Nosymm Geomtry number minus 2 0 1 6 -2.944620 3.253573 0.659387 7 -2.218686 3.517077 -0.397509 6 -2.782191 2.049618 1.499727 7 -1.276224 2.606143 -0.752030 7 -1.759490 1.188487 1.030343 6 -0.822156 1.485394 0.010614 8 0.598019 1.629295 0.482606 8 -3.444522 1.776311 2.500713 1 -3.718681 3.982297 0.934123 1 -0.666984 2.900119 -1.517855 1 -1.538320 0.402040 1.650372 6 0.962454 0.370858 -0.146110 7 -0.330403 0.341255 -0.884032 6 1.150601 -0.738143 0.911757 7 -1.052645 -0.863167 -0.910976 7 0.021336 -1.574219 1.065349 6 -0.912471 -1.885486 0.021590 8 -1.504242 -2.955776 -0.032942 8 2.160911 -0.853141 1.590729 1 1.875420 0.458821 -0.770214 1 -1.506983 -1.111113 -1.793645 1 0.145731 -2.349128 1.729943 --Link1-- %nprocs=4 %mem=2GB %chk=d6ur_cyc_3.chk #p CASSCF(4,4)/sto-3g Nosymm guess=(read,alter) geom=allcheck 41,58 39,57 59,64 60,65 --Link1-- %nprocs=4 %mem=2GB %chk=d6ur_cyc_3.chk #p CASSCF(4,4)/3-21g* Nosymm guess=read geom=allcheck Opt=(ModRedundant,NoLinear,MaxStep=5) B 6 13 F