$title $operating system unix $symmetry d3h $coord file=coord $intdef file=coord $atoms ta 1 \ jbas=ta def-SVP \ basis =ta def-SVP \ ecp =ta def-ecp cl 2-6 \ jbas=cl def-SVP \ basis =cl def-SVP $pople AO $basis file=basis $ecp file=basis $rundimensions dim(fock,dens)=7662 natoms=6 nshell=51 nbf(CAO)=122 nbf(AO)=115 dim(trafo[SAO<-->AO/CAO])=346 $scfmo none file=mos # none : hamilton core guess will be made # file mos will be generated by the program $scfiterlimit 30 $scfconv 6 $thize .10000000E-04 $thime 5 $scfdamp start= .900 step= .050 min= .100 $scfdump $scfintunit unit=30 size=0 file=twoint $scfdiis start=0.5 $drvopt cartesian on basis off global off hessian on dipole on nuclear polarizability $interconversion off qconv=1.d-10 maxiter=25 $optimize internal on cartesian off global off basis off logarithm $coordinateupdate dqmax=0.3 interpolate on statistics 5 $forceupdate ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.1 threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 $forceinit on diag=default $energy file=energy $grad file=grad $forceapprox file=force $lock off $dft functional b-p gridsize m3 $last step define $ricore 20 $ridft $jbas file=auxbasis $closed shells a1' 1-11 ( 2 ) a2' 1-2 ( 2 ) e' 1-10 ( 2 ) a2" 1-8 ( 2 ) e" 1-4 ( 2 ) $end