$title $operating system unix $symmetry d2h $redundant file=coord $coord file=coord $user-defined bonds file=coord $atoms c 1-4,15-18 \ basis =c def2-TZVP \ jbas =c def2-TZVP n 5-12 \ basis =n def2-TZVP \ jbas =n def2-TZVP o 13-14 \ basis =o def2-TZVP \ jbas =o def2-TZVP h 19-30 \ basis =h def2-TZVP \ jbas =h def2-TZVP $basis file=basis $rundimensions dim(fock,dens)=261108 natoms=30 nshell=246 nbf(CAO)=720 nbf(AO)=630 dim(trafo[SAO<-->AO/CAO])=3240 rhfshells=2 $uhfmo_alpha file=alpha $uhfmo_beta file=beta $uhf $alpha shells ag 1-16 ( 1 ) b1g 1-3 ( 1 ) b2g 1-11 ( 1 ) b3g 1-4 ( 1 ) au 1-3 ( 1 ) b1u 1-15 ( 1 ) b2u 1-4 ( 1 ) b3u 1-11 ( 1 ) $beta shells ag 1-16 ( 1 ) b1g 1-2 ( 1 ) b2g 1-11 ( 1 ) b3g 1-4 ( 1 ) au 1-2 ( 1 ) b1u 1-15 ( 1 ) b2u 1-4 ( 1 ) b3u 1-11 ( 1 ) $scfiterlimit 30 $thize 0.10000000E-04 $thime 5 $scfdump $scfintunit unit=30 size=0 file=twoint $scfdiis $drvopt cartesian on basis off global off hessian on dipole on nuclear polarizability $interconversion off qconv=1.d-7 maxiter=25 $optimize internal on redundant 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= dynamic fail=0.3 threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 $forceinit on diag=default $energy file=energy $grad file=gradient $forceapprox file=forceapprox $natural orbitals file=natural $natural orbital occupation file=natural $lock off $pop mulliken $dft functional pbe0 gridsize m3 $scfconv 6 $scfdamp start=0.700 step=0.050 min=0.050 $scforbitalshift closedshell=.05 $ricore 2000 $rij $jbas file=auxbasis $last step ridft $last SCF energy change = 0.38608050E-08 $charge from ridft 0.000 (not to be modified here) $dipole from ridft x 0.00000000000003 y 0.00000000000000 z -0.00000000000005 a.u. | dipole | = 0.0000000000 debye $optinfo file=optinfo $hessapprox file=hessapprox $orbital_max_rnorm 0.26161139540591E-03 $end