$title
$operating system unix
$symmetry c1
$user-defined bonds    file=coord
$coord    file=coord
$optimize
 internal   off
 redundant  off
 cartesian  on
 global     off
 basis      off
$atoms
c  1-8,10,16-17,20,24,28                                                       \
   basis =c def2-TZVPP
n  9                                                                           \
   basis =n def2-TZVPP
h  11,13-15,18-19,21,25-27,29-31                                               \
   basis =h def2-TZVPP
o  12,22-23                                                                    \
   basis =o def2-TZVPP
$basis    file=basis
$rundimensions
   dim(fock,dens)=357531
   natoms=31
   nshell=276
   nbf(CAO)=843
   dim(trafo[SAO<-->AO/CAO])=1049
   rhfshells=2
   nbf(AO)=740
$scfiterlimit      300
$thize     0.10000000E-04
$thime        5
$scfdiis
$scforbitalshift  automatic=.1
$drvopt
   cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   qconv=1.d-7
   maxiter=25
$coordinateupdate
   dqmax=0.3
   interpolate  on
   statistics    5
$forceupdate
   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
$forceinit on
   diag=default
$forceapprox    file=forceapprox
$dft
   functional b-p
   gridsize   m4
$scfconv   8
$scfdamp   start=0.700  step=0.050  min=0.050
$disp3 bj
$uhfmo_alpha   file=alpha
$uhfmo_beta   file=beta
$uhf
$last SCF energy change = -.10875181E-06
$ssquare from dscf
          2.011 (not to be modified here)
$charge from dscf
         -0.000 (not to be modified here)
$optinfo       file=optinfo
$hessapprox   file=hessapprox
$alpha shells
 a       1-65                                   ( 1 )
$beta shells
 a       1-63                                   ( 1 )
$energy    file=energy
$grad    file=gradient
$last step     force
$dipole from force
  x    -2.25030724456253    y    -0.50913755369851    z    -0.28514758298565    a.u.
   | dipole | =    5.9089426085  debye
$orbital_max_rnorm 0.18382796399790E-04
$ricore 231
$maxcor 1387
$dipgrad    file=dipgrad
$hessian (projected)    file=hessian
$vibrational normal modes    file=vib_normal_modes
$vibrational reduced masses
   6.3185245138   7.4144738106   6.5229029092   5.3211490331   7.3961835177
   7.6251961682   4.5974285720   5.8786695213   4.0248366430   4.2323161001
   1.1282472177   3.6465422797   3.2300218678   3.7479157039   3.2916350992
   2.9677793603   1.9661011804   1.8768662610   2.9205079837   3.6150610898
   4.8106354926   6.5705549518   6.5891938657   4.8339320851   3.6604179135
   4.7189357386   5.8724566397   3.9223462338   6.6119594970   2.1684674897
   3.7828591949   4.1466706358   5.9521276933   1.5080124437   4.3986071978
   3.8457434359   1.6575251879   3.5953572346   3.2084058414   3.4091864413
   4.1079522345   1.6804395115   2.3714157395   4.0517537667   3.6038431617
   5.7659820117   6.2571235910   5.9307479166   3.6276314101   2.7269824090
   1.5054153081   1.7535314551   1.2846041213   1.2870788658   1.5320285663
   1.4756261498   1.4283043173   1.5216255301   3.1423592543   3.2807263319
   1.7082925546   2.4889416560   1.3819118130   2.9556373623   2.4506668459
   3.1791891957   2.9626265247   2.5382708023   1.2640386952   1.4170182999
   1.2576952104   1.0454218840   2.6799000886   1.0469638257   1.0484525559
   1.1406065658   5.2093693151   4.0515804446   8.0159092221  11.3386685346
   1.0467606879   1.0552553286   1.0293847130   1.0850580067   1.0897908342
   1.1053147778   1.1063051177   1.0888682771   1.0998848265   1.0883203550
   1.1057809267   1.0882360242   1.0889632499
$nvibro       93
$vibrational spectrum    file=vibspectrum
$end
