%nprocshared=32
%mem=96GB
#p opt=(calcfc,modredundant,maxstep=1) FREQ   genecp SCRFDef=AsymmetricIEFPCM  scrf=(smd,solvent=mesitylene)  m06  scf=xqc temperature=403.15

opt freq

0 1
6        5.154227553      0.054923000     -0.322635000
1        5.836425553      0.884010000     -0.488568000
6        5.586875553     -1.224174553     -0.068170000
1        6.652438553     -1.446275000     -0.027150000
6        3.771276553      0.284312447     -0.359885000
6        4.655416105     -2.248415553      0.139548000
1        4.999315105     -3.257724553      0.345071000
6        3.302995105     -1.943613553      0.082560000
6        2.242152553     -2.949150105      0.287500000
6        2.514547553     -4.297657105      0.519170000
1        3.537696553     -4.662438105      0.551182000
6        1.459906553     -5.180394105      0.705683000
1        1.657925553     -6.234920105      0.887295000
6        0.156471553     -4.702677105      0.656639000
1       -0.697439447     -5.360159105      0.797873000
6       -0.035106447     -3.348187105      0.417466000
1       -1.035472447     -2.920108553      0.365067000
6       -1.329576342     -0.065588131     -0.196157421
6       -2.008290895      0.153501842      1.006164342
6       -3.374387132     -0.108241553      1.099692447
6       -4.064281237     -0.520218105     -0.034736000
6       -3.422655132     -0.589978553     -1.272983447
6       -2.065011342     -0.332565605     -1.358029105
7        2.873391658     -0.681230105     -0.164825000
7        0.976226553     -2.493056658      0.232870553
8        3.340376447      1.519712895     -0.600861000
46       0.650054553     -0.314502000     -0.188469000
6       -5.493816789     -0.920014553      0.027765000
9       -5.657035447     -2.209890000     -0.332480000
9       -6.013589342     -0.786031000      1.250885000
9       -6.251742789     -0.201077000     -0.813348000
1       -1.551632105     -0.418016737     -2.316567763
1       -3.992894921     -0.876171974     -2.161206895
1       -3.893520474     -0.014363974      2.047780105
1       -1.455522658      0.453249711      1.899299342
6        0.374422316      4.376366132     -1.101843447
6        0.139426605      2.107157237     -1.882211895
6        0.232978026      1.624493684     -0.565580342
6        0.225028500      2.554109789      0.473563105
1        0.499193184      5.439971026     -1.319238000
1        2.356368447      1.524198132     -0.579974447
6        0.240782211      3.476196026     -2.148812895
6        0.338660000      3.921881684      0.221394553
1        0.232941842      3.835422368     -3.176071447
1        0.067218184      1.398274895     -2.711274447
1        0.231008421      2.219275553      1.517526105
6        0.478465105      4.832440789      1.391423000
8        0.447298000      4.401391895      2.534852000
6        0.692388000      6.299656789      1.128808895
1        0.777346000      6.826268342      2.080999895
1        1.598379553      6.464411342      0.534203447
1       -0.147207000      6.721346237      0.556474895

B 18 38 B

Pd     0
S   1   1.00
      2.7870000              1.0000000
S   1   1.00
      1.9650000              1.0000000
S   1   1.00
      0.6243000              1.0000000
S   1   1.00
      0.1496000              1.0000000
S   1   1.00
      0.0436000              1.0000000
P   1   1.00
      5.9990000              1.0000000
P   1   1.00
      1.4430000              1.0000000
P   1   1.00
      0.5264000              1.0000000
P   1   1.00
      0.0899000              1.0000000
P   1   1.00
      0.0262000              1.0000000
D   2   1.00
      6.0910000              0.0376146
      1.7190000              0.5200479
D   1   1.00
      0.6056000              1.0000000
D   1   1.00
      0.1883000              1.0000000
F   1   1.00
      1.4720000              1.0000000
****
C F H O N 0
6-31G*
****

PD     0
PD-ECP     3     28
f-ul potential
  5
0    598.3336444             -0.0563177
1    162.4298290            -20.1288036
2     51.5714771           -105.8197923
2     16.4888260            -42.5733345
2      5.8287656             -3.6165086
s-ul potential
  5
0     73.3806304              3.0003651
1     14.7550438             32.4350093
2     17.8350204            459.0830383
2     12.7111477           -868.0629029
2      9.3292063            514.4726098
p-ul potential
  5
0     55.6689877              4.9593099
1     64.2337771             21.1711029
2     17.6254952            605.0560092
2     11.9058155           -726.9641846
2      8.5100832            396.3274883
d-ul potential
  5
0     49.9994728              3.0508745
1     39.7477547             22.2506580
2     11.4321366            674.8357698
2      9.1790080          -1040.8554048
2      7.5624429            505.9375147


















































