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

opt freq

0 1
6       -5.260860000     -1.248409000      0.016015000
1       -5.839941000     -2.169473000      0.026318000
6       -5.851358000     -0.019626000      0.046653000
1       -6.936992000      0.069465000      0.082902000
6       -3.823700000     -1.391525000     -0.028190000
6       -5.058779000      1.143787000      0.030670000
1       -5.527014000      2.122504000      0.056960000
6       -3.686247000      0.991616000     -0.013531000
6       -2.781293000      2.156341000     -0.034302000
6       -3.238850000      3.476686000     -0.032690000
1       -4.305123000      3.679831000     -0.018536000
6       -2.338874000      4.527322000     -0.048991000
1       -2.699007000      5.554008000     -0.048328000
6       -0.976628000      4.251208000     -0.065050000
1       -0.230051000      5.040725000     -0.075299000
6       -0.575811000      2.927405000     -0.067347000
1        0.478098000      2.660389000     -0.079584000
6        1.012913000      0.276655000     -0.010550000
6        1.687256000      0.413091000      1.210234000
6        3.038879000      0.733514000      1.236250000
6        3.732404000      0.929117000      0.040765000
6        3.067511000      0.823557000     -1.176301000
6        1.711571000      0.502986000     -1.198594000
7       -3.082927000     -0.224003000     -0.041436000
7       -1.446780000      1.906878000     -0.055498000
8       -3.278660000     -2.509190000     -0.059301000
46      -0.939815000     -0.127688000     -0.032151000
6        5.180176000      1.280040000      0.115009000
9        5.758287000      1.349248000     -1.089505000
9        5.376000000      2.466994000      0.714732000
9        5.872228000      0.381648000      0.836025000
1        1.200643000      0.423275000     -2.159031000
1        3.605719000      0.989223000     -2.107890000
1        3.563711000      0.834449000      2.186943000
1        1.155234000      0.260598000      2.150293000
6        1.977941000     -3.042580000     -0.227899000
6        1.333664000     -2.753740000     -2.541917000
6        0.037650000     -2.448044000     -2.146922000
6       -0.297790000     -2.404287000     -0.790545000
1        2.745846000     -3.261546000      0.513421000
1       -0.736595000     -2.258781000     -2.890570000
6        2.301237000     -3.049402000     -1.580158000
6        0.685079000     -2.702056000      0.171270000
1        3.318196000     -3.286420000     -1.888194000
1        1.594074000     -2.778284000     -3.598719000
1       -1.371800000     -2.361200000     -0.502675000
6        0.297458000     -2.585920000      1.603685000
8       -0.558129000     -1.777822000      1.940506000
6        0.993723000     -3.445670000      2.611238000
1        0.494734000     -3.362773000      3.580994000
1        1.027802000     -4.494730000      2.292230000
1        2.033936000     -3.105046000      2.722540000

B 27 48 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





















































