%nprocshared=32
%mem=96GB
#p opt=(TS,calcfc,noeigentest,modredundant,maxstep=3) FREQ     genecp SCRFDef=AsymmetricIEFPCM  scrf=(smd,solvent=mesitylene)  m06  scf=xqc temperature=403.15

opt freq

0 1
6       -4.853556000      2.503333000      0.057441000
1       -5.111732000      3.558732000      0.084115000
6       -5.807862000      1.521385000      0.025646000
1       -6.863161000      1.791172000      0.026950000
6       -3.465185000      2.155484000      0.054299000
6       -5.442428000      0.164619000     -0.005809000
1       -6.202913000     -0.609785000     -0.028053000
6       -4.095225000     -0.138541000     -0.006909000
6       -3.567975000     -1.517511000     -0.029642000
6       -4.384664000     -2.647832000     -0.049988000
1       -5.465468000     -2.538589000     -0.042808000
6       -3.813812000     -3.911184000     -0.077569000
1       -4.447271000     -4.795687000     -0.094404000
6       -2.429944000     -4.030236000     -0.083165000
1       -1.940115000     -4.999916000     -0.108173000
6       -1.669986000     -2.872053000     -0.054370000
1       -0.581803000     -2.905105000     -0.052204000
6        0.667064000     -0.686801000      0.033623000
6        1.347013000     -0.956751000     -1.162532000
6        2.527222000     -1.690746000     -1.161219000
6        3.055554000     -2.159510000      0.041992000
6        2.401643000     -1.891707000      1.240077000
6        1.217219000     -1.158546000      1.231026000
7       -3.148632000      0.828223000      0.015325000
7       -2.218533000     -1.651437000     -0.025236000
8       -2.543440000      3.019546000      0.085723000
46      -1.144962000      0.169734000      0.020054000
6        4.323156000     -2.944180000      0.000939000
9        4.739992000     -3.315356000      1.217897000
9        4.193267000     -4.064929000     -0.728205000
9        5.322967000     -2.249542000     -0.566774000
1        0.713827000     -0.961181000      2.179556000
1        2.815008000     -2.255838000      2.179146000
1        3.047632000     -1.899828000     -2.096720000
1        0.949367000     -0.596208000     -2.112532000
6        1.948178000      2.851297000      1.162139000
6       -0.074060000      2.080744000      0.033130000
6        0.532396000      2.421198000     -1.195867000
6        1.808437000      2.950955000     -1.252452000
1        2.498242000      3.020547000      2.086620000
1       -0.028910000      2.266364000     -2.119250000
6        0.667078000      2.322522000      1.207194000
6        2.527180000      3.167811000     -0.070933000
1        0.220591000      2.084506000      2.173926000
1       -1.276274000      2.374844000      0.082797000
1        2.278660000      3.214398000     -2.197901000
6        3.903424000      3.747891000     -0.177953000
8        4.368794000      4.040769000     -1.264595000
6        4.689079000      3.950686000      1.087541000
1        5.661519000      4.385486000      0.839844000
1        4.159003000      4.616632000      1.781577000
1        4.843667000      2.996179000      1.609311000

B 37 45 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


















































