%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       -4.921825946     -1.879347315      1.240714370
1       -5.582132261     -1.748314315      2.097121054
6       -5.243768946     -2.688259000      0.189795054
1       -6.187385946     -3.243586370      0.187938424
6       -3.685199630     -1.134859946      1.261026000
6       -4.358658630     -2.813882685     -0.892728946
1       -4.593800946     -3.460872054     -1.733912261
6       -3.159461315     -2.128565315     -0.829163315
6       -2.191204000     -2.220225685     -1.940337000
6       -2.572192685     -2.583340000     -3.229387315
1       -3.618369370     -2.793515946     -3.442392315
6       -1.632612370     -2.638329054     -4.246497000
1       -1.929573054     -2.909299370     -5.257702000
6       -0.310332685     -2.323364109     -3.951280000
1        0.468527315     -2.344939478     -4.708939000
6        0.011729685     -1.958966793     -2.653059000
1        1.031644370     -1.691193163     -2.384383685
6        1.377980000     -1.231945152      0.077201576
6        2.064600054     -0.284189261     -0.688690848
6        3.431815054     -0.408430315     -0.896056793
6        4.123711000     -1.493665630     -0.359915370
6        3.437893946     -2.462783207      0.369501054
6        2.065062946     -2.334563467      0.577855685
7       -2.797111315     -1.342032261      0.212425630
7       -0.903254315     -1.892968739     -1.673310000
8       -3.426227630     -0.309881261      2.162828315
46      -0.574273630     -1.066939413      0.269913891
6        5.591990000     -1.572305685     -0.597357000
9        6.147908630     -2.681154370     -0.087824630
9        5.889297370     -1.549504054     -1.905472315
9        6.243277370     -0.525092370     -0.055599000
1        1.543172576     -3.092989728      1.164009424
1        3.974151576     -3.319070522      0.775200478
1        3.966548424      0.323777946     -1.509157533
1        1.504811424      0.515620054     -1.181943272
6        0.532671837      1.188983043      2.272487630
8       -0.119284685      1.252688772      1.154404152
6        1.088494250      2.241391576      2.961694891
1        0.895119511      3.276013522      2.663294043
1       -1.230293315      0.472755000     -2.822822000
1        1.523239772      2.098242109      3.950389000
6        0.645241946     -0.175836533      2.873467163
6       -0.492117685     -1.005268272      2.771655957
6        1.795255000     -0.679418739      3.477140478
6       -0.446739891     -2.324517902      3.231054641
6        1.832044793     -1.993792054      3.929623533
6        0.717991848     -2.830265478      3.798602272
1       -1.460276370     -0.565515380      2.503156163
1        2.683188630     -0.048800000      3.545561054
1       -1.350648522     -2.935133641      3.163864011
1        2.748759848     -2.386515315      4.372099163
1        0.760538272     -3.856593793      4.158081641
8       -0.913630000      3.260757000     -1.783054315
8        0.529139315      1.773270054     -2.684154424
6       -0.586238000      2.179300685     -2.307238370
8       -1.643273315      1.272515000     -2.460587000
55       1.822830315      3.302817946     -0.307604000
55      -2.865342000      2.100279685      0.324325000

B 27 37 B
B 27 43 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
****
Cs     0
S   3   1.00
      0.8709000             -1.1604798
      0.5393000              1.4198515
      0.1724000              0.5872905
S   4   1.00
      0.8709000              0.8237727
      0.5393000             -1.0709181
      0.1724000             -0.9085122
      0.0393000              1.0774049
S   1   1.00
      0.0151000              1.0000000
P   3   1.00
      1.4680000             -0.1321033
      0.4134000              0.6572410
      0.1536000              0.4756456
P   2   1.00
      0.1458000             -0.1680556
      0.0279000              1.0665746
P   1   1.00
      0.0113000              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
CS     0
CS-ECP     3     46
f-ul potential
  6
0    636.7840130             -0.0805109
1    147.8912446            -33.4311448
2     42.5724911           -193.9270887
2     11.2427883            -56.8301433
2      3.5689707            -18.6504975
2      1.3107462             -2.5411399
s-ul potential
  3
0     40.8648070              3.0499934
1     10.9329329             37.9677514
2      2.2294903             45.2340673
p-ul potential
  4
0    118.8598171              4.6406951
1     30.6847958             62.0313533
2     10.1762999            129.5909481
2      1.8272850             31.5186825
d-ul potential
  4
0     16.0081704              7.3054473
1      2.6488291             33.2785760
2     14.5555672             53.1296948
2      0.6703604             16.2118878





















































