%nprocshared=32
%mem=96GB
#p opt=(TS,calcfc,noeigentest,cartesian) optcyc=100 FREQ    genecp SCRFDef=AsymmetricIEFPCM  scrf=(smd,solvent=mesitylene)  m06  scf=xqc temperature=403.15

opt freq

0 1
6       -5.375886000     -1.900171000     -0.672140000
1       -5.618993000     -2.936315000     -0.903246000
6       -6.345751000     -0.949656000     -0.512086000
1       -7.398344000     -1.215116000     -0.617596000
6       -3.975621000     -1.570527000     -0.535435000
6       -5.990405000      0.377001000     -0.206954000
1       -6.754408000      1.140105000     -0.088202000
6       -4.641165000      0.674388000     -0.112218000
6       -4.180358000      2.050252000      0.202643000
6       -5.036075000      3.058367000      0.657914000
1       -6.093006000      2.856259000      0.810735000
6       -4.524434000      4.316341000      0.935325000
1       -5.183725000      5.106094000      1.291441000
6       -3.164464000      4.553990000      0.762646000
1       -2.723085000      5.525653000      0.970243000
6       -2.374152000      3.504189000      0.319793000
1       -1.299270000      3.622993000      0.171479000
6        0.284059000      1.158827000     -1.104405000
6        1.011368000      1.249359000      0.110538000
6        2.110588000      2.076974000      0.247125000
6        2.568513000      2.814892000     -0.848646000
6        1.863770000      2.767364000     -2.052192000
6        0.733639000      1.970263000     -2.167593000
7       -3.666047000     -0.242751000     -0.291051000
7       -2.865680000      2.292743000      0.049926000
8       -3.075290000     -2.431298000     -0.607888000
46      -1.624523000      0.601803000     -0.715486000
6        3.842031000      3.562654000     -0.702319000
9        4.170397000      4.265244000     -1.791302000
9        3.828963000      4.414172000      0.334364000
9        4.876094000      2.716353000     -0.460589000
1        0.206961000      1.940304000     -3.122360000
1        2.205035000      3.353818000     -2.904098000
1        2.623311000      2.125485000      1.211066000
1        0.690725000      0.657767000      0.968846000
6        1.919404000     -3.682617000     -1.399386000
8        2.677216000     -3.380168000     -0.485552000
6        0.956837000     -2.699447000     -1.956821000
6        0.625048000     -1.566977000     -1.201573000
6        0.417621000     -2.866135000     -3.237266000
6       -0.230172000     -0.571508000     -1.697294000
6       -0.393460000     -1.869679000     -3.768905000
6       -0.681710000     -0.731911000     -3.028634000
1        1.047439000     -1.483574000     -0.194755000
1        0.656973000     -3.746060000     -3.831732000
1        0.778841000      0.924708000      3.920603000
1       -0.800477000     -1.978024000     -4.773617000
1       -1.299676000      0.045640000     -3.480456000
8        0.566744000      0.063456000      3.528127000
8        2.728963000      0.417686000      3.037552000
6        1.759482000     -0.354267000      2.921763000
8        1.664553000     -1.443857000      2.323464000
55       4.098263000     -0.805714000      0.535116000
55      -1.329675000     -1.956606000      1.878089000
6        1.959785000     -5.066425000     -1.990447000
1        2.595043000     -5.704727000     -1.369070000
1        0.956029000     -5.502555000     -2.068884000
1        2.380855000     -5.039460000     -3.004906000

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





















































