%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        4.996357000      1.493657481     -0.030653000
1        5.742329000      0.701107481     -0.010765000
6        5.348997000      2.816503481     -0.053923519
1        6.400047000      3.104929481     -0.040399519
6        3.616826000      1.100809000     -0.099682481
6        4.357339000      3.806915481     -0.131848519
1        4.633084000      4.853445481     -0.219481519
6        3.034510000      3.398023000     -0.109572000
6        1.917055000      4.361262000     -0.244046000
6        2.106664000      5.744280000     -0.296050000
1        3.101513000      6.167445000     -0.189078000
6        1.016799000      6.581109000     -0.477954000
1        1.158833000      7.659361000     -0.520667000
6       -0.251594000      6.026316000     -0.601888000
1       -1.134543000      6.643357000     -0.747545000
6       -0.370396000      4.647561000     -0.518937000
1       -1.342788000      4.158960000     -0.584369000
6       -1.429384000      1.527163000      0.464964000
6       -2.136016000      1.681018000     -0.747029000
6       -3.519828000      1.551779000     -0.822202000
6       -4.252722000      1.262694000      0.331040000
6       -3.587221000      1.107266000      1.547112000
6       -2.201024000      1.231562000      1.602459000
7        2.676371000      2.095785000     -0.019272000
7        0.676513000      3.835865000     -0.348151000
8        3.270673000     -0.100841519     -0.242011962
46       0.575975000      1.746093000      0.354001000
6       -5.720100000      1.045178000      0.215435000
9       -6.344651000      1.044856000      1.396705000
9       -6.317050000      1.964543000     -0.556178000
9       -5.999165000     -0.150788000     -0.362921000
1       -1.705104000      1.080463000      2.562104000
1       -4.153632000      0.886603000      2.451223000
1       -4.035847000      1.678715000     -1.775619000
1       -1.586138000      1.910477000     -1.662887000
6       -0.272425000     -3.618167000      0.818250076
8       -0.040918000     -3.612354519     -0.450654405
6       -0.946709000     -4.586953481      1.521099595
1       -1.276380000     -5.496410000      1.016780115
1        0.170639924     -3.409461465     -2.887223161
1       -1.137918000     -4.497948481      2.589324595
6        0.189390000     -2.384520481      1.569466557
6        0.262934000     -1.192946000      0.840742038
6        0.579500000     -2.356876962      2.914521557
6        0.647098000      0.029295000      1.393254000
6        1.017533519     -1.159997962      3.479072038
6        1.044466000      0.023597038      2.737283000
1        0.014492000     -1.238492038     -0.213117481
1        0.552053000     -3.271528443      3.509780076
1        2.197832405     -0.560935634     -1.577701771
1        1.339913519     -1.146432924      4.523674519
1        1.375988000      0.947093038      3.218592481
8        2.152587924     -1.327071557     -2.221217847
8       -0.101289557     -1.141332000     -2.429539115
6        0.942534481     -1.751974443     -2.524199634
8        1.047092076     -2.995318771     -3.013679016
55      -2.716374481     -2.032857519     -0.742678000
55       3.055667000     -3.215607519      0.067848519

B 37 40 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





















































