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

opt freq

0 1
6        2.387211000      4.102162000      0.122060000
1        1.956309000      5.079946000      0.332258000
6        3.738047000      3.929508000     -0.047251000
1        4.407534000      4.788874000      0.004054000
6        1.501586000      2.976545000      0.088323000
6        4.261477000      2.649623000     -0.291484000
1        5.323497000      2.489155000     -0.460477000
6        3.363863000      1.596375000     -0.381695000
6        3.841673000      0.242984000     -0.762389000
6        5.040305000     -0.265946000     -0.255328000
1        5.618257000      0.315419000      0.461566000
6        5.459153000     -1.527038000     -0.658646000
1        6.383707000     -1.949617000     -0.268140000
6        4.677404000     -2.241063000     -1.559508000
1        4.967756000     -3.230992000     -1.904842000
6        3.498174000     -1.652847000     -2.007632000
1        2.852527000     -2.183032000     -2.711485000
7        2.037164000      1.749371000     -0.227443000
7        3.080142000     -0.450436000     -1.624269000
8        0.276516000      3.066347000      0.346518000
46       0.690557000      0.072623000      0.148675000
55      -2.496382000      2.225632000      0.298198000
6       -0.708299000     -1.353750000      0.272911000
6       -1.721076000     -1.204309000      1.251239000
6       -3.053702000     -1.201509000      0.870696000
6       -3.407397000     -1.353939000     -0.478430000
6       -2.418916000     -1.555509000     -1.439551000
6       -1.081914000     -1.607736000     -1.063829000
6       -4.841143000     -1.186457000     -0.849696000
9       -5.248168000      0.093910000     -0.646256000
9       -5.086026000     -1.456526000     -2.129834000
9       -5.658141000     -1.944560000     -0.108809000
1       -0.310807000     -1.814766000     -1.807117000
1       -2.687783000     -1.676806000     -2.487249000
1       -3.837804000     -1.069473000      1.618828000
1       -1.448427000     -1.081307000      2.298631000
53       1.226220000     -2.478474000      1.150552000

B 21 37 B
B 21 23 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
****
I     0
S    2   1.00
      0.7242000             -2.9731048
      0.4653000              3.4827643
S    1   1.00
      0.1336000              1.0000000
P    2   1.00
      1.2900000             -0.2092377
      0.3180000              1.1035347
P    1   1.00
      0.1053000              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
I     0
I-ECP     3     46
f potential
  5
0      1.0715702             -0.0747621
1     44.1936028            -30.0811224
2     12.9367609            -75.3722721
2      3.1956412            -22.0563758
2      0.8589806             -1.6979585
s-f potential
  5
0    127.9202670              2.9380036
1     78.6211465             41.2471267
2     36.5146237            287.8680095
2      9.9065681            114.3758506
2      1.9420086             37.6547714
p-f potential
  5
0     13.0035304              2.2222630
1     76.0331404             39.4090831
2     24.1961684            177.4075002
2      6.4053433             77.9889462
2      1.5851786             25.7547641
d-f potential
  5
0     40.4278108              7.0524360
1     28.9084375             33.3041635
2     15.6268936            186.9453875
2      4.1442856             71.9688361
2      0.9377235              9.3630657





















































