%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       -4.268818580     -0.407800840      0.111227420
1       -5.010875580     -0.643635679     -0.648454160
6       -4.623210580     -0.034293160      1.380447000
1       -5.674023580      0.022707259      1.667321000
6       -2.883232580     -0.482347840     -0.280705580
6       -3.629124580      0.300769519      2.315417580
1       -3.902821580      0.616512198      3.313564741
6       -2.301780580      0.230177679      1.912334580
6       -1.211130160      0.645820778      2.836984741
6       -1.469517580      1.316264580      4.033942840
1       -2.483854000      1.577089543      4.320933618
6       -0.413182160      1.687760679      4.852221580
1       -0.606691580      2.215385321      5.786632679
6        0.889274679      1.391177556      4.457606222
1        1.747455679      1.671091235      5.057595963
6        1.066603679      0.743360334      3.244242123
1        2.068241099      0.511818532      2.870931604
7       -1.928533580     -0.209647420      0.688135420
7        0.051426259      0.373832655      2.460382382
8       -2.546857000     -0.828184679     -1.430451160
46       0.274829420     -0.255082358      0.303713938
6        4.994628420      0.438417062      0.325854938
6        4.156527580      1.269550062     -0.419472222
6        2.786308580      1.034011222     -0.456618802
6        2.238158840     -0.039645618      0.259472198
6        3.083451259     -0.871650618      0.996770358
6        4.455952259     -0.632121778      1.035634519
1        4.581251741      2.110633481     -0.969268222
1        2.117164741      1.701805802     -0.995415963
1        2.676221099     -1.722289618      1.538736358
1        5.109813099     -1.283012358      1.614164099
6        6.455190420      0.736507901      0.338315099
9        6.715131000      1.953437901      0.842877679
9        6.978049580      0.739145321     -0.901764321
9        7.159956259     -0.143762679      1.055340259
53       0.829999420     -2.502607481     -1.337855099
55      -2.094457160     -3.489540840      0.925783741
6       -0.379338160      2.950663519      0.067126222
8       -0.086206580      1.940104099     -0.704174358
6        0.374067938      3.416236037      1.107237123
1        0.044771358      4.234711037      1.741288123
1        1.327133618      2.945330136      1.344942604
6       -1.680532840      3.635673840     -0.237960840
6       -1.914811099      4.988150420      0.024328160
6       -2.712123259      2.899707580     -0.838867160
6       -3.139440358      5.579086160     -0.277187160
6       -3.939002099      3.477799901     -1.128610481
6       -4.162187358      4.826068901     -0.849607481
1       -1.114103099      5.593414679      0.449555481
1       -2.523358000      1.847605580     -1.058566160
1       -3.293417198      6.639364160     -0.069308160
1       -4.731836099      2.872379062     -1.568452222
1       -5.126031618      5.286043642     -1.081785222
55      -0.552779679      0.596121420     -3.275661000

B 21 39 B
B 21 36 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





















































