%chk=Al-ephx-ts2b-1_opt2.chk
%nprocshared=8
%mem=62GB
#p opt=(TS,CalcFC,noeigentest) freq=noraman b3lyp/gen pseudo=read nosymm IOP(1/8=10) scrf=(smd,solvent=1-Hexanol)

Al-ephx-ts2b-1_opt

-1 1
 N                  1.61297500   12.03853200    0.12009400
 O                  3.47274400   10.04247700    0.29756800
 O                  0.72860900    9.38619500    0.83787700
 O                  1.21599200   11.40425700    2.83749000
 Cl                 5.76914100    8.46656700   -0.78190200
 Cl                 6.93531400   13.13169800   -3.39151200
 Cl                -1.53550600    7.47524500    1.11139600
 Cl                -3.55307200   10.21807500   -3.17640400
 Cl                 1.55987400   12.24750700    5.71819500
 Cl                 0.68347200   17.24788100    3.67008100
 C                  2.85416100   12.84371300   -0.09928200
 H                  3.17683000   13.19098600    0.88669600
 H                  2.59773100   13.73630800   -0.68714200
 C                  3.98534300   12.11267800   -0.78343700
 C                  4.24121400   10.74877000   -0.48145200
 C                  5.36970100   10.17797200   -1.11670400
 C                  6.19185500   10.87688400   -1.98477200
 H                  7.04286900   10.39144400   -2.44086200
 C                  5.89030500   12.20390300   -2.25154700
 C                  4.79922200   12.82225900   -1.66668500
 H                  4.58118400   13.85930400   -1.89258200
 C                  1.15707800   11.41822900   -1.16482900
 H                  1.97026200   10.78501800   -1.51742200
 H                  1.01044700   12.21364300   -1.90796200
 C                 -0.10401700   10.59518500   -1.05397100
 C                 -0.19642900    9.58151400   -0.06225700
 C                 -1.35975200    8.77935000   -0.09844400
 C                 -2.37336800    8.95159700   -1.02729400
 H                 -3.24431600    8.31198400   -1.00980400
 C                 -2.24147800    9.96450500   -1.96504500
 C                 -1.12552700   10.78355900   -1.98541200
 H                 -1.04154300   11.56359000   -2.73248100
 C                  0.53020600   12.93770100    0.62264300
 H                 -0.36879500   12.32243300    0.70211800
 H                  0.33623900   13.71247700   -0.13191300
 C                  0.80992500   13.56853100    1.95617600
 C                  1.09852000   12.69092400    3.03065900
 C                  1.22397200   13.28782100    4.30334600
 C                  1.09981100   14.65346300    4.51137900
 H                  1.21293400   15.06568700    5.50404200
 C                  0.83747000   15.46865500    3.42045600
 C                  0.69105800   14.94324000    2.14679500
 H                  0.47007500   15.59620400    1.31100300
 Al                 2.10542200   10.40263300    1.52137800
 C                  2.17579800    8.01976000    3.39705600
 C                  1.81154100    8.44906700    4.81885800
 C                  3.13287200    6.82964100    3.30884600
 H                  1.25606600    7.79719400    2.84740800
 H                  1.22148300    9.35940900    4.80549800
 H                  2.68042000    8.55759400    5.46051100
 I                  0.52025900    6.98690400    5.87928600
 H                  4.09088200    7.12835600    3.74708800
 H                  2.73663700    6.01253000    3.92112400
 O                  2.75734600    9.16534500    2.76839300
 C                  4.11054700   10.20012500    3.40632400
 O                  3.94529700   11.16837200    2.70156100
 O                  4.71696400    9.66085600    4.26104700
 C                  3.33418700    6.34443400    1.86983200
 H                  2.36566500    6.02725600    1.46135100
 H                  3.67039000    7.18151300    1.25168700
 C                  4.33356200    5.18809200    1.75701400
 H                  5.31356400    5.52430100    2.11723900
 H                  4.02714800    4.37168400    2.42438500
 C                  4.47253800    4.65133600    0.32882700
 H                  4.79032400    5.44145900   -0.35735200
 H                  5.20585000    3.84029100    0.27199000
 H                  3.51694100    4.26289400   -0.03876000
   
C,H,O,N 0
6-311G**
****
Al     0 
S   2   1.00
      0.9615000             -0.5021546        
      0.1819000              1.2342547        
S   1   1.00
      0.0657000              1.0000000        
P   2   1.00
      1.9280000             -0.0712584        
      0.2013000              1.0162966        
P   1   1.00
      0.0580000              1.0000000        
****
Cl     0 
S   2   1.00
      2.2310000             -0.4900589        
      0.4720000              1.2542684        
S   1   1.00
      0.1631000              1.0000000        
P   2   1.00
      6.2960000             -0.0635641        
      0.6333000              1.0141355        
P   1   1.00
      0.1819000              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        
****

AL     0
AL-ECP     2     10
d   potential
  5
1    304.7291926            -10.0000000        
2     61.5299768            -63.8079837        
2     13.9259006            -22.8972174        
2      4.1463626             -8.0063232        
2      1.3715443             -0.8829345        
s-d potential
  5
0    467.8437756              3.0000000        
1     79.3992216             50.9705682        
2     25.4035967            143.8716460        
2      6.9954696             48.0055753        
2      1.7860129             14.0114180        
p-d potential
  6
0    776.2717190              5.0000000        
1    118.4992254             93.0595424        
2     34.4107276            266.7686329        
2      8.7859563             70.0725805        
2      2.3406228             17.2290839        
2      0.7398386              0.7105331        
CL     0
CL-ECP     2     10
d   potential
  5
1     94.8130000            -10.0000000        
2    165.6440000             66.2729170        
2     30.8317000            -28.9685950        
2     10.5841000            -12.8663370        
2      3.7704000             -1.7102170        
s-d potential
  5
0    128.8391000              3.0000000        
1    120.3786000             12.8528510        
2     63.5622000            275.6723980        
2     18.0695000            115.6777120        
2      3.8142000             35.0606090        
p-d potential
  6
0    216.5263000              5.0000000        
1     46.5723000              7.4794860        
2    147.4685000            613.0320000        
2     48.9869000            280.8006850        
2     13.2096000            107.8788240        
2      3.1831000             15.3439560        
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    

