%chk=Al-ephx-ts3b-1_opt.chk
%nprocshared=8
%mem=28GB
#p opt=(TS,CalcFC,noeigentest) freq=noraman wb97xd/gen pseudo=read nosymm

Al-ephx-ts3b-1_opt

-1 1
 N                  1.48706600   11.27797600   -0.31778100
 O                  4.07824500   10.13513600   -0.36129400
 O                  1.46938400    8.53568900   -0.52639200
 O                  2.40447500   10.42095600    2.04846100
 Cl                 6.64523700    9.87996500   -1.76221200
 Cl                 5.73067000   15.06145600   -3.14545100
 Cl                -0.00182500    6.04197200   -1.07357700
 Cl                -2.93248300    9.22111000   -4.37416200
 Cl                 2.46553300   10.02610900    4.96369700
 Cl                -2.39654700   12.46302400    4.78165900
 C                  2.35629800   12.45783200   -0.11656400
 H                  2.58886400   12.50216900    0.94923400
 H                  1.79455000   13.36636600   -0.37807900
 C                  3.63397100   12.42054000   -0.91662100
 C                  4.42357900   11.24898700   -0.94878100
 C                  5.62312500   11.31878200   -1.68140800
 C                  6.03704900   12.45988800   -2.34281400
 H                  6.96888200   12.46491600   -2.89121300
 C                  5.22838300   13.57992700   -2.28834400
 C                  4.03688200   13.56776500   -1.59103600
 H                  3.41688200   14.45622400   -1.56720400
 C                  1.20417600   11.09370000   -1.75781800
 H                  2.16134900   10.92804500   -2.25863200
 H                  0.77798600   12.01965000   -2.17139100
 C                  0.28366700    9.93970800   -2.04256800
 C                  0.53085300    8.70102700   -1.41609100
 C                 -0.30709800    7.63241000   -1.78059700
 C                 -1.35120300    7.76878400   -2.67616300
 H                 -1.97793900    6.92183900   -2.91886100
 C                 -1.57373700    9.01136900   -3.24073200
 C                 -0.76853300   10.09192500   -2.93682600
 H                 -0.95764100   11.05506100   -3.39580000
 C                  0.21228400   11.45714700    0.40432400
 H                 -0.44247400   10.63633600    0.10353100
 H                 -0.26931200   12.38301500    0.05192900
 C                  0.26640500   11.46250600    1.91404400
 C                  1.32497300   10.87244100    2.62979400
 C                  1.17529800   10.78900900    4.02651200
 C                  0.06016800   11.25471700    4.69478300
 H                 -0.01936100   11.15323400    5.76813700
 C                 -0.94748400   11.84290700    3.94985200
 C                 -0.85361100   11.95302900    2.57864500
 H                 -1.66541500   12.40124200    2.01698900
 Al                 2.62049300    9.51573000    0.48967400
 C                  0.60596700    7.16174100    3.33613100
 C                  1.33565900    5.94133600    3.89258700
 C                 -0.64396100    6.85483200    2.52277900
 H                  0.36640100    7.83222200    4.16177400
 H                  2.15179200    6.08190100    4.57765300
 H                  1.19030800    4.96715900    3.46262300
 I                 -0.19302300    5.36997700    5.83572200
 H                 -0.39280800    6.12426100    1.74701100
 H                 -1.38322600    6.39877200    3.18597400
 O                  1.49287600    7.92579800    2.50551300
 C                  2.58072600    7.26963000    2.06175400
 O                  3.29830100    7.94075800    1.25893400
 O                  2.76472400    6.12839500    2.47792500
 C                 -1.20923100    8.11708900    1.87432800
 H                 -1.33606400    8.89874200    2.63584400
 H                 -0.47309900    8.49827800    1.16149100
 C                 -2.53304100    7.89569900    1.15013300
 H                 -3.29803000    7.58728400    1.87204200
 H                 -2.42189200    7.06859000    0.43977500
 C                 -2.99448200    9.14595100    0.40507500
 H                 -3.96995000    9.00239000   -0.06741800
 H                 -3.07087500    9.99886300    1.08837600
 H                 -2.28523800    9.40744500   -0.38663200
   
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    

