%chk=Al-ephx-int1-b_opt.chk
%nprocshared=8
%mem=22GB
#p opt freq=noraman b3lyp/gen pseudo=read nosymm scrf=(solvent=1-Hexanol)

Al-ephx-int1-b_opt

-1 1
N                  1.53405800   12.01701100    0.13946800
O                  3.53177000   10.15654700    0.77341400
O                  0.48179500    9.60463500    1.14732200
O                  1.86570400   11.81228900    2.91658700
Cl                 5.67814000    8.32297400   -0.18637800
Cl                 6.44777300   12.21706500   -3.95564700
Cl                -1.96772500    8.01059100    1.76551300
Cl                -3.88245400   10.34890000   -2.79489200
Cl                 2.76148200   13.09420600    5.45124100
Cl                 0.82183000   17.64146500    3.10074300
C                  2.78612600   12.73947300   -0.20867500
H                  3.17368500   13.17001900    0.71833300
H                  2.55000700   13.58094400   -0.87792500
C                  3.84661300   11.88121000   -0.84923500
C                  4.16660900   10.63052600   -0.26496500
C                  5.21940900    9.90813100   -0.87079400
C                  5.91746000   10.37068800   -1.97544800
H                  6.71492400    9.78017800   -2.40346300
C                  5.56100900   11.59817400   -2.51275600
C                  4.53554900   12.35149300   -1.96698800
H                  4.27314500   13.30692100   -2.40499200
C                  0.99266300   11.33730700   -1.06690800
H                  1.74095500   10.60644500   -1.38289200
H                  0.88899800   12.06619700   -1.88510400
C                 -0.32631100   10.64356400   -0.84825300
C                 -0.46900900    9.77965400    0.26565800
C                 -1.70707500    9.10900700    0.38083000
C                 -2.74017900    9.26372500   -0.53088200
H                 -3.66892000    8.72714300   -0.39899200
C                 -2.55052700   10.12416800   -1.60100600
C                 -1.36273400   10.81642100   -1.76495900
H                 -1.23732900   11.48594500   -2.60721600
C                  0.53184900   12.97720200    0.67175400
H                 -0.35014300   12.39486500    0.95013600
H                  0.22257100   13.66653800   -0.12874800
C                  1.00260300   13.77387100    1.86084900
C                  1.62218400   13.09416500    2.93917800
C                  1.97350300   13.88357300    4.05811100
C                  1.73605600   15.24787000    4.12427300
H                  2.02330700   15.80923400    5.00204700
C                  1.13205000   15.86572600    3.03969600
C                  0.76961700   15.14806600    1.91264100
H                  0.30023700   15.65197300    1.07637100
Al                 2.01946200   10.38178900    1.79342500
O                  2.42867300    9.19458100    3.06834700
C                  2.85526700    7.86980900    2.94292600
C                  1.61930400    7.04861500    3.31700100
C                  4.05339700    7.63110500    3.85976400
H                  3.14539300    7.62303800    1.91129100
H                  0.78084600    7.28508200    2.67156500
H                  1.35471600    7.16962800    4.36443200
I                  1.85501900    4.82718900    3.06893300
H                  3.78342700    7.89105900    4.88794800
H                  4.39446700    6.59314900    3.82957400
C                  5.20726535    8.55082118    3.41895794
H                  5.37428777    8.43499175    2.36844042
H                  4.95256370    9.56850694    3.62953515
C                  6.48732578    8.17253811    4.18703814
H                  6.81016396    7.19834996    3.88432876
H                  6.28542391    8.17086649    5.23781539
C                  7.59332779    9.19876365    3.87845964
H                  8.37067749    9.11589685    4.60904882
H                  7.99612511    9.00741573    2.90581361
H                  7.18163637   10.18600495    3.90611464
  
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    

