%chk=Poly-isom.chk
%nprocshared=12
%mem=22GB
#p opt=modredundant  b97d3/gen nosymm pseudo=read iop(1/8=10) 

Poly-isom

-1 1
 Al                -5.47583300    3.00354100    4.72866400
 O                 -3.99768700    2.64971700    3.54518200
 O                 -5.18057600    4.56304100    5.64061000
 N                 -6.19230600    4.33120000    2.97241300
 O                 -7.25587700    2.65627900    4.98519300
 O                 -5.30526600    0.29056300    2.94437900
 C                 -6.27639800    5.27966900    5.90088300
 C                 -7.02696600    5.86171000    4.84126400
 C                 -8.21218900    6.56442100    5.08778400
 C                 -8.66435900    6.68857200    6.39929900
 C                 -7.96455400    6.14914500    7.47823800
 C                 -6.78078200    5.45934800    7.20903500
 C                 -6.46881200    5.73286300    3.44668500
 H                 -8.79404200    6.97319700    4.26425000
 H                 -8.33780600    6.23278400    8.49504500
 C                 -8.40148700    3.18703200    4.62050600
 C                 -9.50481500    3.25225800    5.50339800
 C                -10.71558800    3.85445600    5.16495800
 C                -10.84058400    4.38910300    3.88216200
 C                 -9.79854200    4.33473000    2.95693900
 C                 -8.58966000    3.73363600    3.32326200
 H                -11.52479900    3.91909700    5.88660700
 H                 -9.91839400    4.77026100    1.96582400
 C                 -7.41636200    3.69444500    2.38760700
 C                 -3.28792800    3.81033400    3.31242000
 C                 -2.14334300    4.15448700    4.04470000
 C                 -1.47795700    5.36494800    3.83211800
 C                 -2.00202600    6.23938500    2.88178300
 C                 -3.17540000    5.96508400    2.18101700
 C                 -3.82806100    4.74861200    2.41559900
 H                 -0.58002000    5.60707000    4.39278400
 H                 -3.58595600    6.68669100    1.47738200
 C                 -5.18499900    4.42474700    1.85971200
 C                 -5.69074300   -0.91994500    3.23289600
 C                 -7.03684400   -1.18812900    3.67025600
 C                 -7.50532600   -2.43788000    4.07199600
 C                 -6.62518800   -3.51418000    4.00201600
 C                 -5.34863500   -3.36342900    3.45706800
 C                 -4.88544300   -2.10596300    3.05532700
 H                 -1.77294700   -1.99983200    0.37681600
 H                 -8.52871500   -2.55746700    4.41685300
 H                 -4.71047500   -4.23788000    3.33144000
 H                 -5.24048200   -0.95904900    0.77074100
 Al                -3.52263500    0.94963700    2.54243700
 H                 -1.26886200   -1.26685000    1.92413100
 O                 -1.80571800    1.55763200    2.10235200
 N                 -3.26752100   -0.95446800    1.47711000
 O                 -4.20349100    1.67612900    0.90510700
 H                 -7.13652200    2.65674500    2.15118200
 C                 -1.17747900    1.34134500    0.96830900
 C                 -1.23617700    0.08164100    0.29402600
 C                 -0.61336000   -0.11611300   -0.94434100
 C                  0.11251300    0.92237600   -1.52117500
 C                  0.26271300    2.15133000   -0.88114300
 C                 -0.36988600    2.33184900    0.34845000
 C                 -1.84744200   -1.09697300    1.00821200
 H                 -0.70076600   -1.07333000   -1.45537400
 H                  0.83998900    2.95669200   -1.32702400
 C                 -3.97037900    1.31129700   -0.33777500
 C                 -3.64579100    2.23134700   -1.37077100
 C                 -3.40183200    1.85393500   -2.69179300
 C                 -3.48934800    0.50152100   -3.01809400
 C                 -3.77998600   -0.46025400   -2.05335100
 C                 -4.00779900   -0.05838200   -0.73434700
 H                 -3.13291200    2.59827400   -3.43633800
 H                 -3.80163400   -1.51675900   -2.31832300
 C                 -4.23961700   -1.07690200    0.33946600
 H                 -4.16368900   -2.09627900   -0.07838900
 H                 -5.49804000    6.24435600    3.42567300
 H                 -7.13069700    6.23103600    2.71787000
 H                 -7.67333400    4.20259000    1.44133900
 C                 -3.51422400   -2.08182500    2.41548700
 H                 -3.37478600   -3.02893300    1.86032500
 H                 -2.73816300   -2.04130900    3.18379300
 H                 -5.15168100    3.45567400    1.35359400
 H                 -5.51281000    5.18969800    1.13680300
 O                 -2.92988300    0.05546600    4.10397100
 C                 -1.88963200   -0.28677700    4.79573200
 O                 -1.88397200   -0.61651100    5.98153500
 O                 -0.74884900   -0.35379900    4.00410700
 C                  0.50631700   -0.66441500    4.66623900
 C                  1.31299100   -1.34046200    3.54906500
 H                  0.77074100   -2.20545500    3.15409900
 C                  1.15834100    0.62526000    5.17402900
 H                  0.47251500    1.09106100    5.89278200
 H                  2.07336200    0.35260800    5.72302600
 O                 -4.97831300    1.68997900    5.84472600
 C                 -5.14637400   -0.63866900    6.01171300
 C                 -5.75640000    0.65958100    6.28071100
 H                 -4.26557600   -0.61417400    5.36624800
 C                 -5.41174000   -1.85838200    6.77342200
 C                 -6.05912400    0.70948000    7.83287500
 H                 -5.54910500   -2.68513400    6.04811300
 H                 -4.42032100   -2.10089400    7.21218000
 C                 -6.53780300   -1.83199800    7.82891100
 H                 -6.49092100    1.69963900    8.01241200
 H                 -5.10501400    0.64561100    8.37529900
 C                 -7.03603700   -0.40700600    8.20290100
 H                 -6.17071800   -2.35254400    8.72562000
 H                 -7.98920700   -0.20477000    7.69171700
 H                 -7.24897900   -0.36495200    9.28206100
 C                  1.49364700    1.58258200    4.01942100
 H                  0.56169100    1.90492900    3.53738000
 H                  1.97826400    2.48771100    4.41643400
 C                  1.76275700   -0.38774900    2.45019700
 H                  0.84631600   -0.11931000    1.89956900
 H                  2.41890600   -0.90493700    1.73637100
 C                  2.40216700    0.90345400    2.98087400
 H                  2.58472100    1.58258600    2.13467300
 H                 -6.78594400    0.67140900    5.84214100
 H                 -7.38415200   -2.42818500    7.45846000
 H                  0.29991200   -1.35748600    5.48973500
 H                  3.38102400    0.66717800    3.43056100
 Cl                 0.88202200    0.67539400   -3.14410100
 Cl                -3.18288200   -0.01698900   -4.72694000
 Cl                -3.45692500    3.97551300   -0.96489500
 Cl                -1.13725000    7.79840700    2.56908700
 Cl                -7.17263700   -5.14490700    4.55993500
 Cl                -5.89904000    4.71621000    8.59045900
 Cl                -9.32194000    2.57045000    7.16137900
 Cl               -12.39708600    5.19134500    3.41625400
 Cl               -10.23102300    7.54558000    6.71608900
 Cl                -1.55112300    3.07089700    5.32958300
 Cl                -8.23961200    0.12932800    3.61025700
 Cl                -0.15355300    3.91217900    1.17146500
 I                  3.10649600   -2.38661800    4.49005300

B 79 88 S 6 -0.24300

C,H,O,N 0
6-31G*
****
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


