%chk=Break.chk
%nprocshared=12
%mem=22GB
#p opt=(modredundant) b97d3/gen pseudo=read nosymm

Scan

-1 1
 Al                -5.52268300    3.01842900    4.92660300
 O                 -4.01375700    2.81998100    3.92774000
 O                 -5.24189700    4.38879700    6.09223200
 N                 -6.29422300    4.34789200    3.34360400
 O                 -7.22959200    2.49245800    5.26725300
 O                 -5.34822500    0.03086500    2.80729300
 C                 -6.27984400    5.19005100    6.35665900
 C                 -6.99563100    5.83455900    5.30674400
 C                 -8.13343800    6.60544600    5.57426400
 C                 -8.56237200    6.75471400    6.89097600
 C                 -7.87060800    6.18722200    7.96012400
 C                 -6.73574000    5.42625300    7.67303000
 C                 -6.45319500    5.73716900    3.89936400
 H                 -8.69258100    7.06120100    4.75987700
 H                 -8.20868100    6.31110000    8.98513600
 C                 -8.38839500    3.10108600    5.06491000
 C                 -9.39672500    3.12710600    6.05559100
 C                -10.61843100    3.77751500    5.88052100
 C                -10.85066700    4.41418600    4.66125700
 C                 -9.89644800    4.42393200    3.64536500
 C                 -8.67421200    3.77516300    3.84918600
 H                -11.35607300    3.79598300    6.67781800
 H                -10.09239000    4.94740500    2.71068600
 C                 -7.59126300    3.81327100    2.81201900
 C                 -3.35473300    3.91224600    3.50275700
 C                 -2.08233200    4.26281800    3.99070300
 C                 -1.39089500    5.38321800    3.52675900
 C                 -2.01537800    6.18492200    2.57027100
 C                 -3.29752200    5.91403100    2.09419600
 C                 -3.96315500    4.77713000    2.56826000
 H                 -0.40075500    5.61969600    3.90565100
 H                 -3.76785100    6.56799600    1.36211100
 C                 -5.35827900    4.40993100    2.15914300
 C                 -5.99945500   -1.09916700    2.64791800
 C                 -7.41527000   -1.16869200    2.80465200
 C                 -8.15876100   -2.34175000    2.68580400
 C                 -7.48517500   -3.51650800    2.35546900
 C                 -6.11257500   -3.51935800    2.12957600
 C                 -5.37336700   -2.33605500    2.27654400
 H                 -1.76144000   -2.50419000    0.43829000
 H                 -9.23550200   -2.32668700    2.83123000
 H                 -5.60867700   -4.44181400    1.84297900
 H                 -5.14871000   -1.27358200    0.12304800
 Al                -3.60908600    0.44895400    2.21648300
 H                 -1.47490600   -1.69189900    2.00453100
 O                 -1.97877100    1.22537400    1.79137300
 N                 -3.34593800   -1.30402500    1.17871200
 O                 -4.42181100    1.38208100    0.77657200
 H                 -7.37470000    2.80422000    2.43401500
 C                 -1.16838200    0.87395500    0.81843200
 C                 -1.10066300   -0.46057000    0.30882300
 C                 -0.23067700   -0.79846200   -0.73525500
 C                  0.60508600    0.17379600   -1.27844700
 C                  0.59362200    1.48910800   -0.81339000
 C                 -0.28831000    1.81338200    0.21702700
 C                 -1.87668800   -1.55709500    0.99226900
 H                 -0.19965600   -1.81938800   -1.11379800
 H                  1.23990900    2.24830900   -1.24572800
 C                 -3.99705800    1.21344600   -0.46652500
 C                 -3.75274200    2.28419800   -1.36428000
 C                 -3.26532400    2.10991800   -2.66073500
 C                 -3.02660000    0.81126200   -3.10619600
 C                 -3.27378400   -0.29154100   -2.29347500
 C                 -3.75707700   -0.09344200   -0.99593700
 H                 -3.06384300    2.97055600   -3.29264400
 H                 -3.07304200   -1.29812300   -2.65723600
 C                 -4.08095500   -1.28066200   -0.13088300
 H                 -3.86684100   -2.22177600   -0.66438400
 H                 -5.44453100    6.17084200    3.88838600
 H                 -7.08191000    6.32305000    3.20776500
 H                 -7.90758800    4.43523500    1.95716200
 C                 -3.88417200   -2.40545300    2.05272000
 H                 -3.62374100   -3.37284200    1.59141400
 H                 -3.34229200   -2.31913100    3.00253800
 H                 -5.35793000    3.41749300    1.69188500
 H                 -5.76185800    5.13203800    1.43163100
 O                 -2.98396700   -0.18133000    3.86166700
 C                 -1.90490000   -0.31691500    4.57813100
 O                 -1.84652100   -0.34364100    5.80361400
 O                 -0.77705900   -0.53225500    3.79247200
 C                  0.47670700   -0.73686900    4.51014500
 C                  1.35500100   -1.45015000    3.47150900
 H                  0.85639300   -2.34843500    3.09363100
 C                  1.06724800    0.60008800    4.96570500
 H                  0.33796400    1.08329700    5.62430000
 H                  1.96384000    0.38451800    5.56855500
 O                 -4.93052200    1.40880000    5.84743900
 C                 -4.56310000    0.82641900    7.13918700
 C                 -5.20661500   -0.01012700    6.09874100
 H                 -3.47970200    0.77452100    7.24016600
 C                 -5.44173300    1.19694900    8.31510900
 C                 -6.63261500   -0.43784600    6.37339500
 H                 -4.86207100    1.71112100    9.09204700
 H                 -6.20094000    1.90554800    7.96696900
 C                 -6.14159800   -0.05987400    8.89588300
 H                 -6.95344600   -1.18668200    5.63777300
 H                 -7.29658800    0.42546800    6.26939300
 C                 -6.70723600   -1.02033600    7.80553300
 H                 -6.94836200    0.28195900    9.56054900
 H                 -6.14298100   -1.96641400    7.82469600
 H                 -7.75222700   -1.27938100    8.02934900
 C                  1.43227100    1.49908700    3.77594100
 H                  0.51765200    1.76171400    3.22771400
 H                  1.86217800    2.44332100    4.14295100
 C                  1.84716300   -0.54900000    2.34956400
 H                  0.95602300   -0.34346300    1.73742300
 H                  2.55394800   -1.08720100    1.70326200
 C                  2.41956600    0.78999100    2.83426600
 H                  2.63625400    1.41987800    1.95848200
 H                 -4.56979800   -0.61828800    5.46123300
 H                 -5.42905200   -0.60863300    9.53079300
 H                  0.27136900   -1.38507100    5.36968700
 H                  3.37514800    0.61308400    3.35559400
 Cl                 1.73256900   -0.27665600   -2.62336900
 Cl                -2.36616800    0.55834900   -4.77264800
 Cl                -4.03508000    3.97703000   -0.82463400
 Cl                -1.13088400    7.63606700    1.94273300
 Cl                -8.42431400   -5.05693300    2.18654600
 Cl                -5.83914200    4.69763200    9.05112200
 Cl                -9.07874700    2.32923900    7.63874200
 Cl               -12.42564300    5.26700900    4.40320400
 Cl               -10.06904200    7.69990000    7.22746400
 Cl                -1.35112100    3.26581800    5.28412000
 Cl                -8.32803500    0.33528700    3.15995800
 Cl                -0.32135300    3.50716800    0.80718600
 I                  3.11394700   -2.39543400    4.56874200

B 44 2 S 6 0.157

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


