%chk=Chelate.chk
%nprocshared=12
%mem=22GB
#p opt freq=noraman b97d3/gen pseudo=read nosymm

Chelate

-1 1
 Al                -6.58326200    2.42438800    4.25241500
 O                 -4.96801200    2.24553700    3.02093300
 O                 -5.88764100    3.39179700    5.66698100
 N                 -7.48270600    3.74845800    3.15416500
 O                 -8.10630600    1.88165000    5.21901700
 O                 -6.26396300    1.82049400    0.89790000
 C                 -6.12347400    4.68116600    5.73580300
 C                 -7.09081400    5.42040100    5.00054800
 C                 -7.17538500    6.81149100    5.16679600
 C                 -6.34018000    7.46230300    6.06600700
 C                 -5.39226600    6.76905900    6.83261000
 C                 -5.29769700    5.39987300    6.66447100
 C                 -8.09636000    4.77002000    4.09737100
 H                 -7.90387400    7.38553900    4.59322200
 H                 -4.74550200    7.29815100    7.53367200
 C                 -9.24177300    1.76067300    4.59616600
 C                -10.27526000    1.07356200    5.31791800
 C                -11.55967000    0.93828200    4.82635400
 C                -11.84513300    1.50687100    3.57708000
 C                -10.87899100    2.17632700    2.83282600
 C                 -9.57342300    2.31412700    3.32379700
 H                -12.32822700    0.40792900    5.38883400
 H                -11.14140600    2.59087300    1.85743600
 C                 -8.57178400    2.98008800    2.42332900
 C                 -4.45398700    3.49994400    3.18330000
 C                 -3.25274600    3.65682000    3.91577300
 C                 -2.70345300    4.91770100    4.10197100
 C                 -3.40308400    6.01809700    3.58067900
 C                 -4.62826300    5.89988500    2.93129000
 C                 -5.18580900    4.62279700    2.74834200
 H                 -1.76483700    5.04930300    4.64109500
 H                 -5.15514100    6.78613500    2.58106100
 C                 -6.54836700    4.42334200    2.15198200
 C                 -6.74231200    0.93012200    0.06912700
 C                 -7.73739900    1.35341100   -0.86703200
 C                 -8.35378700    0.47329900   -1.74048900
 C                 -7.97991500   -0.87555500   -1.68808800
 C                 -7.02027400   -1.34320700   -0.79183900
 C                 -6.39882000   -0.45499200    0.09004400
 H                 -3.01074700   -1.79201000    2.02154000
 H                 -9.10545800    0.81804000   -2.45170200
 H                 -6.76516200   -2.40356700   -0.77524200
 H                 -4.34533300   -0.55591100   -1.14084400
 Al                -4.41439700    1.66543300    1.26588200
 H                 -3.58796400   -0.49000100    3.08166500
 O                 -2.71297800    2.25361700    1.76562000
 N                 -4.08686800   -0.21844700    0.98263200
 O                 -4.23170000    2.45531100   -0.40832700
 H                 -8.07470600    2.18499600    1.79183900
 C                 -1.71421500    1.41810800    1.85029700
 C                 -1.80667200    0.00352600    1.97642900
 C                 -0.63767800   -0.76615800    2.05768000
 C                  0.60611100   -0.14864000    2.02034400
 C                  0.74531900    1.24298600    1.89485300
 C                 -0.40345200    2.00490800    1.80765500
 C                 -3.13229000   -0.68560300    2.07005400
 H                 -0.70312100   -1.84967300    2.15800600
 H                  1.73307300    1.70351300    1.86013900
 C                 -3.11148600    2.04841500   -0.97145100
 C                 -2.34084500    3.01486100   -1.68844800
 C                 -1.13561900    2.69214600   -2.28638200
 C                 -0.68427600    1.36806400   -2.18060200
 C                 -1.41356400    0.38468400   -1.52074000
 C                 -2.64972100    0.70076600   -0.93856300
 H                 -0.54698300    3.44340300   -2.81294000
 H                 -1.02281200   -0.63178400   -1.46012100
 C                 -3.50187500   -0.42172600   -0.41318500
 H                 -2.92639300   -1.37597600   -0.42445600
 H                 -8.64955000    5.53530900    3.50528100
 H                 -8.87418500    4.27331700    4.73730200
 H                 -9.08863400    3.65258900    1.70003300
 C                 -5.41060600   -0.96331500    1.09670200
 H                 -5.24683900   -2.05832500    0.98985400
 H                 -5.83550000   -0.82750500    2.13272000
 H                 -6.47443200    3.78423300    1.22171100
 H                 -6.98454500    5.38769800    1.81329700
 O                 -5.10350800    1.09047200    5.25359100
 C                 -5.06900100    0.95005600    6.70454400
 C                 -4.00962700   -0.11075600    7.02719300
 H                 -4.73924900    1.99101700    6.97093100
 C                 -4.59237500   -1.44878700    7.42615600
 H                 -3.79407300   -2.17650400    7.66536700
 H                 -5.10599000   -1.86060100    6.51860700
 C                 -6.45917900    0.62453600    7.25136000
 H                 -7.07293900    1.55238600    7.29844700
 H                 -7.02284300   -0.02778700    6.55205900
 C                 -5.59494200   -1.36631500    8.58712800
 C                 -6.36825400   -0.03707200    8.62709300
 H                 -5.06138500   -1.50282000    9.54794800
 H                 -6.30496600   -2.21033300    8.50526800
 H                 -7.38754500   -0.20617000    9.02127800
 Cl                -6.47064500    9.17653700    6.25314500
 Cl                -4.15228600    4.51560300    7.58296300
 Cl               -13.44940200    1.36483500    2.94662900
 Cl                -9.86892100    0.40154500    6.84481400
 Cl                 2.03484400   -1.11977000    2.12659300
 Cl                -0.29186500    3.70540900    1.62547800
 Cl                -2.94242200    4.61751400   -1.77371900
 Cl                 0.83038400    0.95002600   -2.90538400
 Cl                -2.72461300    7.59552800    3.79509500
 Cl                -2.54659000    2.25626900    4.59522900
 Cl                -8.73498900   -1.99134500   -2.77082500
 Cl                -8.15471800    3.02074800   -0.90612700
 H                 -5.87688900    0.65865600    9.33749800
 H                 -3.30820200   -0.20995500    6.16781300
 I                 -2.68789500    0.65664900    8.62709300
 C                 -5.66049900    0.05558900    4.41099000
 O                 -6.53368000    0.60918500    3.63793500
 O                 -5.23142400   -1.08171900    4.41514500

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


