%chk=TS-chelate.chk
%nprocshared=12
%mem=22GB
#p opt=(ts,calcfc,noeigentest,notrustupdate) iop(1/8=1) freq=noraman b97d3/gen nosymm pseudo=read

Scan

-1 1
 Al                -5.57737800    2.26077000    4.14251200
 O                 -4.17227900    2.88592700    3.02905400
 O                 -5.10786000    3.50603200    5.46004300
 N                 -6.57561300    4.08164200    2.96826100
 O                 -7.31645500    1.98456300    4.80421900
 O                 -5.52617600    0.81057300    2.55098500
 C                 -5.98929400    4.28149300    6.06760200
 C                 -6.93293800    5.06126600    5.33584400
 C                 -7.95683400    5.75789800    5.98285400
 C                 -8.02669900    5.73796700    7.37031600
 C                 -7.06073000    5.09822400    8.13833200
 C                 -6.05059900    4.40413400    7.47547700
 C                 -6.72328000    5.28105200    3.85714100
 H                 -8.70226800    6.29517000    5.40401700
 H                 -7.09725100    5.11356800    9.22142700
 C                 -8.45953200    2.65542400    4.75867100
 C                 -9.37125500    2.71825300    5.84729500
 C                -10.58551800    3.39982000    5.80701400
 C                -10.93823300    4.06608000    4.64319700
 C                -10.07624600    4.09106600    3.55644200
 C                 -8.85891700    3.40804500    3.61417500
 H                -11.21685800    3.43174300    6.68690400
 H                -10.33036500    4.66568800    2.67000200
 C                 -7.89370600    3.60555400    2.48514200
 C                 -3.69409600    4.15353100    2.88154800
 C                 -2.48932000    4.60150600    3.43296700
 C                 -2.01123400    5.88019500    3.13999000
 C                 -2.77272600    6.70107700    2.31317000
 C                 -4.00654500    6.30704300    1.80419800
 C                 -4.46436900    5.02277700    2.10600800
 H                 -1.06151000    6.21244200    3.54186500
 H                 -4.59931500    6.98125600    1.19401900
 C                 -5.82204200    4.50545700    1.73772900
 C                 -6.02704400   -0.39437500    2.18130800
 C                 -7.41393200   -0.68304100    2.05684600
 C                 -7.92614600   -1.90724500    1.62160700
 C                 -7.04780500   -2.91447700    1.26878300
 C                 -5.68442900   -2.71324000    1.38008200
 C                 -5.17310800   -1.49661700    1.84927000
 H                 -1.19593700   -1.56606600    1.38153200
 H                 -8.99903100   -2.04533300    1.55787800
 H                 -4.99926700   -3.51751700    1.13223500
 H                 -4.29973400   -0.86423200   -0.28522100
 Al                -3.65474100    1.41829600    1.96686100
 H                 -1.41701800   -0.33704100    2.65765600
 O                 -2.01512100    2.21516900    1.58043600
 N                 -2.97694500   -0.40844000    1.26343100
 O                 -4.44488800    1.85909700    0.30807000
 H                 -7.70757700    2.68976000    1.92073700
 C                 -1.00746800    1.80192800    0.85643700
 C                 -0.65605100    0.42630500    0.79367800
 C                  0.38786300   -0.02742200   -0.01470100
 C                  1.10038100    0.88919100   -0.78060400
 C                  0.79274400    2.24794000   -0.76676200
 C                 -0.24653200    2.68277600    0.05029400
 C                 -1.50106600   -0.52864100    1.58241200
 H                  0.62809700   -1.08644500   -0.06398400
 H                  1.33091700    2.95073900   -1.39244800
 C                 -3.69859700    1.78655300   -0.78453900
 C                 -3.53168900    2.86044200   -1.68495600
 C                 -2.66627600    2.80779400   -2.77445200
 C                 -1.95987200    1.62961800   -2.99685100
 C                 -2.11827900    0.51669100   -2.17942200
 C                 -2.98266600    0.59495700   -1.08556800
 H                 -2.53001400    3.67523200   -3.40981100
 H                 -1.54550600   -0.38597000   -2.36827100
 C                 -3.23865800   -0.60409000   -0.21087300
 H                 -2.64855600   -1.46623700   -0.55194800
 H                 -5.78872100    5.84050800    3.75982100
 H                 -7.53037600    5.91772400    3.46232400
 H                 -8.31673700    4.34761800    1.78722800
 C                 -3.67636500   -1.48535000    2.02610400
 H                 -3.28057200   -2.45381100    1.68978300
 H                 -3.39921600   -1.38468100    3.07611400
 H                 -5.73290700    3.63699400    1.07857700
 H                 -6.39847700    5.28354600    1.21281900
 O                 -4.86355100    0.61810600    5.19788500
 C                 -5.48252200   -0.26060000    6.20841700
 C                 -6.60714600   -1.06801800    5.55161800
 H                 -4.66505100   -0.91263900    6.51454300
 C                 -7.89210400   -1.09918900    6.35157500
 H                 -8.58956200   -1.82948000    5.92847200
 H                 -8.33891600   -0.11003700    6.20123600
 C                 -5.93325800    0.53825000    7.41363600
 H                 -5.05698100    1.03097700    7.83976600
 H                 -6.62486900    1.31679700    7.10112800
 C                 -7.66595400   -1.34049500    7.84742500
 C                 -6.57960900   -0.39909100    8.44873700
 H                 -7.36929800   -2.38784100    7.98966400
 H                 -8.62051300   -1.20800800    8.37066200
 H                 -7.00729300    0.21889100    9.24686700
 Cl                -9.40733200    6.55369100    8.19786500
 Cl                -4.76576900    3.65154500    8.47546300
 Cl               -12.49801900    4.96120700    4.57162800
 Cl                -8.96966900    2.02547000    7.45380900
 Cl                 2.43346600    0.30229900   -1.84398400
 Cl                -0.68788600    4.41479300    0.03612100
 Cl                -4.43016100    4.38471400   -1.40306300
 Cl                -0.78773600    1.56176200   -4.36202500
 Cl                -2.14217200    8.33678300    1.90659500
 Cl                -1.54101500    3.57126000    4.51701900
 Cl                -7.67885700   -4.49222400    0.69730800
 Cl                -8.68680000    0.49099500    2.47530000
 H                 -5.79194500   -1.00709300    8.91488000
 H                 -6.78315100   -0.74408900    4.53182600
 I                 -5.89613100   -3.19842700    5.16794800
 C                 -3.49294700    0.22532700    4.81424400
 O                 -2.88144700   -0.55386700    5.50666500
 O                 -3.20419800    0.81891300    3.74791400

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




