%chk=Int3b-trans-solv.chk
%nprocshared=8
%mem=22GB
#p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm

Int3b-trans-solv

-1 1
 Al                -4.34001900    4.25755400   -5.67285900
 N                 -6.18739800    3.93312900   -4.66439200
 O                 -4.15394900    5.86321800   -4.84864300
 O                 -3.74259200    2.62901700   -5.11234500
 O                 -2.56620100    4.57649200   -6.38675900
 O                 -5.12584300    4.23533500   -7.30772000
 C                 -4.78779700    6.47639400   -3.83600300
 C                 -4.10338400    7.46488800   -3.08813100
 C                 -4.72553900    8.00072800   -1.95808000
 C                 -6.01399000    7.61873800   -1.55058000
 C                 -6.70424700    6.70299300   -2.35137100
 C                 -6.11803900    6.15011900   -3.49834700
 H                 -4.17207200    8.72513100   -1.35974900
 H                 -7.72125300    6.40889200   -2.08511600
 C                 -6.41294500    4.21069400   -7.66933000
 C                 -7.42523400    3.68513300   -6.83234200
 C                 -8.76094300    3.71739900   -7.25581800
 C                 -9.12905700    4.23632000   -8.50096400
 C                 -8.10786100    4.74049100   -9.32429400
 C                 -6.76637700    4.74021900   -8.93698900
 C                 -5.89079400    3.27458000   -3.34778000
 H                 -9.52986000    3.32056800   -6.59067200
 H                 -8.36898400    5.15819900  -10.29848600
 C                 -4.27074900    1.64526200   -4.37393600
 C                 -5.34171300    1.88534200   -3.48213200
 C                 -5.87096900    0.84220900   -2.71461900
 C                 -5.35231300   -0.45478100   -2.78168000
 C                 -4.29533700   -0.68037900   -3.67508800
 C                 -3.75073100    0.32860000   -4.47624800
 C                 -6.88703800    5.23545000   -4.40563400
 H                 -6.70194600    1.05713600   -2.04071700
 H                 -3.87410700   -1.68407100   -3.75428500
 C                 -7.05930500    3.05794700   -5.51275900
 H                 -6.50722100    2.12396100   -5.67006200
 H                 -7.96959400    2.80793700   -4.94493300
 H                 -7.88071900    5.01806200   -3.98157100
 H                 -5.17879400    3.92992800   -2.83055000
 H                 -6.81279200    3.26142800   -2.74596800
 H                 -7.04309100    5.70113500   -5.38641600
 C                 -1.56758200    4.98619700   -6.97310800
 O                 -0.41662900    5.27293300   -6.43178900
 Al                 1.11783800    7.28962800   -2.26978600
 N                  0.84734300    8.98892400   -0.84016800
 O                  0.53982800    8.46687300   -3.58410000
 O                  2.85914600    7.28648000   -1.67667900
 O                  1.45203500    5.84990000   -3.33514900
 O                 -0.22142300    6.43410000   -1.30727700
 C                  0.07557200    9.71544900   -3.65813000
 C                 -0.06768000   10.33181200   -4.93187500
 C                 -0.53720600   11.64478700   -5.01426100
 C                 -0.88081300   12.39800300   -3.88104500
 C                 -0.76583000   11.76965800   -2.63822100
 H                 -0.64249300   12.09538800   -6.00321500
 H                 -1.04893400   12.31066200   -1.73326200
 C                 -0.98450900    6.70793700   -0.24514100
 C                 -0.60616900    7.68680400    0.70649800
 C                 -1.45420200    8.00760400    1.77335000
 C                 -2.68214700    7.36513500    1.95450300
 C                 -3.03577800    6.37984300    1.01973100
 C                 -2.22360500    6.03028500   -0.06341500
 C                  2.03537500    9.89490600   -0.88913100
 H                 -1.14346200    8.78675800    2.47204000
 H                 -3.99156800    5.86451300    1.12872600
 C                  3.63043600    7.96298800   -0.83866100
 C                  3.29365100    9.25570000   -0.37847400
 C                  4.13026500    9.91776100    0.52899300
 C                  5.32090100    9.34240200    0.98500000
 C                  5.64757700    8.05813000    0.51246700
 C                  4.83299500    7.35904200   -0.37952000
 C                 -0.37192400    9.77265100   -1.17541600
 H                  3.84077100   10.90898200    0.88407800
 H                  6.56726000    7.58301500    0.86130100
 C                  0.69772800    8.41090400    0.53225900
 H                  1.54855700    7.73834600    0.68840000
 H                  0.78155500    9.22197400    1.27476700
 H                 -0.54964500   10.51979200   -0.38234700
 H                  2.14798200   10.19914200   -1.93756900
 H                  1.81082400   10.80609500   -0.30803300
 H                 -1.21404400    9.07313900   -1.14626000
 C                 -0.20948800    5.49585600   -4.91961400
 C                 -0.45738900    3.05101700   -4.08752400
 C                  1.31783900    5.46037700   -4.66536200
 C                  1.86268500    4.00053400   -4.83202300
 C                  0.79496000    2.90314600   -4.98774000
 H                  2.48564600    3.82727400   -3.95067100
 H                  1.24673900    1.91437100   -4.82336300
 H                  0.44314700    2.90206700   -6.02877200
 O                 -1.64877100    5.12829200   -8.29843100
 C                 -1.28865600    5.40304300  -10.53264100
 C                 -0.53131900    5.55000200   -9.19454100
 H                 -2.12388100    6.10352600  -10.56153800
 C                 -0.82024600    2.84887900  -10.32608300
 C                  0.66206000    4.57295500   -9.11172500
 C                  0.60542800    3.41033200  -10.11751900
 H                  0.72927300    4.20247400   -8.08736200
 H                  0.97392700    3.75448300  -11.08926700
 H                  1.28531100    2.61747500   -9.78842800
 C                 -2.63833200    0.01978100   -5.44422100
 H                 -3.03811300   -0.17501000   -6.45006900
 H                 -1.94359000    0.85889800   -5.52919100
 H                 -2.08066900   -0.86898600   -5.12685800
 C                 -5.88564800   -1.56359600   -1.90377500
 H                 -5.88590300   -2.52709300   -2.43012600
 H                 -5.27387800   -1.68756700   -0.99747300
 H                 -6.91293900   -1.35598000   -1.57902300
 C                -10.57014700    4.24334800   -8.95825500
 H                -10.85323000    5.21668600   -9.38188800
 H                -10.75168400    3.48679100   -9.73655200
 H                -11.25140400    4.02940900   -8.12574200
 C                 -6.61752900    8.18563600   -0.28629500
 H                 -5.96520200    7.99623400    0.57728600
 H                 -6.75386100    9.27476200   -0.35455200
 H                 -7.59698200    7.73829800   -0.07633300
 C                 -2.72210200    7.89326500   -3.49491800
 H                 -1.95493700    7.27690900   -3.01293700
 H                 -2.58871800    7.79398200   -4.57619500
 H                 -2.53359100    8.93368400   -3.21457300
 C                 -5.67511800    5.28615100   -9.82113500
 H                 -5.03035400    5.97689700   -9.26423800
 H                 -5.02187400    4.47714400  -10.17726900
 H                 -6.09230100    5.80179600  -10.69409600
 C                  0.25247900    9.54777000   -6.17561300
 H                  1.32972800    9.35678800   -6.26934900
 H                 -0.23554500    8.56703600   -6.14864900
 H                 -0.08033500   10.08183000   -7.07368300
 C                  5.16546000    5.97503000   -0.87071600
 H                  4.38553100    5.25937700   -0.57685600
 H                  5.19205100    5.94787800   -1.96776100
 H                  6.13037200    5.63336200   -0.47606700
 C                 -1.34512300   13.83099400   -4.00563500
 H                 -0.50687800   14.51403200   -4.21297400
 H                 -2.06795900   13.94919800   -4.82453700
 H                 -1.82700400   14.17333800   -3.08139500
 C                 -2.66409000    4.96409900   -1.02830700
 H                 -2.86404000    5.38371000   -2.01907100
 H                 -1.89958100    4.19155900   -1.15903800
 H                 -3.58568100    4.48523400   -0.67652000
 C                 -3.58497200    7.69566800    3.12136800
 H                 -4.63783300    7.75340000    2.81258100
 H                 -3.52261700    6.93313500    3.91313600
 H                 -3.31464700    8.65904500    3.57183100
 C                  6.23491700   10.07150100    1.94400100
 H                  6.51455100    9.43788900    2.79796600
 H                  7.17083400   10.38522200    1.45641100
 H                  5.75313900   10.97346500    2.34153100
 C                  2.10819500    6.40675300   -5.58217500
 H                  1.77397800    7.43273400   -5.42446700
 H                  3.16522800    6.34210300   -5.29561900
 H                  2.01561400    6.13752100   -6.64185700
 H                  2.52843500    3.95631200   -5.70577500
 C                 -0.92103300    4.52973800   -3.99756800
 H                 -2.00048800    4.60025200   -4.09701900
 H                 -0.67909400    4.93584200   -3.01338200
 H                  1.57710600    5.15162500   -9.28137900
 C                 -1.74980100    3.97820600  -10.84412200
 H                 -1.87289600    3.89691400  -11.92854000
 H                 -2.75043100    3.87429800  -10.41659300
 C                 -0.16324800    6.99373000   -8.87219200
 H                 -1.06470300    7.61613600   -8.83669600
 H                  0.34368200    7.04926800   -7.90878400
 H                  0.50271200    7.38451400   -9.64569100
 C                 -0.31879000   10.44816900   -2.51311700
 Cl                -0.17531500    6.05407200  -11.92859300
 C                 -1.33435900    2.05752600   -9.12287500
 C                 -2.51770700    2.24351800   -8.52422400
 C                 -0.40692600    0.95946600   -8.64710000
 H                 -3.20989700    3.03982000   -8.77294800
 H                 -2.82017700    1.62448800   -7.68626700
 H                 -0.01046600    0.37393200   -9.49050600
 H                  0.45858400    1.37044900   -8.10844600
 H                 -0.92290300    0.27879400   -7.96400700
 H                 -0.73249600    2.10583600  -11.13580600
 H                 -0.56735200    6.51726100   -4.78019700
 C                 -0.28729500    2.46283600   -2.69496500
 C                 -1.19351700    1.60205800   -2.20459400
 C                  0.89566000    2.91336500   -1.87384400
 H                 -1.10309600    1.20746300   -1.19188600
 H                 -2.05930200    1.28463600   -2.77976600
 H                  1.82588300    2.47135800   -2.26059400
 H                  1.02526900    4.00032500   -1.92406400
 H                  0.78562800    2.60596200   -0.82722100
 H                 -1.26802200    2.49887700   -4.57029400
   
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        
****

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        


