%chk=Scan-Coord.chk
%nprocshared=12
%mem=20GB
#p opt=(modredundant,noeigentest) wb97xd/6-31G* nosymm scrf=(smd,solvent=butanone)

Dimer

0 1
 Al                 1.92833600   10.24082500   -1.07307300
 N                  2.24473200   12.30348000   -1.43209300
 O                  3.75523300   10.33102800   -0.31735500
 O                  0.57384400   10.59922700    0.01048500
 O                  1.67308600    9.94155800   -2.80278600
 C                  3.63352800   12.62415100   -1.86814100
 H                  3.86820800   11.97933600   -2.71925900
 H                  3.65829900   13.65923000   -2.22483900
 C                  4.67750000   12.44529200   -0.80066500
 C                  4.74360800   11.27372800   -0.06191100
 C                  5.70709200   11.03759200    0.90917300
 C                  6.65303900   12.04166100    1.11319600
 H                  7.41966400   11.88248200    1.86552500
 C                  6.63286800   13.23772800    0.39961200
 C                  5.62896100   13.42643200   -0.54954700
 H                  5.58376100   14.35580600   -1.10909100
 C                  1.92231200   13.08956700   -0.20200300
 H                  2.57995100   12.73477900    0.59656600
 H                  2.17071100   14.14074000   -0.38641800
 C                  0.48791600   12.97186600    0.22958600
 C                 -0.10241000   11.70732200    0.32428800
 C                 -1.43718600   11.59192400    0.75285100
 C                 -2.13594000   12.74652400    1.08346300
 H                 -3.16715800   12.65192600    1.41560700
 C                 -1.56483800   14.01936700    0.99672700
 C                 -0.24896200   14.10915000    0.55818700
 H                  0.22335800   15.08376700    0.46624600
 C                  1.30854100   12.72000200   -2.52291000
 H                  0.29831700   12.45855500   -2.19800700
 H                  1.35079900   13.81105300   -2.61471900
 C                  1.60043700   12.07693600   -3.84729100
 C                  1.75045300   10.68789400   -3.90695000
 C                  1.99501200   10.06353600   -5.14082100
 C                  2.06669400   10.85066800   -6.28461700
 H                  2.24391700   10.36288400   -7.24013600
 C                  1.91192800   12.23873200   -6.24952700
 C                  1.68669800   12.83499300   -5.01294200
 H                  1.57090300   13.91378500   -4.94729200
 O                  2.17641800    8.52254700   -0.59148300
 C                  1.99999300    7.40261000   -1.38891500
 C                  0.61585400    6.79235100   -1.16744600
 H                  2.74098300    6.63133500   -1.14150600
 H                  2.10506600    7.63407000   -2.45759200
 C                 -2.07188500   10.23195300    0.82488400
 H                 -1.45583600    9.53871500    1.40410900
 H                 -2.18442800    9.79807800   -0.17361100
 H                 -3.06129300   10.28754800    1.28416100
 C                  2.14142700    8.56991100   -5.19115600
 H                  1.25480400    8.07906800   -4.77879100
 H                  2.99679300    8.23423300   -4.59623900
 H                  2.27952300    8.22269000   -6.21738200
 C                  1.95186500   13.05341000   -7.51692300
 H                  0.99874400   12.99121200   -8.05334300
 H                  2.73018700   12.69731900   -8.19747600
 H                  2.14260300   14.10841700   -7.30581100
 C                 -2.35678700   15.24462400    1.37526400
 H                 -1.80964800   16.15934400    1.13504600
 H                 -2.57485900   15.25905600    2.44826500
 H                 -3.31565100   15.27794000    0.84925800
 C                  5.71898900    9.75466000    1.69302900
 H                  5.91249800    8.89015000    1.04781900
 H                  4.76465800    9.58689200    2.20281400
 H                  6.50232200    9.77818200    2.45111300
 C                  7.67656100   14.29826300    0.62946200
 H                  8.44794600   14.25701900   -0.14637100
 H                  8.16851700   14.16758800    1.59552000
 H                  7.23580200   15.29770000    0.59917200
 H                  0.51588500    6.37602700   -0.16729200
 C                 -0.56351400    7.68543900   -1.53691500
 H                 -0.34104500    8.74755200   -1.53914300
 H                 -1.45169700    7.48341100   -0.93817200
 O                 -0.85050300    7.28134100   -2.89508000
 C                 -0.31808000    6.10209500   -3.09980700
 O                 -0.48961300    5.43604400   -4.10769200
 O                  0.44938200    5.69481700   -2.11420200
 H                  3.92832900    9.42732600   -0.00572800
 Al                -2.21308800    5.25589500   -5.11009000
 N                 -4.08331200    4.96745600   -6.04741500
 O                 -1.90549100    6.77795700   -5.97013000
 O                 -2.96517600    5.28434700   -3.49478500
 O                 -1.54573800    3.76194500   -5.78674400
 O                 -4.35295000    1.47114900   -3.58834000
 C                 -4.07234800    5.64056100   -7.37623200
 C                 -5.17524500    5.54534900   -5.21389400
 C                 -4.35309500    3.51553000   -6.23587100
 C                 -2.75567200    7.60985700   -6.57777900
 C                 -4.14369900    4.84860600   -3.05288000
 C                 -1.96316400    2.94504900   -6.75385500
 C                 -2.94930300    1.52983200   -3.45485500
 H                 -4.72397100    1.99074000   -2.86597800
 H                 -3.26700900    5.18267500   -7.95799500
 H                 -5.01644500    5.42151300   -7.88946900
 C                 -3.86307000    7.12482300   -7.28391500
 H                 -4.96673200    6.61267500   -5.10198200
 H                 -6.12240600    5.44850900   -5.75799200
 C                 -5.28496700    4.90623700   -3.85920800
 H                 -4.40911700    3.05906200   -5.24377600
 H                 -5.34165900    3.40347500   -6.69899600
 C                 -3.32175300    2.79772300   -7.05838400
 C                 -2.52775800    8.99715100   -6.51196000
 C                 -4.22440800    4.31042200   -1.75700900
 C                 -1.00487300    2.20867000   -7.47643000
 C                 -2.45560200    0.85001900   -2.20057900
 H                 -2.59237800    2.56685800   -3.46667200
 H                 -2.51719700    1.02620500   -4.32405700
 C                 -4.74250100    8.01602600   -7.89758700
 C                 -6.48894500    4.38708900   -3.38892200
 C                 -3.71124300    1.93397600   -8.08175300
 C                 -3.42132600    9.85395400   -7.14341700
 C                 -1.31706000    9.50755300   -5.78510000
 C                 -5.44363800    3.80442600   -1.31983500
 C                 -2.98774600    4.28236800   -0.90612800
 C                 -1.43327400    1.34904400   -8.48041500
 C                  0.44937300    2.37794700   -7.13964400
 O                 -3.24450800    1.04574600   -1.03047000
 C                 -3.17865000   -0.26569400   -1.59991500
 H                 -1.38117300    0.92263800   -2.03859500
 C                 -4.53964600    9.39024000   -7.84231500
 H                 -5.60568300    7.62001700   -8.42656800
 C                 -6.59109300    3.82438400   -2.12048200
 H                 -7.36225400    4.41787000   -4.03541200
 C                 -2.78397000    1.19314000   -8.80521300
 H                 -4.77017500    1.83666100   -8.30735900
 H                 -3.24347400   10.92544000   -7.08349100
 H                 -0.40501500    9.25881300   -6.33498100
 H                 -1.22156100    9.04575100   -4.79940100
 H                 -1.35312300   10.59337000   -5.66891500
 H                 -5.50029100    3.36644700   -0.32682900
 H                 -2.62227400    5.29752400   -0.71590400
 H                 -2.17804500    3.74607800   -1.40911200
 H                 -3.17925400    3.79568200    0.05124300
 H                 -0.68807600    0.78291000   -9.03485000
 H                  0.64131600    2.13698000   -6.08973500
 H                  0.76784900    3.41520500   -7.28274600
 H                  1.07479800    1.73556200   -7.76376900
 H                 -2.63870100   -0.99906100   -1.00641100
 H                 -4.09924900   -0.60611600   -2.06487600
 C                 -5.48520900   10.35688500   -8.50821500
 C                 -7.88829100    3.24702100   -1.61441500
 C                 -3.21068700    0.24575600   -9.89727000
 H                 -4.98931500   10.90723200   -9.31463400
 H                 -5.86391900   11.09743400   -7.79686300
 H                 -6.34390600    9.83719700   -8.93976500
 H                 -8.67256000    3.31594300   -2.37180100
 H                 -8.23735400    3.77251200   -0.71997200
 H                 -7.77358100    2.19190100   -1.34680700
 H                 -2.98424400   -0.79308600   -9.63507900
 H                 -2.69425200    0.46011200  -10.83806100
 H                 -4.28537000    0.31494700  -10.08184000
 
 B 77 82 S 6 -0.43
 






