%chk=Scan-H2.chk
%nprocshared=12
%mem=20GB
#p opt=(modredundant,noeigentest) wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone)

IC

0 1
 Al                 2.51591600   10.85439900    1.82475200
 N                  1.77142000   11.96883100    0.23003900
 O                  4.14436300   10.81213600    1.10712200
 O                  1.39188000    9.49596000    1.46760800
 O                  2.19857000   12.18759000    2.94657500
 C                  2.77187700   13.00565700   -0.14638900
 H                  2.95869600   13.61203800    0.74479900
 H                  2.32607300   13.66648000   -0.90195100
 C                  4.06563100   12.43416300   -0.65783600
 C                  4.68530200   11.37493300    0.02381100
 C                  5.91630500   10.87442000   -0.44942900
 C                  6.49370000   11.45246300   -1.57607500
 H                  7.44508800   11.06047000   -1.93399400
 C                  5.89141400   12.50981800   -2.26778600
 C                  4.66960200   12.97812200   -1.79310200
 H                  4.16767900   13.79238000   -2.31348900
 C                  1.51783300   11.08744900   -0.93820300
 H                  2.46919700   10.61167700   -1.19621700
 H                  1.22487000   11.71052300   -1.79398400
 C                  0.47561300   10.03354600   -0.69105400
 C                  0.49154600    9.27132500    0.48445600
 C                 -0.45789000    8.24637400    0.66140600
 C                 -1.40095500    8.02171300   -0.33816800
 H                 -2.13326600    7.22901500   -0.19287400
 C                 -1.44391700    8.77941600   -1.51189000
 C                 -0.49462700    9.78533300   -1.66370900
 H                 -0.49946000   10.39741100   -2.56379900
 C                  0.50353600   12.62211100    0.65313400
 H                 -0.17930900   11.82478800    0.96721100
 H                  0.04875700   13.11013500   -0.21949400
 C                  0.67638300   13.61833600    1.76810200
 C                  1.49171100   13.31787000    2.87087500
 C                  1.59333400   14.24617900    3.92792200
 C                  0.88168300   15.43909200    3.85221500
 H                  0.96723300   16.15028700    4.67279900
 C                  0.06896000   15.75926100    2.75860300
 C                 -0.01304500   14.83195200    1.72415700
 H                 -0.62989500   15.05146000    0.85409000
 O                  3.36884500    9.74883000    3.27565100
 C                  3.62811800   10.25694100    4.61069700
 C                  2.92641800    8.99068700    4.42862900
 H                  4.68379200   10.26141600    4.86421300
 H                  3.05433400   11.14597700    4.84461800
 C                 -0.45218400    7.41982100    1.91830600
 H                  0.54371900    7.01188400    2.12254000
 H                 -0.74751900    8.01527600    2.79109800
 H                 -1.15557300    6.58582700    1.83741500
 C                  2.45784300   13.91881000    5.11436500
 H                  2.06895600   13.04851500    5.65685600
 H                  3.48146700   13.67291400    4.80911600
 H                  2.49870200   14.75943700    5.81416200
 C                 -0.69544400   17.05922700    2.71721300
 H                 -1.47092500   17.09121600    3.49243000
 H                 -0.03604100   17.91852500    2.88660200
 H                 -1.18811800   17.19979000    1.74962800
 C                 -2.47871700    8.50333500   -2.57348000
 H                 -2.29444800    7.54289100   -3.07064700
 H                 -3.48675600    8.45492400   -2.14602300
 H                 -2.47523400    9.28118300   -3.34347200
 C                  6.56676100    9.72714100    0.27390300
 H                  6.76715400    9.97750200    1.32216200
 H                  5.91554200    8.84495500    0.28410200
 H                  7.51312300    9.44970200   -0.20085100
 C                  6.55268400   13.11868800   -3.47930300
 H                  7.46702800   13.66061400   -3.20692200
 H                  6.83945900   12.35247400   -4.20885400
 H                  5.88568000   13.82702200   -3.98130700
 H                  3.49650100    8.07226900    4.54634700
 C                  1.42980000    8.86176000    4.61730200
 H                  1.10895000    7.88505200    4.23521100
 H                  1.22259500    8.87621700    5.69304400
 O                  0.72812400    9.91343900    4.01131300
 H                  0.68084500    9.68920900    3.06399000
 
 B 1 72 S 5 -0.1
   
     


