%chk=Scan-Water.chk
%nprocshared=8
%mem=20GB
#p opt=(modredundant,noeigentest) wb97xd/6-31G* nosymm scrf=(smd,solvent=butanone)

IC

0 1
 O                  3.68152400    9.79061400    4.36631800
 C                  2.74299400   10.63881700    5.03642400
 C                  2.70404300    9.18949000    5.22964400
 H                  3.17350200   11.27266700    5.80793900
 H                  2.00132200   11.10883900    4.39390000
 H                  3.12948800    8.77712200    6.13975000
 C                  1.63460100    8.36894100    4.54323600
 H                  1.65197600    8.56721100    3.47044600
 H                  1.78777800    7.30121900    4.71551800
 O                  0.31363600    8.73532700    4.96920800
 H                 -1.69523900    9.14859600    5.72283300
 C                 -0.01012800    8.40455800    6.23629100
 O                  0.73627400    7.86087000    7.01545800
 O                 -1.24978500    8.75125400    6.52036000
 H                  3.55442300    9.33146000    2.52282700
 O                  3.21690600    8.92947700    1.70165000
 C                  2.80359300    9.96357800    0.83174300
 H                  3.66668100   10.43934900    0.34166800
 H                  2.18810200    9.50468400    0.05150300
 C                  1.98534700   11.01862200    1.53963600
 C                  0.55568600   10.82294300    1.78155500
 O                  1.01400900   11.70348900    0.75403300
 H                  2.53984100   11.66689800    2.22011500
 H                  0.07646400    9.90947300    1.42980100
 H                  0.07862000   11.31356400    2.62902300
 O                 -2.41641600    9.74168300    4.32400000
 H                 -2.51872000   10.70447000    4.35385600
 H                 -1.73153900    9.59007500    3.65582400
 
 B 13 3 S 10 -0.14

 

   
     


