%nprocshared=32
%mem=16GB
%chk=nfsi_III_crest.chk
#p opt freq wb97xd/genecp scrf=(smd,solvent=acetonitrile)

wwww

0 1
 N          0.0512835399       -0.9835568349        0.3174318959
 S          0.6059660578        0.4135506408       -0.4315444519
 C          2.3605432529        0.2033542884       -0.1717990035
 O          0.1873414700        1.6287512086        0.2315899951
 O          0.3169252756        0.3301027032       -1.8297666685
 C          2.9591242674        0.7459407656        0.9488366515
 C          3.0790369330       -0.5491670551       -1.0820776572
 C          4.3119721601        0.5333347260        1.1597478176
 H          2.3598163357        1.3223243904        1.6346500647
 C          4.4315479417       -0.7565584782       -0.8681733724
 H          2.5699117716       -0.9482299760       -1.9447576741
 C          5.0439576309       -0.2164568807        0.2525407430
 H          4.7927112953        0.9501404439        2.0313663953
 H          5.0059157149       -1.3392903874       -1.5719789491
 H          6.0978432879       -0.3815784441        0.4195107550
 C         -1.3060916059       -1.5824152606        0.0081651619
 C         -1.5227860202       -2.7088170779        1.0182867047
 H         -2.4375646409       -3.2217799804        0.7394456374
 H         -0.6892021709       -3.4081789768        0.9996487962
 H         -1.6351288080       -2.3016205767        2.0188843610
 N         -1.1820194251       -2.1441163395       -1.2985971647
 B         -2.5082982363       -0.4560732279        0.0663788225
 F         -3.7733841000       -0.9750005211        0.1341829556
 F         -2.4553801067        0.4220563435       -1.0751244885
 F         -2.3459439221        0.4333678438        1.1843634758
 K         -1.8936563218        2.1934232755       -0.0133248301
 H         -0.3945652070       -2.7789247640       -1.3619157804
 H         -1.0997603535       -1.4274732091       -2.0081314505
 F          0.2745577438       -0.7205426980        1.6928973310

-B -F -K -C -H -O -F -S -N
6-311G++(d,p)
*****




