%nprocshared=24
%mem=120GB
#p opt freq=(NoRaman) wB97XD/gen scrf=(smd,solvent=dmso) nosymm scf=xqc Int=Grid=UltraFine

HE

0 2
 C                  0.66383600    1.34006100    1.65358000
 C                  1.09553800    2.34043600    0.80753700
 C                 -1.16917400    2.50601800   -0.17482500
 C                 -1.59255600    1.50004800    0.66362100
 C                  2.50253300    2.84082400    0.77642200
 C                 -2.01329700    3.18105300   -1.17549000
 C                  1.41416600    0.58857600    2.70859600
 H                  1.75896300   -0.38640700    2.33880400
 H                  2.28690900    1.13967600    3.05581800
 H                  0.75977500    0.40084700    3.56870500
 C                 -2.96546400    0.89670400    0.75332000
 H                 -3.72163400    1.66647900    0.92024500
 H                 -3.22676300    0.38318400   -0.17559100
 H                 -3.01501400    0.17547800    1.57401900
 O                 -3.25207100    2.67815300   -1.29272900
 O                  3.40092800    1.91856700    1.13093500
 O                  2.80588700    3.96130100    0.41960700
 O                 -1.62212000    4.11532300   -1.85575600
 C                  4.78137900    2.32918600    1.12261500
 H                  5.05818200    2.60944800    0.10191400
 H                  4.89524300    3.20960000    1.76143200
 C                 -4.10723100    3.29760500   -2.26501800
 H                 -4.22091500    4.35819200   -2.02084000
 H                 -3.63833300    3.22509800   -3.25112700
 C                  5.60246500    1.16346200    1.62468200
 H                  6.66262800    1.43653800    1.61579200
 H                  5.32425200    0.89903600    2.64998000
 H                  5.46762200    0.28468800    0.98618700
 C                 -5.43384100    2.57199600   -2.22582900
 H                 -5.89853000    2.65597700   -1.23793200
 H                 -6.11288400    3.01223200   -2.96335000
 H                 -5.30754900    1.51097700   -2.46452400
 N                 -0.68504600    0.96421900    1.53963700
 H                 -1.01136000    0.24183700    2.16718500
 C                  0.20385900    2.95403700   -0.09201500
 H                  0.54458900    3.74431800   -0.74550900

-C -P -O -H -N 0
6-31+g(d,p)
****

