%mem=40GB
%nproc=20
#p opt freq=NoRaman B3LYP empiricaldispersion=GD3 SCRF=(SMD,solvent=water) gen pseudo=read

Ottimizzazione enolo con H2O al posto di AcO

0 2
 C                 -1.98504800   -0.76490400   -0.53718700
 C                 -0.82452800    0.01604300    0.06967200
 H                 -1.76694600   -0.95851400   -1.59510200
 H                 -1.05201500    0.28122500    1.11023500
 H                 -0.70983400    0.94506900   -0.49574600
 C                 -0.96174500   -2.80636200    0.12602900
 C                 -1.16095200   -4.16579300    0.26549100
 C                 -0.04131400   -5.01369800    0.27380300
 C                  1.24512000   -4.51067500    0.11882100
 C                  1.47220500   -3.12758000   -0.02187600
 C                  0.34175000   -2.22399400    0.00650600
 H                 -2.16353500   -4.56574800    0.35317800
 H                  2.10097800   -5.17801600    0.10322500
 C                  0.44760500   -0.79333800    0.03135200
 N                  1.61932500   -0.20069800    0.06487400
 O                 -2.09502100   -2.04031200    0.13512600
 O                 -0.28916900   -6.34568900    0.41975700
 H                  0.54724500   -6.83715100    0.40644500
 C                 -3.30278100   -0.04677400   -0.41098100
 C                 -3.92665000    0.06936100    0.84138000
 C                 -3.88882200    0.54575100   -1.52847800
 C                 -5.12106000    0.76514000    0.96432200
 H                 -3.49391700   -0.38913600    1.72462700
 C                 -5.08709100    1.26203900   -1.41103500
 H                 -3.41488500    0.45573900   -2.50129700
 C                 -5.70658800    1.37452600   -0.16856600
 H                 -5.52892600    1.71862100   -2.28844300
 O                 -5.72557500    0.85714400    2.19427300
 H                 -6.54939900    1.35978400    2.08535000
 O                 -6.87796200    2.03805500    0.09000100
 C                 -7.54275700    2.67785300   -1.00432700
 H                 -7.83033800    1.94966900   -1.77100300
 H                 -8.43740200    3.13773300   -0.58303300
 H                 -6.90890900    3.45122900   -1.45267800
 O                  2.72275300   -2.74655400   -0.17724400
 N                  1.70068500    1.17660000    0.15574000
 C                  2.91947400    1.72517000   -0.00730300
 O                  3.91115000    0.97560700   -0.25881800
 C                  3.07299900    3.18599500    0.11834400
 C                  4.34484700    3.68776700    0.43962500
 C                  2.00059900    4.07130000   -0.08585700
 C                  4.53662500    5.06027900    0.57402300
 H                  5.16724600    2.99759000    0.59249400
 C                  2.20266300    5.44335000    0.04592500
 H                  1.02122500    3.70244600   -0.37392100
 C                  3.46677100    5.93897000    0.37888800
 H                  5.51849000    5.44451100    0.83159000
 H                  1.37541900    6.12594900   -0.11989100
 H                  3.61887200    7.00915700    0.48114200
 Cu                 3.40339200   -0.97142500   -0.23341000
 O                  5.30753900   -1.66903000   -0.44919100
 H                  5.74758500   -1.20039400   -1.17673000
 H                  5.26183500   -2.59727300   -0.73062800

-O C H N 0
6-31g(d,p)
****
-Cu 0
SDD
F 1 1.0
3.525 1.0
****

-Cu 0
SDD


