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

Ottimizzazione CuHTSC_N-coord

0 2
 C                 -1.97901800    0.47596000    0.47652400
 C                 -1.15237000   -0.46196200   -0.39609500
 H                 -1.58262000    0.44955100    1.49976600
 H                 -1.57035200   -0.49200700   -1.41077900
 H                 -1.22930500   -1.46623400    0.02817200
 C                 -0.56361100    2.27895900   -0.16443900
 C                 -0.43066700    3.65405700   -0.17955800
 C                  0.84946500    4.20771400   -0.34144300
 C                  1.97163100    3.39997900   -0.46671600
 C                  1.85985400    1.99287100   -0.44849100
 C                  0.55052800    1.38999500   -0.31359000
 H                 -1.29985800    4.28779200   -0.05414900
 H                  2.95983700    3.83645400   -0.57334700
 C                  0.29061700   -0.01637000   -0.45528800
 N                  1.25342900   -0.89289200   -0.66979300
 O                 -1.84532800    1.82421200   -0.02005100
 O                  0.92479500    5.57016900   -0.34435600
 H                  1.85037300    5.84311300   -0.44034000
 C                 -3.44406000    0.12381000    0.48623500
 C                 -4.23049500    0.35616500   -0.65340100
 C                 -4.01943800   -0.47053100    1.60817800
 C                 -5.57176400    0.00074400   -0.66050800
 H                 -3.80744800    0.82301700   -1.53693200
 C                 -5.37032600   -0.84260700    1.60590900
 H                 -3.41883600   -0.64949900    2.49497400
 C                 -6.15024700   -0.60811500    0.47588900
 H                 -5.80207200   -1.30345500    2.48618900
 O                 -6.32989100    0.24364200   -1.78013400
 H                 -7.23030700   -0.07524500   -1.60465200
 O                 -7.47979700   -0.91220600    0.33615800
 C                 -8.14515200   -1.53828700    1.43809900
 H                 -8.13089100   -0.89417000    2.32457600
 H                 -9.17554000   -1.69355400    1.11618800
 H                 -7.68578000   -2.50376700    1.67843900
 O                  2.96684500    1.30405100   -0.57182000
 N                  0.87116400   -2.20069600   -0.94016100
 H                 -0.01284000   -2.35711200   -1.41594800
 C                  1.74982600   -3.21522400   -0.85113700
 C                  5.31344300   -0.18270700    1.40119800
 O                  4.42354100   -0.14803500    2.27521000
 O                  5.08982500   -0.37306800    0.13616500
 C                  6.77527400   -0.00769700    1.76866400
 H                  7.20339200    0.82309200    1.19947800
 H                  7.33010300   -0.91105500    1.49558200
 H                  6.88788300    0.18102800    2.83723900
 Cu                 3.19543700   -0.60243100   -0.31550800
 N                  3.12581078   -2.99194000   -0.38454281
 H                  3.27183541   -3.48705497    0.47192550
 H                  3.76958349   -3.32258101   -1.07463935
 S                  1.22959221   -4.68766220   -1.28129348

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

-Cu 0
SDD




