%mem=120GB
%nproc=24
#p opt freq=NoRaman B3LYP empiricaldispersion=GD3 SCRF=(SMD,solvent=water) gen pseudo=read

HHSB.xyz otpimization input file

0 1
C       -2.349435000     -0.906193000     -0.547855000
C       -1.288851000      0.008753000      0.053409000
H       -2.082579000     -1.123840000     -1.589690000
H       -1.592981000      0.329890000      1.058177000
H       -1.225338000      0.900918000     -0.576922000
C       -1.165477000     -2.812785000      0.238845000
C       -1.247791000     -4.181914000      0.396313000
C       -0.058075000     -4.923069000      0.487406000
C        1.182806000     -4.304862000      0.409134000
C        1.291910000     -2.906043000      0.254904000
C        0.082591000     -2.112798000      0.176164000
H       -2.213148000     -4.671184000      0.434996000
H        2.096390000     -4.888184000      0.466871000
C        0.052834000     -0.677287000      0.142279000
N        1.157411000      0.029072000      0.231863000
O       -2.365368000     -2.156342000      0.177882000
O       -0.195781000     -6.271515000      0.638493000
H        0.679749000     -6.687543000      0.665051000
C       -3.733476000     -0.314391000     -0.485647000
C       -4.371205000     -0.154258000      0.755207000
C       -4.376891000      0.107501000     -1.647826000
C       -5.633825000      0.416549000      0.823267000
H       -3.894529000     -0.480954000      1.673854000
C       -5.647841000      0.694860000     -1.587673000
H       -3.892056000     -0.017624000     -2.611351000
C       -6.280061000      0.850183000     -0.356386000
H       -6.135266000      1.018199000     -2.499530000
O       -6.247801000      0.557599000      2.043975000
H       -7.113448000      0.972204000      1.895334000
O       -7.519630000      1.398492000     -0.150736000
C       -8.243540000      1.865736000     -1.293756000
H       -8.446213000      1.047052000     -1.993375000
H       -9.185163000      2.260559000     -0.910568000
H       -7.694184000      2.661444000     -1.809400000
N        1.086360000      1.410006000      0.275435000
H        0.222724000      1.873149000      0.535534000
C        2.252582000      2.084383000      0.246893000
O        3.341897000      1.446290000      0.167409000
C        2.221598000      3.558087000      0.310902000
C        3.362165000      4.221694000      0.790947000
C        1.104813000      4.298895000     -0.111778000
C        3.376405000      5.612035000      0.867346000
H        4.221700000      3.641968000      1.109332000
C        1.129299000      5.690047000     -0.036471000
H        0.233153000      3.802369000     -0.526541000
C        2.260578000      6.347338000      0.455788000
H        4.255988000      6.121943000      1.247400000
H        0.268956000      6.260815000     -0.371136000
H        2.274772000      7.431548000      0.512620000
O        2.585165485     -2.277527262      0.177069445
H        2.469638642     -1.318354269      0.184022426

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


