! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S    0.0310237226   0.7298388894   1.0583021195
S    5.3982810895   2.5369954953   0.6323610945
O   -1.0183698707   1.7297690937   1.1316800365
O    0.9475396999   0.5649684423   2.1658077164
O   -1.4215119971   3.0388613656  -1.8510699539
O    4.6936454727   3.4778412903  -0.2255329572
O    6.8075088158   2.7518249892   0.9276180802
O   -1.8479108278   0.8509034966  -1.6637643257
O    1.0485454895  -2.0246485471   0.6524843385
O   -4.7082132853  -5.5941621693   0.2082283646
O   -5.1506576094  -0.9894586398   0.5773638049
N    5.1922547196   1.0323632590  -0.0289319874
N   -0.7836396544  -0.6897150350   0.7967037063
N   -0.9918736399  -2.9773803288   0.4912738547
N   -2.8454473203  -4.2840812776   0.3509268130
N   -3.0751216446  -1.9444239180   0.5352903284
C    0.9840348882   1.0290475060  -0.4066656201
C    3.1602946813   1.1651408449  -1.4126158077
C    4.6413262427   0.9068584326  -1.3687200090
C    2.3467782801   0.8008806183  -0.3471936142
C    0.3930563678   1.6174632928  -1.5238867683
C    2.5805162855   1.7623022384  -2.5218450208
C    1.2129118950   1.9851111366  -2.5800815368
C   -1.0839348934   1.7812058521  -1.6642806600
C    4.5428768373   2.4280944776   2.1805184210
C   -0.1563468057  -1.8964592114   0.6508092986
C   -2.3674083816  -3.0586292964   0.4604911206
C   -2.8118642625   3.3241277584  -2.0298225933
C   -4.1653919324  -4.3954164837   0.3147375114
C   -4.3982803753  -2.0705137797   0.4999880327
C   -5.0210280361  -3.3020729097   0.3858680698
C   -3.8547166222  -6.7334052767   0.1487998607
C   -4.5213317635   0.2866710647   0.6720571996
H    5.1515279028   1.5348830317  -2.1024301063
H    4.8305511656  -0.1258203941  -1.6654706017
H    2.7869253998   0.3510295049   0.5317241646
H    3.2001234683   2.0722066287  -3.3539936241
H    0.7871445889   2.4500711233  -3.4593160757
H    5.9622689523   0.4080496422   0.1758121151
H   -1.8085915884  -0.6631553034   0.6970235512
H    4.6607225425   3.3789405748   2.6988196239
H    4.9751788277   1.6302568051   2.7803245460
H    3.4860425957   2.2354351822   2.0104756278
H   -3.2172000487   2.8113097992  -2.9010241349
H   -2.8780477162   4.3976736232  -2.1787817002
H   -3.3852526464   3.0487456835  -1.1447434274
H   -6.0959174262  -3.4050821338   0.3574295743
H   -4.5169470379  -7.5909941982   0.0630702336
H   -3.2528509141  -6.8343564565   1.0521602037
H   -3.1960146649  -6.7010648894  -0.7191464101
H   -3.8959770799   0.4881980015  -0.1968992129
H   -5.3309163152   1.0113465715   0.7037555673
H   -3.9308974598   0.3793022049   1.5846574188
H   -0.5114328192  -3.8626109751   0.3979888497
*