! 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    1.8302115223  -1.5019624495   1.2439497874
O    1.8133631733  -0.7477927694   2.4738941928
O    2.3328666515  -2.8548955364   1.2436054742
O    1.5539992192   2.8140703776  -0.6181124896
O    0.6550222699   1.4505606426   0.9080598343
O    0.7592823737  -2.5172011483  -1.2743325677
O   -2.9823099556   0.8606164171   2.4796010413
O   -5.2017166851   0.6689422555  -1.5903608765
N    3.7211147717  -1.0691310459  -0.7222376172
N    0.2713449402  -1.4824120916   0.6860986457
N    4.1806497986  -0.1617668809  -1.5714755936
N   -1.2839056430  -1.5879524448  -1.0391096345
N   -2.1188177184  -0.3733510665   0.7593593434
N   -3.2501719345  -0.4803537922  -1.3074403687
C    2.7005800647  -0.5854698842   0.0081036815
C    2.4914620737   0.7260180023  -0.4001232285
C    3.4574940691   0.9224493621  -1.3938273886
C    4.3358979864  -2.3845890853  -0.7312300231
C    1.4731926562   1.6772471787   0.0511311896
C   -0.0311548998  -1.9112700800  -0.5832579981
C    0.5988264656   3.8429907909  -0.3050842924
C   -2.2573696618  -0.7771628104  -0.4906348919
C    0.8593542706   5.0070083866  -1.2261648479
C   -3.0654533311   0.4303899616   1.2358694290
C   -4.1863504353   0.3223711208  -0.8210542414
C   -4.1503395665   0.8298106194   0.4723962163
C   -1.9028078661   0.4190154692   3.2996680754
C   -5.2580300622   0.1687532976  -2.9234487304
H    3.6446635221   1.8067006509  -1.9821140585
H   -0.4169200212  -0.8846584826   1.1663911797
H    4.7662892439  -2.6233740852   0.2369584355
H    5.1274007024  -2.3494793453  -1.4719639176
H    3.6141292567  -3.1448247687  -1.0146160319
H    0.7099683837   4.1381394159   0.7406984557
H   -0.4135781045   3.4557112718  -0.4405224434
H    0.1461582302   5.8012980717  -1.0043615446
H    1.8623893782   5.4137856211  -1.0904885366
H    0.7337313486   4.7296100236  -2.2736361106
H   -4.9194704972   1.4824684197   0.8596685699
H   -0.9423765077   0.7758693657   2.9277485348
H   -2.0830422883   0.8532445778   4.2796025135
H   -1.8841149122  -0.6675483615   3.3930616024
H   -6.1582497307   0.5955425575  -3.3585635181
H   -4.3938123282   0.4818201347  -3.5098320773
H   -5.3310794229  -0.9188097542  -2.9443585595
H   -1.4689427038  -1.8899372458  -1.9867829683
*