! 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   -0.8439212094   2.0766577337  -0.9220161582
O   -2.8795117777  -0.8103117571   0.5913668344
O   -0.9044393511   3.2090608834  -0.0268612559
O   -0.4130103693   2.2302669510  -2.2896906029
O   -0.0056549916  -0.7152471414  -1.5370625579
O    2.7568251155   2.3766606261   3.1846635963
O    5.3371557306  -1.4331584080   2.5781937685
N   -2.3224537870   1.3723606593  -0.9247154903
N    0.1879873384   1.0412427711  -0.1142801369
N    1.6285192243  -0.7754752331   0.0180853303
N    2.1713972758   0.8318748587   1.6075012243
N    3.4764327598  -1.1078491312   1.2986513496
C   -2.5716761620  -2.9101598327  -0.4206771297
C   -3.3796150408  -3.7412600802   0.5588057613
C   -1.9426151858  -3.5030133807   0.8115149387
C   -2.8382093137  -1.4568228113  -0.4436034446
C   -3.0765147912  -0.8082283464  -1.7590860668
C   -2.7974695377   0.5511313416  -1.9716736224
C   -3.6113909006  -1.5521155411  -2.8093451621
C   -3.0352261237   1.1217452346  -3.2144729650
C   -3.8478139929  -0.9812167029  -4.0479245546
C   -3.5461493283   0.3563535514  -4.2506144346
C    0.5618308728  -0.1765146865  -0.6115620599
C    2.4555555565  -0.3185422078   1.0209142272
C    2.9961614377   1.2341290525   2.5694884043
C    4.2909900478  -0.6942360485   2.2585980999
C    4.1024629966   0.4952032908   2.9532820945
C    1.6300488165   3.1543188473   2.7886376949
C    5.5692797928  -2.6433103892   1.8629205393
H   -2.3274227897  -3.3807268628  -1.3627046823
H   -4.1037815233  -3.2146812294   1.1674701109
H   -3.6990202727  -4.7155312697   0.2134620017
H   -1.2490834101  -4.3163678649   0.6446757521
H   -1.6656384955  -2.8217064872   1.6053046292
H   -3.8627448134  -2.5932007456  -2.6570919396
H   -2.8432929782   2.1739536391  -3.3692810563
H   -2.6234564814   1.0845917707   0.0042797036
H   -4.2684333487  -1.5767688555  -4.8467373946
H   -3.7271680490   0.8168492426  -5.2126888169
H    1.8856262898  -1.6742061036  -0.3686517547
H    4.7735309866   0.8228421243   3.7338384454
H    0.6941135232   2.6123304848   2.9281187105
H    1.7150582775   3.4891239886   1.7539853432
H    1.6315808734   4.0251024332   3.4389720445
H    6.4798611056  -3.0621011384   2.2834623924
H    5.7173844718  -2.4612273152   0.7983343035
H    4.7533439098  -3.3539709899   1.9950002059
H    0.7253947670   1.4196003657   0.6772110467
*