! 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   -2.1260531211   1.7166558675   0.6054146104
O   -1.9617875680   1.6063242202   2.0358110208
O   -2.8176669150   2.8552636250   0.0501605994
O   -1.2542811943   1.6451894004  -2.1889443144
O    4.8782694016  -1.0989769478  -1.4977367080
O    2.9558444244   0.6240589499   2.3568316060
N   -4.0428061466   0.2055475851  -0.6851682292
N   -0.5926634526   1.6207758323  -0.0171416990
N   -4.3327358288  -1.0237101065  -1.0705560648
N   -0.6060701721  -2.7048641303   0.1702718515
N   -0.4072499692  -0.9936385093   1.5356419535
N    0.4688485568  -2.7695482999   0.9070988940
N    0.8837141250   1.0823953704  -1.7334858102
N    0.6107023985  -1.7668422755   1.7218007666
N    2.8924583828   0.0187816659  -1.6240293389
N    1.9142201916   0.8859073031   0.3391329300
C   -2.8702788478   0.2459951298  -0.0176774926
C   -2.3793709478  -1.0507649232   0.0288769897
C   -3.3460641813  -1.7925480552  -0.6597866357
C   -1.1490838847  -1.5731956778   0.5806738559
C   -4.9627506131   1.2741135754  -1.0288548164
C   -0.3806343479   1.4752758508  -1.3680561590
C    1.9442421239   0.6519173399  -0.9604590163
C    1.4300603740  -3.8437533821   0.8121393304
C    3.9033126071  -0.4405360424  -0.8989677935
C    2.9325579126   0.4182350628   1.0559160633
C    3.9842837838  -0.2746255059   0.4783995164
C    4.7930285988  -1.3295176465  -2.9013353062
C    1.9055566684   1.3718653073   2.9660502735
H   -3.3531418901  -2.8534077410  -0.8546532861
H    0.1862755584   1.4002358703   0.6198130612
H   -4.5116884061   1.9594058790  -1.7408980638
H   -5.2810940291   1.8160953188  -0.1432918740
H   -5.8276798681   0.8044241200  -1.4847007728
H    2.2341079009  -3.6416284311   1.5119312035
H    1.8259154395  -3.8913382501  -0.1990923316
H    0.9527346933  -4.7874524403   1.0625321935
H    4.8106814592  -0.6572189288   1.0594185009
H    5.6812088914  -1.9007511921  -3.1583580958
H    4.7900474332  -0.3971517435  -3.4657768822
H    3.9070890626  -1.9092788479  -3.1615357990
H    2.1687580347   1.4408059160   4.0183418279
H    0.9428483749   0.8686049890   2.8766573226
H    1.8356842239   2.3786515856   2.5524677063
H    0.9939154425   0.9308851579  -2.7279828918
*