! 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    0.5900819566  -0.2953496244  -1.4244303723
O    0.9488406686   1.0744609378  -1.0950231848
O    0.1748164882  -0.6117780050  -2.7757136329
O    3.7867506652   2.2043315984  -0.1469790165
O    3.2670130239   0.3732912939   1.0116336458
O   -1.0539524730  -2.7727800869  -1.0336593771
O   -5.9810720471  -0.3360751219   2.9495242050
O   -2.3554296787   2.4594801985   2.1687637640
N   -0.6239703056  -0.6495234969  -0.3429973065
N   -2.4950892830  -1.7932495284   0.4032909200
N   -4.2310999101  -1.0731511862   1.6860323578
N   -2.3995220701   0.3546015373   1.2878320288
C    1.9388715365  -1.3874822665  -0.9632694892
C    3.1691099252  -0.9332444082  -1.6895981435
C    3.9265032910   0.1720898129  -1.2778561357
C    3.5087659810  -1.5801108912  -2.8718625308
C    5.0126159725   0.5853268350  -2.0439877157
C    4.6011428001  -1.1731127638  -3.6219824459
C    5.3564561632  -0.0893910498  -3.2049887900
C    3.6111254942   0.9018766719  -0.0172705554
C   -1.3634496649  -1.8003487885  -0.3801738692
C   -3.0573757567  -0.7850273090   1.1573206937
C   -4.8003703057  -0.1146208495   2.4031416657
C   -2.9786184129   1.3067190611   2.0121041961
C   -4.2148157539   1.1299697383   2.6096820073
C    3.5195227306   3.0155771212   0.9962792957
C   -6.6064328325  -1.6001350876   2.7457872624
C   -1.0815222925   2.6442942383   1.5549909581
H    1.6443076121  -2.3928849606  -1.2617500390
H    2.0295816688  -1.3565457066   0.1198193688
H    2.9122830576  -2.4189407533  -3.2070875604
H   -0.9696728906   0.1133474064   0.2591315330
H    5.6073093069   1.4328914497  -1.7312736288
H    4.8546492514  -1.6989387859  -4.5328082204
H    6.2102773728   0.2379666069  -3.7828069891
H   -3.0302893332  -2.6510999650   0.3708847569
H   -4.6902141300   1.9033378310   3.1951970693
H    2.4744258234   2.9397357373   1.2990520026
H    4.1599426991   2.7511239058   1.8377404720
H    3.7298772816   4.0371587650   0.6925734034
H   -6.0160362622  -2.4148029672   3.1652285613
H   -7.5584997034  -1.5434297031   3.2669428420
H   -6.7877272177  -1.7955500188   1.6888587312
H   -0.7618716439   3.6438017189   1.8381682238
H   -0.3505110497   1.9219324788   1.9204865590
H   -1.1463737967   2.5915109529   0.4677142609
*