! 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   -2.9484437182  -0.0021725805   0.4549203686
O    0.1118213928   1.1852945022  -1.3928180169
N   -1.5921878223  -0.1018310978  -0.5569061167
C    1.7729633332  -1.9764137427   0.0356062128
C    0.4457026737  -1.9287489558   0.7862855454
C    2.9310629702  -1.3729624779   0.8306732234
C   -0.7527177906  -2.3793437407  -0.0416228779
C    2.9537840935   0.1556010535   0.8432339863
C   -1.1932481090  -1.3840017987  -1.1088325190
C    3.4273014658   0.7685360528  -0.4699296382
C    3.3818940228   2.2884580232  -0.4608626336
C   -0.8902398848   1.0722987426  -0.7004200947
C   -1.5512322060   2.1037473361   0.0886074045
C   -2.6403210772   1.6611723903   0.7338852518
H    1.6868524267  -1.4676147145  -0.9285241173
H    1.9977997097  -3.0214663920  -0.1991758283
H    0.2621311414  -0.9228822828   1.1772321464
H    0.5233474980  -2.5737425555   1.6664799281
H    3.8816313270  -1.7340577874   0.4249726007
H    2.8859302898  -1.7489130405   1.8581734763
H   -1.5975454797  -2.5942270278   0.6199018676
H   -0.5278691752  -3.3235267248  -0.5461489261
H    3.6109296920   0.4993494203   1.6485930286
H    1.9583437035   0.5437075545   1.0832381514
H   -2.0201928753  -1.7957810165  -1.6910712277
H   -0.3891455362  -1.1751520586  -1.8129321378
H    4.4490718433   0.4313758547  -0.6732951082
H    2.8130385489   0.4020412121  -1.2953050410
H    3.7513860486   2.7061567906  -1.3992155731
H    2.3605508236   2.6467698142  -0.3232049336
H    3.9921253056   2.7044147118   0.3440280101
H   -1.1830794187   3.1177529240   0.1310774078
H   -3.3062684668   2.2223589117   1.3733657681
*