! 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   -2.4090400701  -1.4291600544   0.7403371820
O   -1.5017124803   1.3106877907   0.9935350810
O   -2.0436460941  -1.2956822946   2.1355388187
O   -3.1569450736  -2.5920571967   0.3120705151
O    1.2617249111   3.3901724114   1.8553522936
O   -1.8119414740  -1.5821015871  -2.1509524114
O    4.8897319215  -0.5827509579  -2.2807534136
O    2.9288710057  -0.5917441898   1.7576673376
N   -0.9443036472  -1.3907499944  -0.0619071673
N    0.4168587135  -1.3120845798  -1.9499088918
N    1.6726558050  -0.9647115573  -0.0288567297
N    2.6510756614  -0.9606300029  -2.1688492758
N    3.9833520260  -0.5880135462  -0.2590313437
C   -3.2558826939   0.0109208736   0.1830482512
C   -2.7020559087   1.2782640464   0.4163003253
C   -4.4836384701  -0.1329436382  -0.4456764752
C   -3.4214261815   2.4008995302   0.0180328221
C   -0.8275877097   2.5476259544   1.1698668250
C   -5.1886205130   0.9910177445  -0.8405985358
C   -4.6528032399   2.2476737313  -0.6014756431
C    0.5766140663   2.1908973706   1.6120705475
C   -0.8567163582  -1.4414504280  -1.4223784073
C    1.6159473355  -1.0729078264  -1.3437251431
C    2.6179818476   3.1835370120   2.1597604324
C    3.7998222842  -0.7195772372  -1.5691589544
C    2.8884449159  -0.7174116254   0.4555177128
C    4.8045124302  -0.6828883415  -3.7025404141
C    4.1855582348  -0.3384109399   2.3858071801
H   -4.8899602289  -1.1177298058  -0.6285535718
H   -3.0358004547   3.3969592803   0.1863150051
H   -0.0955232121  -1.1925411414   0.4812740703
H   -1.3351657723   3.1563161398   1.9247248984
H   -0.7935786773   3.1095505006   0.2314877923
H   -6.1461793240   0.8839349101  -1.3303025015
H   -5.1977771494   3.1325501733  -0.9028721628
H    0.5425510728   1.5594586546   2.5106683209
H    1.0640880825   1.6092674324   0.8189185123
H    0.4512248593  -1.3714947611  -2.9596806985
H    2.7513925581   2.5574977270   3.0502505279
H    3.1601377995   2.7202699019   1.3259374863
H    3.0695914053   4.1555684409   2.3570490891
H    5.8165644785  -0.5281953123  -4.0659726231
H    4.1503453210   0.0830789737  -4.1178555514
H    4.4549050451  -1.6665700590  -4.0143372382
H    3.9708839871  -0.2642001107   3.4480706473
H    4.6311000568   0.5932749532   2.0385866759
H    4.8860218342  -1.1554528750   2.2154453262
*