! 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    1.8496786841   1.0905047743  -1.0372962888
O    2.8097699034  -0.1903505984  -0.8306392942
O    0.8852620580  -2.0388116321  -0.8529692799
O    2.6797656807   2.2236407031  -0.7406826367
O    1.1412146672   0.9673715493  -2.2846018746
O   -4.3627392019   1.4327344984   3.8329100936
O   -3.5754329004   0.9889368087  -0.7200535814
O    2.1244118426   0.9441388427   1.9109495817
N    0.7090476058   0.9068936265   0.1324838440
N   -0.0988922808   0.9518188531   2.3045139683
N   -2.2265980439   1.1874880485   3.0704673671
N   -1.8334340771   0.9545069856   0.7573068423
C    2.8358132638  -1.1925898328  -1.7908744492
C    1.8502445370  -2.1825407766  -1.7682199432
C    3.8710954997  -1.2131042663  -2.7007236566
C    1.9513362681  -3.2257661199  -2.6841663513
C    3.9615329652  -2.2577871783  -3.6111551055
C    3.0014987062  -3.2558730100  -3.5938932334
C   -0.0886951742  -3.0686280450  -0.7193251377
C    0.9971143731   0.9368917892   1.4743550584
C   -1.4447308616   1.0371478317   2.0191100695
C   -0.9915562739  -2.7135205268   0.4333739556
C   -3.5260761996   1.2785100224   2.8248044720
C   -3.1391511829   1.0550788388   0.5235648028
C   -4.0610897454   1.2238658321   1.5421550558
C   -3.8422199316   1.4940426694   5.1582227394
C   -2.6353608915   0.8292587560  -1.7787698201
H    4.6129638438  -0.4247757700  -2.6824683780
H    1.2177470820  -4.0197267599  -2.7044559313
H    4.7744653495  -2.2854821776  -4.3233961739
H    3.0606275946  -4.0765240159  -4.2966176046
H    0.4041698780  -4.0283222138  -0.5333689773
H   -0.6673274975  -3.1623959237  -1.6439457050
H   -0.2802998678   0.8332758653  -0.1469872837
H    0.1302375877   0.9824304557   3.2895352178
H   -0.4328181950  -2.6099756389   1.3639620048
H   -1.5349532140  -1.7869387621   0.2492824333
H   -1.7269494508  -3.5062333402   0.5702441815
H   -5.1216484074   1.3045347530   1.3537342277
H   -3.1562879655   2.3315861591   5.2850528722
H   -4.7041566357   1.6370505926   5.8046487436
H   -3.3356177475   0.5695254418   5.4356583742
H   -3.2241284536   0.7912633830  -2.6913775510
H   -1.9477835634   1.6738216840  -1.8396336771
H   -2.0744880241  -0.1023043105  -1.6878183376
*