! 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    0.3412877173  -2.2481159866   0.7417379346
O    0.9272171990  -2.2784720150   2.0586848983
O   -0.6628918073  -3.2074611871   0.3440112938
O    1.8709570293  -1.0539880116  -2.8155291747
O    1.3003868839   0.5486692377   1.0476070300
O   -4.8035883963  -0.5314093470   0.0416617845
O   -4.5397162207   3.9939894104   1.0395433324
N    1.5434913040  -2.3276494124  -0.3612469261
N    2.5486920986   1.0315630321  -2.3139172243
N   -0.4491882087  -0.7922468797   0.5167964761
N   -0.7408633062   1.4891285470   0.8420990447
N   -2.7748213622   0.4441383689   0.4251768568
N   -2.6345100202   2.7430684772   0.9312736733
C    2.8599265054  -1.8509658372  -0.1694781115
C    3.3787300104  -0.8629270547  -1.0150044410
C    2.5338190530  -0.2926924387  -2.1075638707
C    3.6671213964  -2.4218619875   0.8060526890
C    4.7181954321  -0.5060655189  -0.8938982329
C    4.9863756908  -2.0206077179   0.9409990459
C    5.5214008099  -1.0733106949   0.0813815250
C    1.8319992069   1.5617321725  -3.4573790008
C    3.0308227537   2.0269528929  -1.3769163966
C    0.1174485426   0.4127308242   0.8235371325
C   -2.1123575626   1.5484167388   0.7246170550
C   -4.0972057575   0.5443060554   0.3332447255
C   -3.9534400646   2.8287898411   0.8357709612
C   -4.7646201039   1.7410712269   0.5325721837
C   -4.1282914169  -1.7719201252  -0.1508555337
C   -3.7342092182   5.1209187138   1.3728161040
H    1.2149231386  -2.2774896331  -1.3241629565
H    3.2762795487  -3.2012380930   1.4440440947
H    5.1428675677   0.2223859343  -1.5728780394
H    5.6039907839  -2.4739529201   1.7049427269
H    6.5599414631  -0.7823619518   0.1630874770
H   -1.4635771859  -0.8146239755   0.3476856591
H    0.7739495187   1.7163681633  -3.2345298242
H    1.9118301808   0.8999343122  -4.3152593211
H    2.2663344040   2.5215154418  -3.7297420384
H    2.2350426559   2.7458625926  -1.1748114485
H    3.3184012566   1.5861508025  -0.4298448304
H    3.8831612078   2.5717180288  -1.7860044224
H   -5.8394001910   1.8225533271   0.4611620671
H   -3.4277052592  -1.7262068787  -0.9853513791
H   -4.9050924348  -2.4952796765  -0.3842580001
H   -3.6100839840  -2.0935183059   0.7533594911
H   -3.0325744381   5.3664150691   0.5754137882
H   -3.1827838894   4.9633648120   2.2999418081
H   -4.4274678185   5.9473945928   1.5058919510
H   -0.2956597606   2.3698304770   1.0639992162
*