! 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    0.0700890809  -2.8070713247  -0.0724972092
O   -0.5151194273  -3.3030884671  -1.3164485670
O   -1.2520203663  -1.9353965514   0.5414054472
O   -2.9711364223   1.2715455933   0.6313120116
O    2.7794288635  -2.0442084561   0.7828570376
O   -0.4368749614   1.9106008403  -2.8977070850
O    3.5133515804   4.1392620350  -1.9204099629
N   -4.0661972252  -0.7019780955   0.8062723924
N    0.9789061107  -1.4591674089  -0.4762093856
N   -0.0577952273  -1.6284630167   2.4649786109
N    2.7965696668  -0.0373345811  -0.2504636362
N    1.1452738912   0.9204139162  -1.5807970255
N    3.1562543091   2.0460728281  -1.0845478009
C   -1.0862635322  -1.2967727318   1.7231005964
C   -2.0173884634  -0.3161478096   2.0607543201
C   -3.0717193650   0.1449304801   1.1023250442
C   -1.8180837372   0.3373460187   3.2655393372
C   -0.7505973837  -0.0218565798   4.0773143656
C    0.1076975862  -1.0064568723   3.6281862277
C   -4.2748583971  -1.9822467720   1.4445128282
C   -5.0467705887  -0.3576501606  -0.2002813556
C    2.2139479550  -1.2441344298   0.0705945277
C    2.3333986062   1.0165888834  -1.0077884623
C    0.7423435611   1.9582374017  -2.3069344731
C    2.7411812179   3.0743659905  -1.8098205321
C    1.5166039246   3.0943067941  -2.4676267336
C   -1.2709046231   0.7747495221  -2.6902673464
C    4.7609131305   4.1609946032  -1.2330256363
H   -2.4980544602   1.1213296515   3.5725472697
H    0.5969785558  -0.7256543602  -1.0932281061
H    0.9647929360  -1.3094521597   4.2165955690
H   -5.3095370327  -2.0532079421   1.7836013790
H   -4.0873728806  -2.8059684182   0.7537115067
H   -3.6411870564  -2.1075454672   2.3175720370
H   -4.7495024976   0.5329142542  -0.7439366624
H   -6.0236999394  -0.1780684272   0.2522615748
H   -5.1471980283  -1.1789558956  -0.9107654156
H    3.7153766050   0.1000176096   0.1498200351
H    1.1880739630   3.9391134678  -3.0551080713
H   -2.1665141122   0.9551890716  -3.2788114090
H   -1.5556508106   0.6747017791  -1.6419699515
H   -0.8029532193  -0.1461523650  -3.0404486829
H    5.1990042229   5.1310172684  -1.4531662800
H    5.4309430737   3.3768786907  -1.5858269262
H    4.6304083035   4.0635484253  -0.1551654573
H   -0.5820074468   0.4626738234   5.0280841142
*