! 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    1.5131697242   0.2082650424   2.0237726746
O    1.3768358530   1.4696390667   2.7154614182
O    1.8019001194  -1.0125371007   2.7317327020
O    2.3390831834   1.3809324441  -1.7366867922
O    0.4259346814  -1.9424355926   0.2604270430
O   -5.8817570991   0.2716206929  -0.9227905940
O   -3.1827968118   2.9904058480   1.6974393510
N    2.6602212299   0.4242498127   0.8759782240
N    1.3931427422  -0.3360330109  -2.8487614607
N    0.0457014363   0.0704457747   1.2399665536
N   -1.5925453804  -0.9745928710  -0.0273658865
N   -3.7327649066  -0.3543544066  -0.4788370539
N   -2.3660181570   1.0339396139   0.8497703809
C    3.3097626102  -0.6232884443   0.1815177073
C    3.1421051070  -0.7671610728  -1.2008291650
C    2.2477766649   0.1702444886  -1.9475867166
C    4.1792744532  -1.4610634452   0.8670933405
C    3.9009339956  -1.7180534244  -1.8762122628
C    4.8935141404  -2.4320810794   0.1841649643
C    4.7700106348  -2.5518441646  -1.1919237686
C    0.6110600117   0.5650931816  -3.6708321096
C    1.0299846894  -1.7329719970  -2.9805886769
C   -0.3152173431  -1.0120005610   0.4883594885
C   -2.6018272687  -0.0492997751   0.1294748635
C   -4.7225305442   0.5161441338  -0.3410594630
C   -3.3682897584   1.8974371667   0.9822568912
C   -4.6049584300   1.6896518395   0.3956336402
C   -6.0345013603  -0.9239064552  -1.6824615663
C   -1.9146832859   3.2089900509   2.3112073666
H    2.5100195784   1.2631363747   0.3185413594
H    4.3210141492  -1.3366061392   1.9312921917
H    3.8167739799  -1.8077261249  -2.9518353323
H    5.5702461610  -3.0769538250   0.7289244856
H    5.3520799001  -3.2857608653  -1.7328045085
H   -0.6551377158   0.8108717498   1.3802910073
H    1.1072620877   1.5225199984  -3.7892952016
H   -0.3788813937   0.7370130954  -3.2421449438
H    0.4809117832   0.1235305990  -4.6579554272
H   -0.0563611952  -1.8264544549  -2.9350978627
H    1.3604316007  -2.1356495040  -3.9395228797
H    1.4438523724  -2.3386876483  -2.1835168375
H   -5.4209499484   2.3891801553   0.5031312889
H   -7.0574455720  -0.9082849677  -2.0494223366
H   -5.8870316242  -1.8137909905  -1.0704658475
H   -5.3502880267  -0.9540986329  -2.5305907871
H   -1.6701166892   2.4220864023   3.0255174949
H   -2.0059029716   4.1505472537   2.8462664829
H   -1.1190829787   3.3020445236   1.5710930179
H   -1.8440889096  -1.7900157822  -0.5705998767
*