! 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   -2.0889327742   0.8602011670  -1.3434772086
O   -2.7865718081   2.0500793660  -1.7694432034
O   -1.9900565056  -0.2758440295  -2.2317438237
O   -1.0603118752   2.8467174566   0.5502117286
O    5.3476410995   0.7955362255   1.2947489482
O    2.9560967855  -1.1380774594  -2.1812149528
N   -3.8073903161   0.9062947877   0.8232476803
N   -0.5242187344   1.2352510744  -0.9569727902
N   -4.1602393941   0.2205258781   1.8943863724
N   -1.4213115305  -3.0087855181   1.2384685953
N   -0.3380852838  -1.6444200822  -0.1002209819
N   -0.3054284120  -3.5182730454   0.7930215765
N    1.0867650150   2.1608236887   0.4387285102
N    0.3537825998  -2.7303167368  -0.0032254238
N    3.2200572178   1.4940517572   0.8553624801
N    2.0082541375   0.5081776287  -0.9107889417
C   -2.7848172448   0.3075422754   0.1747053665
C   -2.4624324523  -0.8393832505   0.8851955107
C   -3.3669444745  -0.8294071351   1.9526589652
C   -1.4253263543  -1.8218433533   0.6625573351
C   -4.5282700444   2.1292883788   0.5175856234
C   -0.2252983111   2.1332248781   0.0374923317
C    2.1480609188   1.3451573437   0.1004583522
C    0.1445180280  -4.8491921693   1.1291737711
C    4.2461335699   0.7043244489   0.5722104265
C    3.0425432566  -0.2806728334  -1.1825486696
C    4.2212389332  -0.2306498979  -0.4561091257
C    5.3849110013   1.7208034283   2.3779607614
C    1.7898505211  -1.1382423792  -3.0016956960
H   -3.4531672266  -1.5426046320   2.7573626355
H    0.2101647890   0.5671341257  -1.2334913291
H   -3.8488558803   2.9735833290   0.4586345340
H   -5.2260621133   2.2878124845   1.3327975991
H   -5.0836561437   2.0337913194  -0.4112629396
H   -0.5510165137  -5.5829424092   0.7295982786
H    0.2058505286  -4.9511092929   2.2091194827
H    1.1256270329  -4.9966227368   0.6904525718
H    5.0633393598  -0.8700073167  -0.6775452131
H    6.3702097112   1.6102193799   2.8232949843
H    4.6258240728   1.4951598430   3.1272830997
H    5.2585980077   2.7486035186   2.0376236656
H    0.8971487664  -1.4195827175  -2.4440464197
H    1.9739552589  -1.8843261126  -3.7704683553
H    1.6345750229  -0.1701018309  -3.4792640488
H    1.2715200421   2.8062777454   1.1956508343
*