! 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    1.8200017791   1.8027285824  -0.6070665808
O    2.0497627441   0.7826836159  -1.8372052131
O    0.9712314608  -1.2981791181  -0.5341291508
O    2.5521598603   1.3437460073   0.5445500154
O    2.0254958595   3.1086573847  -1.1665746132
O   -1.0682887950  -0.3168760752   3.4644513531
O   -5.3854371999  -0.4510294344   1.7626215160
O   -0.6023653190   2.1830177318  -2.2697905903
N    0.2321878904   1.5973484215  -0.2339972221
N   -2.0182270600   1.3410952703  -0.7271771316
N   -1.5125666813   0.5130737964   1.3843514439
N   -3.7032390059   0.4548841593   0.5166067432
C    2.7864720155  -0.3811259451  -1.6622226538
C    2.1987862212  -1.4847984095  -1.0384561508
C    4.0633774729  -0.4288119272  -2.1813900237
C    2.9346666261  -2.6649068237  -0.9769974103
C    4.7873915036  -1.6109735967  -2.1126979641
C    4.2155014874  -2.7200144749  -1.5111807477
C    0.2260476670  -2.4159036327  -0.0560721524
C   -0.7750181937   1.7412555903  -1.1581410830
C   -2.4190656178   0.7476219066   0.4500082773
C   -0.3626246799  -3.2434063218  -1.1757854638
C   -1.9380675432  -0.0622387383   2.5059027988
C   -4.1142178115  -0.1237145674   1.6364964556
C   -3.2634744306  -0.4112619637   2.6988411032
C    0.2986988650   0.0413241011   3.2744945899
C   -6.2718207647  -0.2062262413   0.6731967444
H    4.4795315610   0.4510498576  -2.6553225796
H    2.5248320309  -3.5521128672  -0.5143961325
H    5.7850819527  -1.6592570239  -2.5263721915
H    4.7659189983  -3.6497040577  -1.4535400867
H   -0.5723484034  -1.9810989647   0.5428257604
H    0.8303141591  -3.0237506224   0.6225493121
H   -0.0022123295   1.1020942022   0.6404098406
H   -2.7542503424   1.4763832537  -1.4082098699
H    0.3968717233  -3.7135748399  -1.8009090586
H   -0.9741571982  -4.0387703815  -0.7480498242
H   -1.0045473112  -2.6369487443  -1.8155136632
H   -3.6100910478  -0.8828150312   3.6067415372
H    0.4189408527   1.1151783812   3.1275000302
H    0.8072028738  -0.2462842853   4.1905909383
H    0.7485394386  -0.5006160680   2.4408975510
H   -7.2436133167  -0.5660205777   1.0008024211
H   -6.3421113946   0.8560467678   0.4396563030
H   -5.9703094401  -0.7519778707  -0.2209649660
*