! 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   -0.7489109064   1.1755132813  -1.6726624433
O   -3.4547007842  -1.7068573612  -1.7803696459
O   -0.8007857846   2.5748796497  -1.3124799804
O   -0.5470320491   0.7919390497  -3.0481632029
O    0.1358053993  -1.6164904072  -1.1924983504
O    3.5976009894   3.1874063954   0.8728846213
O    6.1869721899  -0.5790999983   1.6883203597
N   -2.0988555932   0.3926657520  -1.2019915952
N    0.4679055257   0.5805333699  -0.7071184356
N    2.0204612360  -1.0322864070  -0.0946234646
N    2.7835219489   1.1069054088   0.4012988649
N    4.0936446526  -0.8093231664   0.8115325789
C   -5.1949478475  -2.5221530005  -0.4499159861
C   -5.0280722783  -3.9930109193  -0.7836679054
C   -5.8889085937  -3.1450507480  -1.6344666149
C   -4.0376997561  -1.6380962185  -0.7028774122
C   -3.5869471027  -0.6950641839   0.3499698582
C   -2.6151400554   0.3013452741   0.0870574586
C   -4.0981582692  -0.7935544390   1.6473245099
C   -2.2260937356   1.1672886927   1.1079513463
C   -3.6898009632   0.0496762662   2.6609060122
C   -2.7559895997   1.0349699585   2.3786393586
C    0.8230713543  -0.7449347111  -0.7091968746
C    3.0020950627  -0.1974460556   0.3938153308
C    3.7661782527   1.8787803008   0.8557757881
C    5.0645957242  -0.0291257957   1.2644991497
C    4.9645618255   1.3571517308   1.3123249164
C    2.3724177630   3.7334172457   0.3903747550
C    6.3175047421  -1.9975189403   1.6455675075
H   -5.8256315699  -2.3013360444   0.3976331975
H   -4.0660251715  -4.3012539064  -1.1725350753
H   -5.4886502052  -4.6939342023  -0.1004131950
H   -6.9624319003  -3.2494148983  -1.5491791965
H   -5.5329784449  -2.8765621329  -2.6202706665
H   -4.8223591020  -1.5590835607   1.8841118469
H   -1.5178544532   1.9614505735   0.9274282443
H   -2.3712819847  -0.3968013607  -1.8033177796
H   -4.0987291201  -0.0569510716   3.6558777952
H   -2.4320691136   1.7169655958   3.1537047138
H    2.2527907709  -2.0168710235  -0.0781233559
H    5.7662527749   1.9833669376   1.6757069887
H    1.5226576681   3.4115480237   0.9937650538
H    2.2026611093   3.4839428004  -0.6576980236
H    2.4762066834   4.8115404847   0.4793008977
H    7.3110207196  -2.2116160339   2.0308471013
H    6.2375600445  -2.3805161588   0.6281143967
H    5.5754551725  -2.4903272886   2.2739659256
H    1.1587905955   1.2455722441  -0.3265559703
*