! 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    1.4706368918  -2.1295405746   0.1237290526
O    1.7528943732  -3.2498338609  -0.7454837902
O    1.0870441098  -2.3616592280   1.5038714057
O    2.4204110635  -0.0126476752   3.3491425902
O    0.8931211240   0.6469207763   1.8522584465
O   -4.7143746118   2.4389052009  -1.7447050276
O    1.1148633778  -0.9421190595  -2.5649005596
N    0.2117343540  -1.2451262562  -0.5016669652
N   -0.8623763747   0.0431933375  -2.1052467108
N   -2.0603245013   0.0015538899  -0.1185923039
N   -2.7840694919   1.2489353860  -1.9774042696
N   -4.0502961222   1.2707100988   0.0135262128
N   -3.3170794400   0.0298988165   1.7881624495
C    2.8670737664  -1.0377012923   0.1024612084
C    3.0290517846  -0.0827360253   1.1063355712
C    3.8300386322  -1.2192969718  -0.8774638456
C    4.1821752193   0.6890565471   1.1118427395
C    4.9646881164  -0.4221775279  -0.8719179489
C    5.1399105939   0.5274351181   0.1205289527
C    1.9786689746   0.2081104064   2.1294510290
C    0.2227119164  -0.7396358713  -1.7717301593
C   -1.9424411117   0.4366017645  -1.3571212226
C   -3.1432264640   0.4443820347   0.5398805652
C   -3.8132518885   1.6294615285  -1.2316550614
C   -4.5552211191   2.9389856583  -3.0816196640
C    1.5269223601   0.2640368390   4.4314547145
C   -3.5902983335   4.0987366663  -3.1492946891
C   -2.4175341918  -0.8633783412   2.4772759501
H    3.7092848796  -1.9761259452  -1.6387515424
H   -0.5527049491  -0.9482980884   0.1260933040
H    4.3303438782   1.4334137447   1.8830881847
H    5.7131932399  -0.5547223928  -1.6408254529
H    6.0282595793   1.1443076136   0.1321831427
H   -4.2578948916   2.1337788734  -3.7538882860
H   -5.5565466509   3.2597118621  -3.3652998908
H   -4.1320100855   0.3718808168   2.2704578368
H    0.6269461159  -0.3470313613   4.3646402951
H    2.0687250511   0.0052642165   5.3363526041
H    1.2513436549   1.3178468235   4.4617221767
H   -3.8893997156   4.9052425919  -2.4790413372
H   -2.5710065638   3.8015616717  -2.9055353391
H   -3.5860901356   4.4966372915  -4.1650134029
H   -2.8125927089  -1.0356322716   3.4744717462
H   -1.4200096746  -0.4355805513   2.5763463685
H   -2.3356410280  -1.8282544072   1.9755078638
H   -0.8343527502   0.4138305439  -3.0463687430
*