! 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    0.7799321196   0.6177390310  -0.6894821608
O    1.7099299500   0.8952856244   0.3880352783
O    0.2278915295   1.7253617391  -1.4493437467
O    4.7706225040   0.3523618542   0.4842961271
O    3.7785286738  -1.5650210346  -0.0797732370
O    0.5053020538  -1.8574232622   0.9788256134
O   -5.8076768151  -1.0625484732   3.3128851408
O   -4.3671030472   2.0014218321   0.1366206312
N   -0.5692841395  -0.1697951517  -0.1021779848
N   -1.6676412310  -1.4885844848   1.4628828628
N   -3.7395179972  -1.2865955435   2.3762762598
N   -3.0184870642   0.2657427039   0.7548310090
C    1.5313854515  -0.5573464079  -1.8180143969
C    2.7584703809   0.0774257124  -2.4018406809
C    3.9615846473   0.1847529181  -1.6929105485
C    2.6659858482   0.6595945651  -3.6608750300
C    5.0401621408   0.8552838209  -2.2611494203
C    3.7515989319   1.3050583366  -4.2324026479
C    4.9417844215   1.4028475546  -3.5306503625
C    4.1356898631  -0.4470939438  -0.3541538181
C   -0.4978602324  -1.2054498077   0.7943405411
C   -2.8588020772  -0.7976350447   1.5238482371
C   -4.8857477622  -0.6287006326   2.4736473500
C   -4.1687638442   0.9221593297   0.8694795569
C   -5.1698762709   0.5141439496   1.7344226761
C    4.9989012576  -0.1391329008   1.8044850504
C   -5.5374860727  -2.2263430056   4.0893957960
C   -3.3256239088   2.4515537329  -0.7262577404
H    0.7850495705  -0.7693364355  -2.5836847796
H    1.7313524894  -1.4698865039  -1.2612089930
H    1.7321704233   0.5990145912  -4.2048621234
H   -1.4627291048   0.3414132111  -0.1520994194
H    5.9724083159   0.9385889385  -1.7190964664
H    3.6629094495   1.7372655128  -5.2201194965
H    5.7940071823   1.9072698243  -3.9656639424
H   -1.6090536789  -2.2883277045   2.0796568750
H   -6.1039860027   1.0479428795   1.8298282428
H    5.4836832419   0.6701518967   2.3433324769
H    4.0623664913  -0.3911683055   2.3013939144
H    5.6528401957  -1.0111435448   1.8004986930
H   -4.6691107064  -2.0895428006   4.7336562596
H   -6.4193841046  -2.3786694321   4.7059682797
H   -5.3834904682  -3.1036377191   3.4612512267
H   -3.0858966790   1.7124260129  -1.4904602809
H   -3.7110017920   3.3442757134  -1.2111183721
H   -2.4268870802   2.7153216442  -0.1691021033
*