! 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   -2.0975190902   0.5934500533   1.7181245339
O    4.7534187630  -0.5906082466  -0.2927886526
O   -2.7749586658   1.8316187275   1.3896369348
O   -2.0867512797   0.1114297431   3.0806344755
O    1.3174952194   2.3956139642  -0.0500085741
O    0.1992397517  -1.2629865025   1.6816878014
O   -3.9653722499   1.3893296453  -1.8388372543
O   -1.7710194151   1.3698023500  -1.4144445953
N    3.2614910315   1.1533461134  -0.3365175260
N    1.6149869327   0.1863001729   0.6581284558
N   -0.5208310626   0.8441796320   1.2261145710
N    2.6206555014  -0.7510034068   0.6066505567
C   -2.7226467892  -0.6934403973   0.6720047587
C    3.5723001471  -0.1317584056   0.0075956826
C   -3.1339213324  -0.4179098132  -0.6341888178
C    1.9808457239   1.3844951128   0.0721904960
C    0.4012310736  -0.1651365423   1.2327523406
C    5.0287393312  -1.9688092769   0.0326209367
C   -2.9032049547  -1.9477768825   1.2320460983
C    6.4144784728  -2.2975377866  -0.4653290870
C    4.1099687603   2.0913025932  -1.0366174718
C   -3.7360680436  -1.4317377346  -1.3660868364
C   -3.4861740280  -2.9546267082   0.4772121331
C   -3.9031642637  -2.6954369546  -0.8165918985
C   -2.8684101917   0.8850438835  -1.3156915729
C    6.5786128162  -2.1637946109  -1.9713136529
C   -3.8364918512   2.6042164726  -2.5854521490
H   -0.3231191746   1.7194476621   0.7378002486
H    4.2762246530  -2.6035125936  -0.4422597174
H    4.9554853874  -2.1010403791   1.1141835924
H   -2.6030358367  -2.1475570801   2.2501127879
H    7.1493080389  -1.6799474407   0.0573187637
H    6.6114799722  -3.3283379757  -0.1609317635
H    4.3409383849   1.7281189921  -2.0357547059
H    3.5825574488   3.0367122368  -1.1221928888
H    5.0323212791   2.2567270286  -0.4848434650
H   -4.0634151280  -1.2440076958  -2.3798182506
H   -3.6198330761  -3.9359837962   0.9107174667
H   -4.3654561463  -3.4759964426  -1.4053868201
H    5.8533009702  -2.7792051241  -2.5071044219
H    6.4546803008  -1.1342464250  -2.3082622456
H    7.5730181287  -2.4873332395  -2.2796953707
H   -3.1905081597   2.4693459791  -3.4527779401
H   -3.4488179996   3.4106186823  -1.9635691624
H   -4.8396061149   2.8545676710  -2.9173199182
*