! 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    1.4941100210  -2.1624616458   0.3450903088
O    1.7147733124  -3.4160163336  -0.3408853674
O    1.0938976332  -2.1604120834   1.7402188645
O    2.5464264544   0.2973531829   3.2431643992
O    1.0857445938   0.8866129625   1.6530442600
O   -4.3753064016   2.3570992256  -2.3457306680
O    1.2031514629  -1.3875109873  -2.4997068691
N    0.2906647688  -1.3125518893  -0.4195161745
N   -0.7158772531  -0.2351906494  -2.2110842561
N   -1.8994789632   0.1089174280  -0.2441226766
N   -2.5744727009   1.0688564445  -2.2862178050
N   -3.8230291484   1.4772485273  -0.3241597471
N   -3.1421702734   0.5103289959   1.6313102659
C    2.9505100344  -1.1666062229   0.1776785376
C    3.1639173345  -0.0871826400   1.0346934398
C    3.9029532515  -1.5406011510  -0.7570878266
C    4.3571567855   0.6142108522   0.9389649599
C    5.0800533577  -0.8143005407  -0.8556650143
C    5.3056590832   0.2587191588  -0.0096867440
C    2.1317645508   0.4026805432   1.9991180709
C    0.3250774869  -1.0147245428  -1.7538362821
C   -1.7712286839   0.3317600792  -1.5413302522
C   -2.9512135876   0.7022575062   0.3335079608
C   -3.5803570283   1.6152082418  -1.6075524271
C   -5.4883394073   3.0201492297  -1.7277748350
C    1.6640608868   0.7574242808   4.2708259241
C   -6.2039903412   3.7993869663  -2.8010757047
C   -2.2859712907  -0.2982315594   2.4651712442
H    3.7409232470  -2.3920436676  -1.4018025197
H   -0.4570681919  -0.8804305475   0.1476521685
H    4.5445438868   1.4528573795   1.5965734240
H    5.8214431327  -1.0974821010  -1.5899376487
H    6.2263413298   0.8219870655  -0.0796943542
H   -6.1513886994   2.2823775178  -1.2719128399
H   -5.1301714607   3.6822909659  -0.9371390035
H   -3.9370745612   0.9689319776   2.0457064104
H    0.7364173013   0.1852689420   4.2757892770
H    2.1894281289   0.5947957274   5.2072275189
H    1.4390725513   1.8177995716   4.1602359838
H   -6.5894838750   3.1480404324  -3.5860216348
H   -7.0516852956   4.3200754573  -2.3553687798
H   -5.5559739948   4.5488031670  -3.2565697596
H   -2.2579779175  -1.3372438418   2.1348431140
H   -2.6827677030  -0.2768111190   3.4761782541
H   -1.2676213932   0.0880252611   2.4912952140
H   -0.6737007245  -0.0244368968  -3.1999817666
*