! 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 "WATER"
end
*xyz 0 1
S   -2.1641570572  -1.0915653028   0.9412184126
O   -1.7864796989   1.8196945422   0.9952758374
O   -1.7906119942  -0.7509253366   2.2996072655
O   -2.7503862772  -2.3939722205   0.6894091559
O    0.9287667437   3.2511995768   1.4471803784
O   -1.6714687388  -1.3369540865  -1.9459891243
O    5.0887527035  -1.1100327601  -2.3316445297
O    3.2928896226  -0.9037902174   1.7788985507
N   -0.7338721889  -0.9638512522   0.0841724383
N    0.5707776636  -1.1533498407  -1.8406569640
N    1.9315916136  -1.0336541408   0.0363814932
N    2.8208603296  -1.1257770011  -2.1424078134
N    4.2638317182  -1.0031077213  -0.2794131817
C   -3.2201052419   0.1301991176   0.2431826803
C   -2.9223683062   1.4947646228   0.3792074166
C   -4.3753492153  -0.2940360167  -0.4008622228
C   -3.8219536948   2.4204669911  -0.1475604892
C   -1.5367994162   3.1913556093   1.2966593978
C   -5.2614685217   0.6355944792  -0.9124757010
C   -4.9754403139   1.9869515649  -0.7811226044
C   -0.2920094249   3.3117640297   2.1456046484
C   -0.6838066462  -1.1707370979  -1.2631274131
C    1.8138746339  -1.0989221577  -1.2763895770
C    1.2868298977   1.9695337009   0.9795881309
C    4.0138869372  -1.0806314805  -1.5833851563
C    3.1888331665  -0.9798326567   0.4758668405
C    4.9479583580  -1.1928751392  -3.7513534825
C    4.5934272886  -0.8548481469   2.3688973049
H   -4.5865585708  -1.3485819817  -0.5014334997
H   -3.6327453176   3.4817291532  -0.0703642711
H    0.1429891333  -0.8671319033   0.6075051216
H   -2.3788761154   3.5999981734   1.8628844967
H   -1.4305466759   3.7751835578   0.3775074556
H   -6.1624710983   0.3068490195  -1.4100079008
H   -5.6589736749   2.7245862983  -1.1795585218
H   -0.3252501101   4.2983677472   2.6115238036
H   -0.3261323483   2.5712641918   2.9559049263
H    0.5581971355  -1.2412661881  -2.8488846909
H    0.7216186921   1.6735893822   0.0914434887
H    2.3428855542   2.0055090116   0.7099444120
H    1.1530057546   1.2057292789   1.7527461431
H    4.4283168889  -2.1026558003  -4.0472962344
H    5.9606455490  -1.2132280618  -4.1423691657
H    4.4241207597  -0.3256564174  -4.1499582618
H    4.4241261657  -0.7962648359   3.4396895366
H    5.1459130665   0.0244122895   2.0417932916
H    5.1664673943  -1.7522860011   2.1418920423
*