! 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    0.0309116186   0.7365514056   1.0492044589
S    5.3793237896   2.5448849047   0.6444809930
O   -1.0133299235   1.7433001401   1.1134069378
O    0.9357956660   0.5758200577   2.1683533582
O   -1.4204522190   3.0249051398  -1.8186119736
O    4.6348148938   3.4866525971  -0.1817291872
O    6.7890741686   2.8016296557   0.9135714173
O   -1.8487809845   0.8311317940  -1.7019779363
O    1.0454378982  -2.0147132727   0.6904907122
O   -4.7112530648  -5.5885628901   0.2145543645
O   -5.1522420576  -0.9819122480   0.5438165252
N    5.2052200920   1.0457134733  -0.0387955460
N   -0.7885713746  -0.6796774983   0.7933252633
N   -0.9905078494  -2.9711822750   0.5025794250
N   -2.8422361960  -4.2803671690   0.3578864102
N   -3.0730552424  -1.9370730327   0.5197036322
C    0.9893527035   1.0259813872  -0.4122763569
C    3.1647041700   1.1681257332  -1.4185978929
C    4.6489368901   0.9342430869  -1.3789942954
C    2.3544906736   0.8115778997  -0.3480121779
C    0.3937185484   1.5924968120  -1.5383844853
C    2.5780781666   1.7356983751  -2.5402036233
C    1.2088899514   1.9445147231  -2.6030094332
C   -1.0829284325   1.7614171804  -1.6766879902
C    4.5594668578   2.3916005761   2.2062035276
C   -0.1617294357  -1.8890512694   0.6664888489
C   -2.3671002068  -3.0531196770   0.4594217882
C   -2.8141541966   3.3178491440  -1.9794879631
C   -4.1626407424  -4.3898111938   0.3154088290
C   -4.3962412310  -2.0641333055   0.4788788886
C   -5.0175091119  -3.2958932084   0.3730193327
C   -3.8657506286  -6.7358829652   0.1645924450
C   -4.5268644227   0.2975175064   0.6331333638
H    5.1470091396   1.5805302154  -2.1044500713
H    4.8551033012  -0.0896627518  -1.6927202541
H    2.7972594183   0.3786416735   0.5376797448
H    3.1940351596   2.0347933633  -3.3786087530
H    0.7783742199   2.3880526218  -3.4906810749
H    6.0117125975   0.4543194603   0.1255656921
H   -1.8130074837  -0.6539571356   0.6805187633
H    4.6556778968   3.3416084664   2.7301689200
H    5.0304823911   1.6032589323   2.7892337667
H    3.5069132102   2.1644217011   2.0538090002
H   -3.2273082835   2.8215833232  -2.8579461157
H   -2.8756856616   4.3942562767  -2.1076574180
H   -3.3795268967   3.0263010820  -1.0927109000
H   -6.0921357525  -3.3987289417   0.3393440968
H   -4.5343192918  -7.5877273553   0.0794006451
H   -3.2709694028  -6.8372471424   1.0716389999
H   -3.2040969986  -6.7123700071  -0.7003744774
H   -3.9108492596   0.5011666557  -0.2414890262
H   -5.3383336303   1.0185713414   0.6717431627
H   -3.9287849240   0.3918401941   1.5398502273
H   -0.5062225806  -3.8555888769   0.4240688328
*