! 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    1.5370394523  -0.9200752173   0.1272349530
O    2.3428910850  -1.9685464619   0.7223440175
O    1.9065783630   0.4681262051   0.3543122158
O    2.6388423903   2.7347084176  -1.8629864154
O    0.8544623660   1.5590265198  -2.4953066660
O   -0.3619152933  -3.2290403268   0.3572606090
O   -2.2142445767   2.5634487689   1.8563041978
O   -5.7653460288  -0.1502436548   3.1162329311
N   -0.0234253963  -1.0026333759   0.6878498303
N   -2.0308196871  -2.0023566718   1.2581805706
N   -2.0957106249   0.3000673213   1.5644836889
N   -3.8984467370  -1.0873617238   2.1862782820
C    1.4035137392  -1.2155158955  -1.6403970382
C    2.6929478887  -0.8038078276  -2.2832103677
C    3.0169299106   0.5360010782  -2.5412682679
C    3.6353669247  -1.7897051171  -2.5500075320
C    4.2639874151   0.8498899526  -3.0746442891
C    4.8699511880  -1.4710667772  -3.0947952383
C    5.1835894079  -0.1478855584  -3.3592408611
C    2.0435614777   1.6363663433  -2.2940451758
C   -0.7665331131  -2.1494255499   0.7380034462
C   -2.6951149682  -0.8719228108   1.6890581016
C   -2.7700779625   1.3693179653   1.9749595144
C   -4.5559032896  -0.0122309763   2.6005144071
C   -4.0377728976   1.2757845363   2.5205674865
C    1.8158798351   3.8820122938  -1.6420290695
C   -0.9180370829   2.6670392110   1.2687385869
C   -6.3349793419  -1.4541944520   3.2132127810
H    0.5386803078  -0.6618746145  -1.9968793964
H    1.2136461927  -2.2807329398  -1.7676320073
H    3.3952076777  -2.8229075467  -2.3345722554
H   -0.4954067183  -0.1262247619   0.9613981358
H    4.5223224301   1.8782481194  -3.2862578171
H    5.5841774498  -2.2554636167  -3.3053737139
H    6.1433071019   0.1128816089  -3.7837795833
H   -2.5556376542  -2.8641905503   1.3269525506
H   -4.5876454974   2.1422290773   2.8577991101
H    1.3286921692   4.2080485846  -2.5608352814
H    1.0600006943   3.6868393000  -0.8809575146
H    2.4828328516   4.6636908080  -1.2908959281
H   -0.6871720442   3.7286708144   1.2591686236
H   -0.1640480437   2.1497583669   1.8626620445
H   -0.9092339736   2.2906429418   0.2446560061
H   -7.3160724194  -1.3113539322   3.6576405257
H   -6.4498208137  -1.9179533469   2.2338650619
H   -5.7430279828  -2.1064311298   3.8548966332
*