! 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   -1.9844028707   0.8073936715  -1.2807681941
O   -2.6071438333   2.0249756413  -1.7457825769
O   -1.8669490138  -0.3191429076  -2.1793062290
O   -1.0160322553   2.7219256668   0.7065798408
O    5.6029751682   1.2323863447   1.0581137902
O    3.1233468645  -1.0277948031  -2.1491851985
N   -3.8229612614   0.9172595043   0.7840492704
N   -0.4343801366   1.1197255150  -0.7904747144
N   -4.3009266740   0.2126670380   1.7928271391
N   -1.8288827732  -3.2104566940   1.1029361458
N   -0.4772227675  -1.8570333121   0.0195657723
N   -0.7211145075  -3.7922522603   0.7350325543
N    1.1528999576   2.1145956291   0.5846050463
N    0.0948935404  -3.0138857972   0.0899999379
N    3.3740427771   1.6861658570   0.8224480006
N    2.1199034002   0.5238882435  -0.8037231669
C   -2.8053415738   0.2678692039   0.1750276734
C   -2.6231885616  -0.9328172853   0.8435490312
C   -3.5956079077  -0.8994949440   1.8474615044
C   -1.6569841207  -1.9872741973   0.6396270664
C   -4.4227813193   2.2056673404   0.4888927848
C   -0.1583773103   2.0314515302   0.1931168985
C    2.2606080717   1.4014137459   0.1728378964
C   -0.4102567042  -5.1783512643   1.0151609774
C    4.4508010706   1.0085520411   0.4487360088
C    3.2091218884  -0.1431201002  -1.1705276007
C    4.4371661480   0.0583507725  -0.5654243369
C    5.6576849225   2.1924115276   2.1101775156
C    1.8676950324  -1.2174268291  -2.8003922590
H   -3.7915433933  -1.6388143737   2.6071188799
H    0.3173649604   0.4767038197  -1.0787680669
H   -4.9836006633   2.1712094439  -0.4408204939
H   -3.6673467943   2.9813475899   0.4381316119
H   -5.1034626583   2.4278248763   1.3028523905
H   -1.2399325914  -5.6089394372   1.5627757757
H    0.4926832750  -5.2361551856   1.6157375192
H   -0.2677293981  -5.7187555934   0.0839029042
H    5.3230062065  -0.4837557958  -0.8615799368
H    6.6863351126   2.1845785844   2.4594166470
H    4.9981991479   1.9258518547   2.9353495196
H    5.4078107962   3.1923448793   1.7570077526
H    2.0468697906  -1.9608515781  -3.5718868984
H    1.5149991381  -0.2990532828  -3.2700244520
H    1.1115903795  -1.5949528287  -2.1130599557
H    1.3230950444   2.7809121993   1.3264181289
*