! 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    1.8858998098  -0.2070643284  -1.4919068333
O    1.9184067285   1.2444430830  -1.5066575156
O    2.2738656342  -0.9451556915  -2.6752117802
O    2.7826560142   2.2551113036   1.5062433940
O    0.8773162940   1.0875430078   1.3908688157
O   -2.8208263286   2.4114981103  -0.1980125068
O    0.5933615318  -2.8239263791  -1.0182821710
N    0.3120108032  -0.5716115243  -1.1119103453
N   -1.4116784627  -1.9681415881  -0.4322808684
N   -3.5043612894  -1.4684908570   0.2902827783
N   -2.0454431279   0.2668328463  -0.3462079704
N   -4.2147965210   0.7947415059   0.3911005799
N   -5.6089874328  -0.8894580378   1.0101207307
C    2.8611209722  -0.7784517317  -0.1284747328
C    2.9451682749  -0.0240321478   1.0430278891
C    3.6175474621  -1.9270545801  -0.2973374538
C    3.8056431692  -0.4448159738   2.0463904837
C    4.4567179311  -2.3456557542   0.7246479308
C    4.5506852509  -1.6059055340   1.8913558473
C    2.0770578841   1.1618205684   1.3095994369
C   -0.1123158462  -1.8483604262  -0.8700055844
C   -2.3565387806  -1.0094179970  -0.1529848581
C   -4.4172681321  -0.5232227269   0.5553048946
C   -3.0242600266   1.1183287055  -0.0530582278
C   -1.5513196641   2.9063635641  -0.6586419518
C    2.0572176360   3.4509200129   1.8224842422
C   -1.3989396145   2.8150520899  -2.1583722675
C   -6.0384309320  -2.2363690297   1.2954131462
H    3.5690284452  -2.4939927556  -1.2151922359
H   -0.3332746790   0.1954168737  -0.8655295995
H    3.8858578815   0.1245411940   2.9626135336
H    5.0411336371  -3.2459918143   0.5983237318
H    5.2086291109  -1.9266888970   2.6870281244
H   -1.5454175100   3.9483263633  -0.3437833643
H   -0.7409469912   2.4011926293  -0.1330837390
H   -6.2560101856  -0.1434589576   1.2100927952
H    1.4911645756   3.3381208129   2.7463851085
H    2.8062372052   4.2265108147   1.9472357742
H    1.3833576261   3.7254442043   1.0107284609
H   -2.2035343073   3.3447941450  -2.6679336393
H   -0.4590892540   3.2869779194  -2.4450790571
H   -1.3796724730   1.7885227120  -2.5210957178
H   -6.9642529353  -2.4570050776   0.7665965922
H   -6.2141662494  -2.3690466218   2.3627601489
H   -5.2850936295  -2.9490331027   0.9802313353
H   -1.7039262112  -2.9218693975  -0.2629831464
*