! 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   -2.3763699651   0.9539727988   1.4609857034
O   -1.1942329023  -2.2159268035   0.0077925434
O   -2.3119256161   0.4280797231   2.8051206618
O   -3.0578656677   2.1890152457   1.1727813300
O   -0.9968025491   2.4781423268  -0.8198643619
O    5.3167726426   0.0611888137  -0.2057258603
O    2.1985961509  -1.4524220917   2.8824028832
N   -3.0378496445  -0.2480227127   0.5359132006
N   -0.7848880267   1.0915361777   0.9913116276
N    1.0326622448   1.6264097793  -0.3397184258
N    3.1737474948   0.8552656439  -0.2791219387
N    1.6070541534   0.1010311131   1.3146824357
C    0.3268388657  -1.7859985893  -1.7387262629
C    0.7509373354  -3.2079813303  -2.0667176323
C    1.4714714224  -2.4499061044  -1.0224121034
C   -0.9587526963  -1.6171387679  -1.0317808092
C   -1.9750037646  -0.7159333202  -1.6403402270
C   -2.9727460535  -0.0894913773  -0.8737399733
C   -1.9729485967  -0.5075419227  -3.0194534339
C   -3.9130660710   0.7277178208  -1.4805605375
C   -2.9189220374   0.3017779990  -3.6242829651
C   -3.8857753939   0.9259140529  -2.8511167441
C   -0.3181491223   1.7783488254  -0.1027414567
C    1.9712903670   0.8185029435   0.2655740941
C    4.0888143093   0.0772425125   0.2832300483
C    2.5291740131  -0.6897986937   1.8541070802
C    3.8251999594  -0.7440194749   1.3742036446
C    5.6275832845   0.8767404163  -1.3333655935
C    0.8479884872  -1.4401633263   3.3427505385
H    0.5833591470  -1.0366761478  -2.4746816171
H    0.0837687422  -4.0013923718  -1.7559278423
H    1.2189240568  -3.3558356745  -3.0301710426
H    2.4584115217  -2.0720998766  -1.2533228886
H    1.3177820751  -2.7349906725   0.0096197637
H   -1.2362114738  -1.0010734439  -3.6383400905
H   -4.6801911836   1.1946418209  -0.8790643676
H   -2.6820143832  -1.1539507605   0.8399012030
H   -2.9038660390   0.4381443077  -4.6965879534
H   -4.6306636825   1.5579737048  -3.3148893774
H    1.3690128820   2.1486997719  -1.1380489020
H    4.5775847704  -1.3837369174   1.8110765215
H    5.4856424854   1.9348421805  -1.1169927175
H    5.0337499496   0.6026044891  -2.2045604810
H    6.6771681673   0.6937337614  -1.5451981023
H    0.5524728796  -0.4539823871   3.7004736287
H    0.8137655758  -2.1391125562   4.1733296177
H    0.1584916471  -1.7807366274   2.5691258458
H   -0.0926784142   0.5014524007   1.4836971313
*