! 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    1.9328656691   0.7171009132   1.3845342719
O    2.3021872634   0.8499751726   2.7782787063
O    1.9556298338   1.8876787245   0.5234690707
O    1.0058705044  -0.0987050076  -1.5856199397
O    2.7964611240   0.7506399097  -2.6210721705
O   -2.8586844158   2.4253938193  -0.6704881966
O    0.6970394763  -1.8364764531   2.2687612163
N    0.3674362557   0.1816569222   1.2834241744
N   -1.3052621760  -1.4233635857   1.3059627563
N   -3.3576798232  -1.3831261788   0.3285563101
N   -2.0154281285   0.5501722833   0.3096524352
N   -4.1370620661   0.6115867047  -0.7014728901
N   -5.4086994251  -1.2706649121  -0.7032751705
C    2.9576772323  -0.5363593640   0.6621503005
C    3.1023867806  -0.6424895739  -0.7226421569
C    3.7344567249  -1.2982232264   1.5211849742
C    4.0546982268  -1.5187174111  -1.2252793925
C    4.6593107550  -2.1898747621   1.0004562542
C    4.8222019839  -2.2958248036  -0.3700853667
C    2.2982872735   0.1070544020  -1.7327038414
C   -0.0239081779  -1.0687539546   1.6672168593
C   -2.2618837973  -0.7200066875   0.6149867433
C   -4.2771488424  -0.6779122975  -0.3478535474
C   -3.0019939869   1.1585041453  -0.3426964010
C   -1.6743142645   3.1362711305  -0.2696216908
C    0.1332433748   0.5054701659  -2.5464240458
C   -1.8563597362   4.5811750104  -0.6539416254
C   -5.7847051669  -2.6350315317  -0.4252533079
H    3.6381454894  -1.2005819903   2.5921032535
H   -0.3132101463   0.7446865929   0.7489755938
H    4.1883487179  -1.6090353339  -2.2946632303
H    5.2587247246  -2.7872596911   1.6725817461
H    5.5530391313  -2.9782994128  -0.7807689432
H   -1.5295316821   3.0391797157   0.8074371753
H   -0.8025069867   2.7130696386  -0.7733899354
H   -6.0745463218  -0.6964090337  -1.1954747508
H    0.1944578598   1.5924889680  -2.5110122974
H    0.3642866188   0.1649738551  -3.5548976481
H   -0.8688265313   0.1817588045  -2.2849121386
H   -2.7018650333   5.0311344918  -0.1340466150
H   -0.9599593291   5.1332945120  -0.3734978091
H   -1.9992123098   4.7002196130  -1.7277730104
H   -6.6022390139  -2.6766311324   0.2944229763
H   -4.9429808929  -3.1865367879  -0.0221899692
H   -6.1103683950  -3.1243305005  -1.3414103471
H   -1.5601597108  -2.3695575312   1.5583250991
*