! 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   -0.9744210820   1.2596472052  -1.3446890377
O   -1.5266566939   1.2234035639  -2.6827252602
O   -0.5137407287   2.5199406760  -0.7928269162
O    0.2145769753   0.8448586483   1.8520597687
O   -0.6420354710  -1.5610647047  -2.1544098804
O   -6.3549382962  -2.3478055843   1.2423587228
O    5.7121116263  -2.9143577537  -0.1917069266
O    4.2137902071   1.4232388004   0.5035100328
N    0.3624777904   0.2770643012  -1.2733808443
N   -1.0487600196   2.6732271975   2.2893454940
N   -5.1281672051  -1.5343247577  -0.5151949661
N    1.4927393294  -1.7436563206  -1.4539997625
N    3.5963679985  -2.3305433375  -0.8302383330
N    2.8375456354  -0.1246532376  -0.4679595634
C   -2.1396960756   0.5357072513  -0.2248280806
C   -2.0183265415   0.7579367309   1.1447567528
C   -3.1741031803  -0.2105265965  -0.7552435589
C   -4.1212605553  -0.7869529945   0.0895840941
C   -2.9737070078   0.1825077598   1.9687134324
C   -0.8447649532   1.4565357188   1.7696229263
C   -4.0124432085  -0.5831294489   1.4638331336
C   -2.1662431513   3.5167892424   1.9151525999
C    0.0788973662   3.3734726389   2.8718014856
C    0.3345358994  -1.0359724827  -1.6600305057
C    2.6935192329  -1.3688296554  -0.8889158423
C   -6.1302406637  -2.2408043569   0.0522834081
C    4.7610549876  -2.0005428357  -0.2906675093
C    4.0129527965   0.1912795439   0.0679287004
C    5.0424253687  -0.7261437285   0.1870301993
C    5.4547421772  -4.2360075488  -0.6623982639
C    3.1443114258   2.3659650421   0.4261165471
H   -3.2566296369  -0.3532374969  -1.8241828499
H   -2.9129676597   0.3284008160   3.0388718038
H   -4.7246717077  -1.0082220274   2.1510767392
H   -5.0997281598  -1.5798350339  -1.5236539099
H   -2.5681229008   4.0134318367   2.7970915507
H   -2.9685336711   2.9433791833   1.4618720083
H   -1.8518495871   4.2827035316   1.2043116527
H   -0.2929042746   4.1427574923   3.5457400036
H    0.7068179653   2.6972317306   3.4441594490
H    0.6884801568   3.8573789274   2.1047848261
H    1.4435591373  -2.7081189086  -1.7545664403
H   -6.7450440572  -2.7311205482  -0.7121918022
H    5.9958866202  -0.4705506202   0.6251945318
H    4.6219437698  -4.6977727005  -0.1333631376
H    6.3616379406  -4.7991640021  -0.4610579883
H    5.2548670915  -4.2502768610  -1.7332582327
H    2.2849499587   2.0365877071   1.0089416468
H    2.8465661571   2.5530666948  -0.6058547048
H    3.5339058245   3.2867006093   0.8514035573
H    1.1972320568   0.6120718577  -0.7715510976
*