! 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    1.2066317489  -1.3645394624   2.4255163172
O    2.1494416439  -0.9345383711   3.4284705316
O    0.4509031764  -2.5804388339   2.6294476062
O    3.9903275031  -0.0168466633  -0.3121345840
O    1.4288872095   1.5367933736   1.8319071098
O   -3.7107972180  -1.7754062471   0.4356512073
O   -3.5354009807   1.7252055599  -2.6044361695
N    2.0375771322  -1.4375859652   1.0030183783
N    3.0618213482   1.8382458828  -1.1785038309
N    0.0218885782  -0.2181581985   2.1700172114
N   -0.6381723172   1.6306369652   0.9216622859
N   -2.2026287684  -0.0777705307   0.7267902584
N   -2.1070623528   1.7028779781  -0.8193490286
C    1.3722640448  -1.2561952027  -0.2290638940
C    1.7946997929  -0.2597621518  -1.1258177726
C    3.0192502549   0.5452807205  -0.8301558312
C    0.2796807336  -2.0549113038  -0.5478033923
C    1.1261039561  -0.1281024077  -2.3404861144
C   -0.4028323466  -1.8676999946  -1.7389765591
C    0.0233132583  -0.9089865182  -2.6437756297
C    4.3068443538   2.5579007746  -0.9749948781
C    1.9064990997   2.6880091535  -1.3955807931
C    0.3486873186   1.0165787294   1.6540037293
C   -1.6993455441   1.0454759865   0.2474158271
C   -3.1849018713  -0.6348752905   0.0236650240
C   -3.0924399738   1.1392809862  -1.5056965289
C   -3.6858604653  -0.0597671636  -1.1310081325
C   -3.2103672383  -2.3843357919   1.6234514603
C   -2.9037575122   2.9223178635  -3.0540893237
H    2.9625127889  -1.0144296491   1.0498180474
H   -0.0294584847  -2.8452465409   0.1217384626
H    1.4718254045   0.5942023434  -3.0679354068
H   -1.2549312045  -2.4935780352  -1.9668934915
H   -0.4878275605  -0.7773846789  -3.5870799757
H   -0.9117424784  -0.5763499446   1.9219959500
H    4.2823910174   3.4678131423  -1.5705185593
H    5.1601985484   1.9678255346  -1.2979282721
H    4.4472942966   2.8373883699   0.0710874412
H    1.9551160136   3.1696172301  -2.3719192139
H    0.9775153874   2.1327082150  -1.3415886367
H    1.8808629837   3.4688128360  -0.6339542362
H   -4.4816439642  -0.5139951617  -1.7026327606
H   -3.3156671652  -1.7318584536   2.4896839024
H   -2.1679828913  -2.6854742778   1.5144663587
H   -3.8140109702  -3.2745463908   1.7742536746
H   -3.0151099192   3.7327508448  -2.3348232479
H   -3.4108412306   3.1914090709  -3.9762304030
H   -1.8452845294   2.7652131231  -3.2596379464
H   -0.3701434939   2.5387380487   0.5650257896
*