! 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   -1.8966560365   0.8353800315   0.7494526566
O   -2.8264924378  -3.0521209683  -0.6737029387
O   -2.0275830693  -0.5381231640   1.1762946719
O   -2.5670012388   1.9034010283   1.4506830983
O   -0.2648074717   3.1744495017  -0.0700915390
O    2.5519757685  -2.0469295895   1.9482886274
O    6.0300142576   0.9420865516   1.2264255723
N   -2.3705339180   0.9499181993  -0.8242262791
N   -0.2513651686   1.0675182597   0.7770838480
N    1.7258004203   2.2181863849   0.4101177491
N    2.1168470438   0.0634644989   1.1861672902
N    3.8764830988   1.5886711348   0.8104139537
C   -4.3677684091  -1.2856680014  -0.9376376925
C   -5.0989094279  -1.4590181843   0.3712008410
C   -5.5800987162  -2.1826079347  -0.8246866022
C   -3.0482585027  -1.9308147715  -1.0898530597
C   -1.9971464239  -1.2244884005  -1.8858587282
C   -1.7169224260   0.1405098428  -1.7903163048
C   -1.2797119671  -1.9874091894  -2.8068585724
C   -0.7754542839   0.7252118373  -2.6288612928
C   -0.3542676859  -1.4021905056  -3.6540704113
C   -0.1104971096  -0.0388091799  -3.5731300600
C    0.3536855202   2.2148468184   0.3467941894
C    2.6046398215   1.2377164097   0.8244661433
C    2.9926265947  -0.8563424394   1.5793520149
C    4.7382094597   0.6620737404   1.2080555519
C    4.3532233985  -0.6103113812   1.6152011050
C    1.1507066000  -2.3092361140   1.9032915117
C    6.4662886223   2.2368137223   0.8157096315
H   -4.5083798015  -0.3443248506  -1.4485006183
H   -4.5913001668  -2.0223427039   1.1428172207
H   -5.6555627126  -0.6021125858   0.7255500407
H   -6.4767931131  -1.8328499407  -1.3181929530
H   -5.4154831793  -3.2505821065  -0.8813035209
H   -1.4764006567  -3.0482183984  -2.8854215630
H   -0.5648400874   1.7836573678  -2.5436112903
H   -2.5031006465   1.9177604940  -1.1051118751
H    0.1713090332  -2.0082587846  -4.3791233976
H    0.6078482930   0.4300482697  -4.2315457099
H    2.1543066654   3.0861145518   0.1161394603
H    5.0666761828  -1.3547908305   1.9361426083
H    0.5959458563  -1.6499576619   2.5709632820
H    1.0318500054  -3.3334268375   2.2447282991
H    0.7590513611  -2.2293234342   0.8888919005
H    7.5472154184   2.2274874129   0.9230562738
H    6.0505053908   3.0211908362   1.4469684519
H    6.2112969118   2.4361351851  -0.2244050196
H    0.3601729165   0.2881144840   1.0642210702
*