! 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    1.8770180854   0.7786447010   1.3466171591
O    2.1930226516   0.9366519759   2.7506120613
O    1.9060976396   1.9360239094   0.4684781176
O    1.0876797545  -0.0691954621  -1.6565025504
O    2.9178174010   0.7492777170  -2.6452332478
O   -2.8391638904   2.3374700070  -0.9723320756
O    0.6309126939  -1.7484293065   2.3103031456
N    0.3279912156   0.2077412424   1.1985742524
N   -1.3538735399  -1.3831340470   1.2931661939
N   -3.4322581574  -1.3531774933   0.3713791717
N   -2.0257973017   0.5202783823   0.1443576771
N   -4.1794080170   0.5799221342  -0.7924822340
N   -5.4991219818  -1.2629496265  -0.6235314919
C    2.9491906452  -0.4655452878   0.6795043332
C    3.1483118540  -0.5896741441  -0.6972513383
C    3.6975807540  -1.2095840527   1.5787496019
C    4.1203428757  -1.4717207235  -1.1494319076
C    4.6456950790  -2.1043248111   1.1075245944
C    4.8591140788  -2.2313351520  -0.2541097572
C    2.3843313962   0.1363860674  -1.7554543736
C   -0.0753860738  -1.0152296862   1.6504817718
C   -2.3055260173  -0.7078748385   0.5677059058
C   -4.3467438428  -0.6732624337  -0.3361418957
C   -3.0133543772   1.1117617386  -0.5215657973
C   -1.6278427285   3.0557226293  -0.6866597861
C    0.2560464640   0.4695365756  -2.6904335842
C   -1.5999558621   3.6254824929   0.7111347668
C   -5.8988718177  -2.5831335913  -0.2023363716
H    3.5589076323  -1.0944670353   2.6432671860
H   -0.3404283634   0.7360727635   0.6158243892
H    4.2961435439  -1.5762179714  -2.2114001375
H    5.2212634657  -2.6890856105   1.8109430911
H    5.6055533338  -2.9183238848  -0.6276542223
H   -0.7578252128   2.4264622653  -0.8762228110
H   -1.6127157963   3.8552603734  -1.4242468171
H   -6.1728416171  -0.7069784652  -1.1252976224
H    0.3225190732   1.5560553518  -2.7343292296
H    0.5235775542   0.0543908987  -3.6610273992
H   -0.7573976830   0.1697580525  -2.4430969709
H   -2.4499129380   4.2845994037   0.8856327637
H   -1.5961487087   2.8569551024   1.4825227282
H   -0.6919475607   4.2176344081   0.8272662837
H   -6.4835973400  -2.5542330616   0.7178438362
H   -5.0322059641  -3.2147622258  -0.0399593539
H   -6.5081049595  -3.0329175986  -0.9816820304
H   -1.6275943867  -2.3016826092   1.6172556171
*