! 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   -2.4023896393  -1.6337607967  -0.1431707071
O   -1.4436630743   0.8595205227   1.0345019868
O   -2.1456060635  -2.0030539834   1.2362700152
O   -3.1335790596  -2.5538690637  -0.9905562259
O    1.1497560472   2.5187740441   2.8521488972
O   -1.5662842727  -0.6180944529  -2.7950556567
O    2.8467809111  -1.5233759815   1.5942056152
O    4.9037789167   0.7722811901  -1.6776227112
N   -0.8776989239  -1.3978743418  -0.7782763946
N    0.6202662395  -0.4254028398  -2.2720147934
N    2.7968252936   0.1699402583  -1.9861550004
N    1.6844344074  -1.0350234214  -0.2992077649
N    3.9206709752  -0.3871703749   0.0165950302
C   -3.1792935192  -0.0577782439  -0.2349061187
C   -2.6098484630   1.0489811427   0.4119495901
C   -4.3758033611   0.0516740481  -0.9299439433
C   -3.2768801304   2.2689486951   0.3460202731
C   -0.8082570215   1.9673949918   1.6612631857
C   -5.0318291472   1.2683558413  -0.9824599868
C   -4.4757020079   2.3668121817  -0.3433019739
C    0.5141573419   1.4551582590   2.1905691734
C   -0.6776162816  -0.8115960325  -1.9946859316
C    1.7382333430  -0.4337916456  -1.4846267844
C    2.3903190694   2.1348243513   3.4007690853
C    2.8018906449  -0.9738603220   0.4058543757
C    3.8560152903   0.1610644841  -1.1835479379
C    1.7075885070  -2.2413313765   2.0735734361
C    6.0943984808   0.8607185642  -0.8924289242
H   -4.7962213436  -0.8082144544  -1.4312850651
H   -2.8736859773   3.1485964999   0.8277118476
H   -0.0758571341  -1.4625883920  -0.1402417263
H   -1.4274794123   2.3498471462   2.4776796299
H   -0.6421799161   2.7719617181   0.9393900718
H   -5.9644045783   1.3562747565  -1.5209399172
H   -4.9773292331   3.3242994093  -0.3805066979
H    0.3442550585   0.6109523997   2.8728508061
H    1.1274590239   1.0963798643   1.3532494614
H    0.7308175400   0.0253649949  -3.1716811877
H    3.0848704819   1.7757642332   2.6320163335
H    2.8304085509   3.0080110093   3.8799427886
H    2.2780999339   1.3459746571   4.1530746310
H    1.9901387726  -2.6164846215   3.0523171842
H    1.4647507731  -3.0802874953   1.4226478596
H    0.8368220291  -1.5945820165   2.1832849766
H    5.9155695309   1.3910062161   0.0416117757
H    6.7989269007   1.4238827223  -1.4969692309
H    6.5063087530  -0.1246879933  -0.6810796620
*