! 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    2.7724747208   1.2273999984   0.3840650041
O    2.6726323410   0.2159770945  -0.8753407286
O    1.1476295683  -1.8990316632  -0.5145594509
O    3.9588669557   0.8091747906   1.0716379321
O    2.6186209999   2.5801798013  -0.0855818433
O   -2.2302535029   2.5835335963  -0.5409251937
O   -4.3166921985  -1.4436949456   0.4345644614
O    2.0657941321  -0.9235122205   2.4420660337
N    1.4103764327   0.9200349405   1.2508335617
N   -0.1360925437  -0.6068981537   2.0578559266
N   -1.1730843504   1.0319227526   0.7704098100
N   -2.2338680272  -1.0150352995   1.2717190284
C    1.4593238891   0.1586134019  -1.5637943892
C    0.6658430705  -0.9762662815  -1.3586269301
C    1.0760093902   1.1699345195  -2.4210568518
C   -0.5519172250  -1.0561204129  -2.0274385931
C   -0.1454544950   1.0808211173  -3.0764937156
C   -0.9513673362  -0.0261111886  -2.8695801999
C    0.4144141009  -3.1104124131  -0.3312161023
C    1.1875175600  -0.2634660139   1.9419868474
C   -1.2256213932  -0.1684453913   1.3219940988
C    1.1914313662  -3.9938260350   0.6102899833
C   -2.2272549851   1.4014638998   0.0466530405
C   -3.2805847647  -0.6313901298   0.5515911343
C   -3.3399103422   0.5914638505  -0.1030328955
C   -1.1146371359   3.4534109375  -0.3698892282
C   -4.2564445837  -2.7319730729   1.0439857920
H    1.7256944652   2.0187231977  -2.5853918066
H   -1.1998689297  -1.9122497602  -1.9002750036
H   -0.4562504867   1.8730414474  -3.7426314963
H   -1.9062152557  -0.1024856552  -3.3715593254
H    0.2755379362  -3.6079590530  -1.2954935071
H   -0.5774064110  -2.8933356093   0.0772098475
H    0.5540791237   1.4115988707   0.9351158684
H   -0.2870614410  -1.4790914211   2.5483354305
H    2.1703501123  -4.2486382314   0.2046146034
H    1.3298541277  -3.5278857232   1.5855205216
H    0.6399509851  -4.9214355728   0.7594979674
H   -4.1940764351   0.8904485267  -0.6923825661
H   -1.3699050621   4.3660717642  -0.9004922473
H   -0.9423269161   3.6886016118   0.6801106392
H   -0.2075691815   3.0378810913  -0.8089056121
H   -3.4187759595  -3.3169614342   0.6647488514
H   -4.1859668304  -2.6623455639   2.1287549056
H   -5.1864967537  -3.2255604362   0.7771614382
*