! 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 4
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
Cl  -4.7642605502  -0.8452443439  -1.7899016758
S   -2.0672950834  -1.2795671693   0.5226408724
O   -2.7662228219  -2.4098126635  -0.0409133198
O   -1.9925161155  -1.1188817811   1.9602625487
O   -0.9163881893  -1.2441233923  -2.1852269303
O    2.9331809545  -1.2346783688   2.7789943235
O    5.7431608382  -0.8496490436  -0.8938394875
N   -2.2445140034   1.3961496315   0.0338585880
N   -1.2074927060   1.6900574986   0.8028714898
N   -3.9389581757   1.6254784830  -1.3872054500
N   -0.4823982651  -1.2718910729   0.0420481582
N    1.2386843775  -1.1728191665  -1.5111743664
N    2.0615519276  -1.2135260307   0.6639167482
N    3.4846366541  -1.0083083719  -1.2085587833
C   -2.7326051308   0.1380541553  -0.2065285557
C   -0.8888835355   2.9529699928   0.8720086041
C    0.2679048458   3.3213836756   1.7522990014
C   -3.0006519383   2.2663325308  -0.6977455681
C    1.4349691139   2.3402273740   1.7220633572
C   -1.6123083633   3.9601650334   0.1744401717
C   -2.6699871775   3.6265050186  -0.6116632991
C   -3.7692365590   0.3393639429  -1.0986945031
C    2.1284271618   2.2744363378   0.3703186188
C   -0.1129754107  -1.2367525775  -1.2763906454
C    2.3021121604  -1.1268751799  -0.6337605901
C    3.1165467825  -1.1597719923   1.4716371856
C    4.5267301708  -0.9625287245  -0.3900895761
C    4.4087390822  -1.0304210402   0.9936698107
C    1.6133764608  -1.4105905038   3.2888261088
C    5.9044691694  -0.7748426291  -2.3091143569
H    0.6146745104   4.3171385491   1.4687551406
H   -0.1095848035   3.4152403604   2.7753755388
H    1.0879166277   1.3466532049   2.0119752295
H    2.1511413799   2.6493834428   2.4861689776
H   -1.3043052934   4.9910069306   0.2748596459
H   -3.2412413525   4.3582609127  -1.1641974830
H    1.4779942476   1.8671051407  -0.4057521864
H    2.4481178722   3.2660304294   0.0436894834
H    3.0210975385   1.6489798154   0.4179510047
H    1.4876540609  -1.1218090655  -2.4903124953
H    5.2663124421  -0.9925194598   1.6491690083
H    1.7219622929  -1.4769692256   4.3674530143
H    1.1567571312  -2.3293373405   2.9214150030
H    0.9719728583  -0.5600283726   3.0558670543
H    5.5228128344  -1.6658244024  -2.8062222854
H    6.9752509137  -0.7035566195  -2.4772870606
H    5.4171449274   0.1071502775  -2.7230846615
H    0.2594069997  -1.2137457249   0.7537933646
*