! 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   -1.3860261316   2.2541396231   0.4764341890
S    2.3018027357  -1.5573761864   0.5242504624
O   -2.2905822913   3.0661773397  -0.3071302157
O   -1.3329515956   2.4168851652   1.9169518763
O   -0.9705735233   3.5226948164  -3.0472544850
O    1.2724025200  -1.4375869568  -0.5036130622
O    1.9243599834  -1.2817524694   1.9070433447
O   -0.6268766865   5.1975178850  -1.6032426270
O   -1.6999424152   0.6680109937  -1.9951218182
O   -0.6599708535  -5.5651656291   0.3182542266
O   -0.8865407773  -2.1867445072   3.4918152273
N    3.6208619666  -0.6014380826   0.1916601258
N   -1.7434343070   0.6430249576   0.2768154390
N   -1.7917109944  -1.3314821890  -0.9446532543
N   -1.2655156796  -3.4537657213  -0.3159301651
N   -1.3935060964  -1.7451840147   1.3062649443
C    0.2510861385   2.3935904521  -0.1832073493
C    2.5286355234   1.6379788489  -0.0233771251
C    3.5813500768   0.7909347026   0.6437521856
C    1.2309872577   1.6576438194   0.4642421507
C    0.5387525386   3.1521273687  -1.3104050637
C    2.8201369041   2.3865147375  -1.1583432488
C    1.8441032218   3.1429739745  -1.7867511158
C   -0.4391625306   4.0680464664  -1.9788826424
C    2.9963631642  -3.1809459493   0.4170037859
C   -1.7312758534   0.0415125490  -0.9582250009
C   -1.4616604689  -2.2069953566   0.0697263356
C   -1.9189997204   4.3054228485  -3.7803424618
C   -0.8962645948  -4.3010066969   0.6328586503
C   -1.0024023523  -2.6017735064   2.2425793379
C   -0.7261560543  -3.9290378386   1.9608189054
C   -0.7847280395  -5.9747009323  -1.0411122611
C   -1.1051234377  -0.8095187098   3.7854949348
H    3.4599816832   0.8055290775   1.7249123397
H    4.5702153566   1.1960749818   0.4381376700
H    0.9885399922   1.0930819674   1.3556140740
H    3.8271014601   2.3911562730  -1.5558809377
H    2.1038105148   3.7320274302  -2.6561089713
H    3.8764740101  -0.6801066962  -0.7891090362
H   -1.6461848620   0.0179216890   1.0929241686
H    3.7845230856  -3.2929088723   1.1564105826
H    3.3890017565  -3.3482018020  -0.5837500695
H    2.1965863772  -3.8929722188   0.6180958274
H   -2.2551702390   3.6745415183  -4.5969909245
H   -1.4615866879   5.2076278236  -4.1839666845
H   -2.7709140906   4.5742847776  -3.1571266337
H   -0.4081390971  -4.6272124218   2.7209805397
H   -0.5353364817  -7.0319940128  -1.0522917260
H   -0.0925873226  -5.4380507045  -1.6893172635
H   -1.8004412395  -5.8435005943  -1.4120717813
H   -0.9564035115  -0.7099752070   4.8569334574
H   -0.3858391977  -0.1717421245   3.2718784994
H   -2.1207991513  -0.4983175991   3.5414045648
H   -1.7949324481  -1.7443223536  -1.8679872852
*