! 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    0.4741750951  -2.6835221850  -1.2006904092
O   -0.7538782852  -3.1332898466  -1.8335562374
O    1.3759199768  -3.6552130081  -0.6180785144
O    0.5490173825   2.1238595599  -0.6108938099
O    0.1269896337   0.9890019348  -2.4764243775
O    1.7997569341  -1.6163036237   1.3596008267
O   -3.8544011036   0.4270445568  -0.4525524880
O   -2.7254060667   3.0995194066   3.1729445708
N   -0.0260532758  -1.6134356556  -0.0266006935
N    0.1011696959  -0.2138426980   1.8179630210
N   -1.8911255279   0.0850168364   0.6641703391
N   -1.3005710344   1.4443420963   2.4990496161
C    1.3655428554  -1.6595667851  -2.3827601457
C    2.3797633365  -0.7998086742  -1.6978213210
C    2.1083882982   0.4939510359  -1.2208388779
C    3.6207913509  -1.3670489339  -1.4363130371
C    3.0839509201   1.1665837529  -0.4856172878
C    4.5889344792  -0.6829417375  -0.7203749743
C    4.3157965475   0.5854363413  -0.2364941082
C    0.8295605293   1.1994929985  -1.5142166620
C    0.7098381211  -1.1900995633   1.0563677118
C   -1.0828086910   0.4660891047   1.6394036292
C   -3.0284030442   0.7594177188   0.5248966675
C   -2.4427523643   2.1022215580   2.3530350231
C   -3.3749695739   1.8018533264   1.3654256879
C   -0.5491667169   2.9988288558  -0.8792968760
C   -3.4656224179  -0.6034117426  -1.3598638754
C   -1.7846118033   3.4554838907   4.1843421719
H    0.6140125529  -1.1092608042  -2.9401174470
H    1.8390600219  -2.3732702463  -3.0599813460
H    3.8346878285  -2.3620547847  -1.8039468720
H   -0.9553082082  -1.1796590633  -0.1446591638
H    2.8949788378   2.1635683108  -0.1147689071
H    5.5501004746  -1.1437365654  -0.5373971512
H    5.0607725813   1.1292674249   0.3278220880
H    0.6648330765   0.1058344616   2.5944186430
H   -4.2966210578   2.3533719882   1.2531903793
H   -0.6571284449   3.6229941780   0.0025417682
H   -0.3370774688   3.6310018575  -1.7413463179
H   -1.4743135875   2.4548593508  -1.0599288211
H   -2.5564487588  -0.3368486345  -1.9011553389
H   -3.3334712048  -1.5592924376  -0.8533104827
H   -4.2816696878  -0.6921481571  -2.0709980899
H   -0.8312078556   3.7637560258   3.7566879335
H   -2.2275671286   4.2954800897   4.7116260899
H   -1.6186873393   2.6389162243   4.8859069657
*