! 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   -2.0145357149   0.9444346476   1.4428004309
O   -1.8643181185  -0.1321597670   2.3964902406
O   -2.6926764342   2.1560884337   1.8413106734
O   -1.1267400444   2.7907194274  -0.6326784750
O    5.1863838321   0.6031073026  -1.7343346869
O    3.1004987156  -0.9588858216   2.1053145229
N   -3.8645115753   0.8449777032  -0.6102475427
N   -0.4742398362   1.3006362516   0.9500766257
N   -4.2730095245   0.0905921153  -1.6139915178
N   -1.4148679037  -3.0245071790  -1.0237407963
N   -0.3164324353  -1.6243362112   0.2640881593
N   -0.2744496570  -3.5058660984  -0.6120949163
N    1.0242316391   2.1112526348  -0.6347053432
N    0.3947496048  -2.6972566980   0.1536509531
N    3.1061594492   1.3753909532  -1.1816917025
N    2.0576143951   0.5864233893   0.7796396951
C   -2.7886702735   0.3017274407   0.0018896513
C   -2.4902304067  -0.8797797928  -0.6602303019
C   -3.4627251905  -0.9471320575  -1.6629423488
C   -1.4240485728  -1.8330360450  -0.4588237395
C   -4.5792804481   2.0783381163  -0.3327577696
C   -0.2506676986   2.1143384235  -0.1327318306
C    2.1083206715   1.3141552253  -0.3200356302
C    0.1966856473  -4.8263603415  -0.9641736721
C    4.1487709521   0.6010732435  -0.9143490563
C    3.1036933600  -0.1950591733   1.0266328640
C    4.2098586293  -0.2329425138   0.1954929836
C    5.1487498889   1.4247526815  -2.8989933032
C    1.9994729796  -0.8803067607   3.0090067810
H   -3.5895293653  -1.7079135047  -2.4157504268
H    0.2800132483   0.6519357751   1.2196847536
H   -5.1094904470   2.0189381157   0.6133728810
H   -5.2995747411   2.2072642823  -1.1328373143
H   -3.9017880512   2.9251667646  -0.3273409992
H    0.2421584946  -4.9188639456  -2.0446356666
H   -0.4770920453  -5.5756178050  -0.5592464269
H    1.1867205033  -4.9585268057  -0.5432271226
H    5.0628003204  -0.8636552853   0.3977376088
H    6.0852481981   1.2391922772  -3.4172025866
H    5.0837902801   2.4821190404  -2.6448282984
H    4.3192270877   1.1590256848  -3.5531883592
H    2.2337692238  -1.5690538337   3.8157129643
H    1.0664657970  -1.1905463772   2.5398248693
H    1.8888513501   0.1230122092   3.4202718774
H    1.1413803636   2.6873865426  -1.4579489543
*