! 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   -1.6427150611  -1.4748488957   0.0161762114
O   -0.5728379134  -0.6815006002  -0.9385003321
O   -1.0479998809  -1.6223365133   1.3241876319
O   -1.9273738045  -2.6255023641  -0.8043801488
N    1.7131606957   2.3733949016   0.3989328638
N   -0.3945196803   1.4442776835  -0.1304951703
N   -2.9854499916  -0.5766612772   0.1477925467
N   -0.1974111595   3.6034670012   0.6619935914
C    2.2470858016  -1.1807132397  -0.7471516321
C    2.4723916010  -2.1059492068   0.4506125941
C    1.5852682204   0.1152843268  -0.3815135966
C    3.1993581574  -3.3869436435   0.0668791905
C    2.3032135273   1.2362625163   0.0688860789
C    0.2209783211   0.3289307489  -0.4387854372
C    3.4080532075  -4.3188932090   1.2502387949
C    0.3818026542   2.4430868243   0.2876877137
C    3.7924972835   1.1932784438   0.1738887410
C   -1.5284643730   3.9999412001   0.2503345083
C   -3.1521185300   0.3176871386   1.2891376555
C   -3.5759927086  -0.0904197941  -1.0954677199
C   -1.6041700882   4.4773329959  -1.1896177495
H    3.2081358404  -0.9717623799  -1.2237466341
H    1.6557942971  -1.7071726856  -1.4983156660
H    1.5093243438  -2.3520356137   0.9046232862
H    3.0444358074  -1.5811894264   1.2223105109
H    2.6332476498  -3.9058667454  -0.7124406271
H    4.1672629464  -3.1353859679  -0.3769756556
H    2.4559174824  -4.6192093823   1.6916723394
H    3.9336733146  -5.2279603017   0.9556505410
H    3.9964419892  -3.8393556929   2.0347675411
H    4.1299154263   0.3540994146   0.7824562378
H    4.1739131674   2.1112893274   0.6134267451
H    4.2472941589   1.0736078893  -0.8114023603
H    0.4543062073   4.3567375639   0.8181297128
H   -2.2121447275   3.1689804235   0.4079190412
H   -1.8497655813   4.7942494919   0.9226238634
H   -2.6277452617   1.2613595051   1.1548660478
H   -2.8242514200  -0.1534034140   2.2097000950
H   -4.2176440297   0.5161550689   1.3824938168
H   -3.4782715048  -0.8194579437  -1.8952108282
H   -4.6383976084   0.0670185586  -0.9243694981
H   -3.1274665503   0.8526014998  -1.4111720663
H   -1.3116537353   3.6922216677  -1.8874729343
H   -0.9534355820   5.3372214001  -1.3532772806
H   -2.6231523059   4.7789628961  -1.4346491502
*