! 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   -2.7268970626   0.8577559415  -1.0240934738
O    4.3550846769  -0.4556786531  -0.5450189544
O   -3.0542613910   0.5783528284  -2.4055201120
O   -3.3403930392   1.9954325933  -0.3736417096
O    1.0080160232   2.5661797311   0.1179130162
O   -0.4823700534  -0.8778463068  -1.7524869197
O   -2.0346087896   1.2183673768   2.1505375912
O   -0.2424088689  -0.1177299191   2.0343383764
N    2.9330359350   1.2729489111  -0.0408751289
N    1.1392597284   0.4778417537  -0.9277370198
N   -1.0805192048   1.1273092641  -0.8727172393
N    2.1159094962  -0.4654591877  -1.1571810385
C   -2.9554809909  -0.6354422807  -0.0889032249
C    3.1581497876   0.0501134105  -0.6103968827
C   -2.3107193131  -0.8564556659   1.1294306436
C    1.6187926275   1.5721502564  -0.2293616884
C   -0.1727216433   0.1654910548  -1.2366112352
C    4.5534984590  -1.7670757094  -1.1174013885
C   -3.7646372945  -1.6074018021  -0.6559932930
C    5.9389515660  -2.2351192734  -0.7475925058
C    3.8981569583   2.0907862207   0.6624182497
C   -2.4748829653  -2.0846200646   1.7539451154
C   -3.9528749524  -2.8114228759   0.0053619678
C   -3.3033642577  -3.0518711743   1.2037837833
C   -1.4023508075   0.1205830173   1.8041713844
C    6.1471645113  -2.4124080295   0.7486175598
C   -1.2946534410   2.2240894325   2.8556234677
H   -0.7732017424   2.0207640203  -0.4833147659
H    4.4315157999  -1.6988622269  -2.1998487272
H    3.7937240657  -2.4464156924  -0.7245604261
H   -4.2409293275  -1.4463687631  -1.6123096957
H    6.0827272901  -3.1904743409  -1.2571237244
H    6.6839926254  -1.5524031492  -1.1628935501
H    4.2529417680   1.5806425123   1.5543555699
H    4.7383835662   2.3277765185   0.0153561253
H    3.4154204639   3.0168277227   0.9580740008
H   -1.9631340356  -2.2839166740   2.6858315250
H   -4.5908677327  -3.5652146209  -0.4336562241
H   -3.4287698610  -3.9980375059   1.7112676503
H    6.0747127064  -1.4677903198   1.2877624332
H    5.4083558940  -3.0952758893   1.1717916177
H    7.1334820970  -2.8280789791   0.9537262382
H   -0.4529677439   2.5847299397   2.2673805527
H   -0.9368672275   1.8445146085   3.8114722322
H   -1.9929262624   3.0368315542   3.0264116668
*