! 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    1.6997302924   1.7474325518  -0.7934995892
O    2.8423472368   0.6362170103  -0.5834848809
O    1.7505745588  -1.7140175658  -0.0609613976
O    1.9767257041   2.7072791377   0.2417518853
O    1.6507993120   2.1213311055  -2.1812620524
O   -1.5970012225   1.9338560692   3.4785022453
O   -5.3358544113  -0.4274278096   2.0704337849
O   -0.0886781789  -0.2076221919  -2.2305976802
N    0.2929218201   1.0275652489  -0.3477505024
N   -1.6485112794  -0.2096254552  -0.6036497900
N   -1.5932337726   0.8792660669   1.4491554246
N   -3.4853817093  -0.3340842480   0.7306768066
C    3.0031883167  -0.3937208214  -1.5122202529
C    2.4447269332  -1.6368534810  -1.2035099660
C    3.7453747018  -0.1845674098  -2.6536615446
C    2.6502838569  -2.6831352381  -2.0968628695
C    3.9418640179  -1.2369375376  -3.5389554174
C    3.3908693315  -2.4753413814  -3.2543664387
C    1.1023246587  -2.9400437525   0.2681210184
C   -0.4439512583   0.1762454367  -1.1403020865
C   -2.2608575413   0.1341915941   0.5845367706
C    0.4135085981  -2.7595254869   1.5965043148
C   -2.2210569662   1.1938676125   2.5794187898
C   -4.1010780889  -0.0073732405   1.8594604310
C   -3.5104305146   0.7707831945   2.8482518557
C   -0.2649112804   2.3689619803   3.2130478286
C   -5.9848270027  -1.2116828503   1.0709654667
H    4.1761551679   0.7882392524  -2.8488694564
H    2.2384351716  -3.6642020373  -1.9053417361
H    4.5211673357  -1.0843610858  -4.4385432238
H    3.5371992031  -3.3021569389  -3.9363097857
H    1.8358129519  -3.7495345885   0.3295511045
H    0.3803644909  -3.2002515054  -0.5121159954
H   -0.0899247030   1.2380155446   0.5903210640
H   -2.1936809843  -0.8098554015  -1.2086826277
H    1.1249094268  -2.5237820341   2.3877063244
H   -0.3377870330  -1.9708386027   1.5607529080
H   -0.0919438169  -3.6861015721   1.8658353310
H   -4.0228684873   1.0294438270   3.7629054713
H   -0.2215567819   3.0218742003   2.3411120602
H    0.0392961563   2.9348027929   4.0887669367
H    0.4154695356   1.5270656968   3.0845036795
H   -6.9817241228  -1.4067814212   1.4557077814
H   -6.0644302165  -0.6749301448   0.1265897178
H   -5.4723935532  -2.1588091695   0.9068618719
*