! 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    1.8342469809  -1.8432728885   0.8057649995
O    1.7427328859  -1.5128429952   2.2094617348
O    2.3681275424  -3.1269922769   0.4147699962
O    1.4034079973   2.8022911574   0.1380764080
O    0.5391485408   1.0539961633   1.2401849994
O    0.9172484940  -1.9554150298  -1.9614623206
O   -2.9899978943   0.0308464636   2.5293619498
O   -4.8040036869   1.6069896856  -1.4403238951
N    3.8637971032  -0.7965937815  -0.7419280966
N    0.3018953549  -1.6702844220   0.2048376055
N    4.3431500522   0.3326613252  -1.2451293366
N   -1.1221553526  -1.0838684203  -1.5363235005
N   -2.0652738725  -0.5720646790   0.5251329274
N   -2.9708303065   0.2418153710  -1.4964585623
C    2.7424303228  -0.5797488315  -0.0315440683
C    2.4847788211   0.7847994622  -0.0795591500
C    3.5265371741   1.2911776280  -0.8639634716
C    4.5592194616  -2.0353810496  -1.0488224552
C    1.3739628054   1.5337011786   0.5115640629
C    0.0863642715  -1.6014487844  -1.1503064754
C    0.3479791735   3.6723143310   0.5879246854
C   -2.0929644166  -0.4431813903  -0.7888525995
C   -0.9096211442   3.5106006440  -0.2327796686
C   -2.9854198276   0.1002466532   1.2100762050
C   -3.8950525518   0.8910514927  -0.8010517728
C   -3.9537030928   0.8691329437   0.5872018044
C   -2.0056130153  -0.7639093274   3.1887185112
C   -4.7535341865   1.6820325453  -2.8635782473
H    3.7120968643   2.3121242028  -1.1550699575
H   -0.4204951162  -1.2590495190   0.8156846264
H    5.4347167176  -1.7648778938  -1.6276771107
H    3.9301618423  -2.6923142874  -1.6414697621
H    4.8784837135  -2.5401521344  -0.1428587744
H    0.7558903574   4.6735083338   0.4685218969
H    0.1564725934   3.5119445695   1.6488344745
H   -0.7124466520   3.6453499857  -1.2957084376
H   -1.3784251498   2.5387413991  -0.0843955056
H   -1.6286831671   4.2710936616   0.0715375578
H   -4.7036660498   1.4129227699   1.1421911117
H   -2.0654076877  -1.8104578418   2.8907535899
H   -0.9991703291  -0.3842998739   3.0130299517
H   -2.2284081584  -0.6857451524   4.2489536774
H   -3.8163938589   2.1152909429  -3.2115413494
H   -4.8928448238   0.7049054378  -3.3244660678
H   -5.5748942495   2.3324060645  -3.1502746927
H   -1.2343579530  -1.0036561901  -2.5389875462
*