! 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    1.8661079034  -0.9601594020   1.5459492055
O    1.8920803457   0.2414195032   2.3490423591
O    2.4172539925  -2.1819795466   2.0846360199
O    1.6661883319   2.4798724238  -1.6334885216
O    0.5283955253   1.5332289997   0.0483780159
O    0.6946417359  -2.9088804772  -0.2771366985
O   -2.8653272433   1.7365721593   1.9863544095
O   -5.2479437290   0.0372629141  -1.6141861174
N    3.6343869021  -1.3604371227  -0.5379197046
N    0.2774481047  -1.1917369084   1.1476883272
N    4.0786925416  -0.8230834455  -1.6650844299
N   -1.3477675141  -1.9488471746  -0.3314989235
N   -2.1037202838  -0.1129094697   0.8753622590
N   -3.3016363674  -0.9730780814  -0.9668710631
C    2.6460739621  -0.6222274626  -0.0002843391
C    2.4449476204   0.4668594890  -0.8380526261
C    3.3786531933   0.2743455750  -1.8610326074
C    4.2276300597  -2.6099104823  -0.0906827808
C    1.4451892444   1.5333938021  -0.7354089270
C   -0.0734334835  -2.0739746107   0.1555390213
C    0.7406540418   3.5811388450  -1.7056241829
C   -2.2883955608  -0.9584043657  -0.1216803570
C    0.9781099228   4.6088766085  -0.6253438232
C   -3.0085747284   0.8502212883   1.0165726655
C   -4.2052897913  -0.0166277664  -0.8031001443
C   -4.1107336864   0.9546471399   0.1860924311
C   -1.7466871145   1.6310486626   2.8658401177
C   -5.3740578969  -0.9361276107  -2.6488589283
H    3.5573147219   0.8862382561  -2.7299637232
H   -0.3946137672  -0.4385605676   1.3615548822
H    4.9261223545  -2.9146280194  -0.8615238851
H    3.4685701128  -3.3760695078   0.0242620019
H    4.7671691934  -2.4754236749   0.8417421606
H   -0.2832259511   3.2067288534  -1.6820741286
H    0.9169454790   4.0125132997  -2.6884656563
H    0.7421803575   4.2310217624   0.3678460369
H    2.0094220816   4.9610595196  -0.6307569667
H    0.3342800299   5.4679853594  -0.8153683882
H   -4.8493912612   1.7335317090   0.3031578901
H   -1.7311707659   0.6740164425   3.3868624534
H   -0.8059406189   1.7803933021   2.3366118283
H   -1.8709188414   2.4271987444   3.5941708496
H   -4.5313101096  -0.9040105564  -3.3382730909
H   -5.4724229284  -1.9430476314  -2.2447500780
H   -6.2828730272  -0.6765232085  -3.1842197363
H   -1.5659498658  -2.5934116646  -1.0801358329
*