! 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   -2.0685245024   0.6941400187  -1.3315636177
O   -2.7647196798   1.8336253425  -1.8830523198
O   -1.9484708309  -0.5205400875  -2.1089615168
O   -1.0817402092   2.8046759773   0.4296373244
O    3.0400101916  -1.1930145933  -2.1196033318
O    5.4754071898   1.1660403748   1.0494726517
N   -3.8219573863   0.9262052854   0.7989601789
N   -0.5090253166   1.1143077940  -0.9712005950
N   -4.2089734898   0.3093232266   1.9003725405
N   -1.6000924095  -3.0703052544   1.3028596321
N   -0.2935117068  -1.6442196778   0.2570851925
N   -0.4473280922  -3.5871928803   0.9745871117
N    1.0802418280   2.1637849523   0.3608820235
N    0.3433960674  -2.7641832665   0.3521622297
N    2.0438382309   0.4778461953  -0.9163513342
N    3.2728536551   1.6740949160   0.7047122507
C   -2.7921356488   0.2760545226   0.2132622642
C   -2.5070180476  -0.8332545060   0.9936327684
C   -3.4335208338  -0.7484153635   2.0362065916
C   -1.4836724268  -1.8421343292   0.8385899843
C   -4.5064641491   2.1451855819   0.4051866550
C   -0.2279084949   2.0763900754  -0.0352135656
C    2.1767912930   1.3939665997   0.0245755706
C   -0.0816185358  -4.9544779536   1.2711632408
C    3.1178368171  -0.2545951013  -1.1915923986
C    4.3390274669   0.9428956610   0.4107531915
C    4.3276042820  -0.0645415436  -0.5462809540
C    1.8102097112  -1.3767715842  -2.8193279159
C    5.5243086247   2.1907032470   2.0400162473
H   -3.5493731495  -1.4117629880   2.8779968800
H    0.2355067088   0.4356086149  -1.1894163380
H   -5.0381254321   2.0105706530  -0.5319758878
H   -3.8066746926   2.9700240002   0.3208343843
H   -5.2236157526   2.3663049117   1.1875920734
H   -0.7785533344  -5.6326203857   0.7875282633
H   -0.1000514537  -5.1127038527   2.3454953588
H    0.9195680449  -5.1276497224   0.8932701651
H    5.2025579286  -0.6551953912  -0.7742731052
H    1.5147120477  -0.4766601665  -3.3582081540
H    1.0092334340  -1.6865627339  -2.1490655528
H    1.9971262572  -2.1717892110  -3.5355804034
H    5.3006639027   3.1701033520   1.6187264384
H    6.5444753690   2.1876218673   2.4132440025
H    4.8413121534   1.9876089541   2.8641006117
H    1.2514933180   2.8684797974   1.0661850136
*