! 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 "1-OCTANOL"
end
*xyz 0 1
S   -1.7294248102  -0.4236600062  -1.9640819444
S   -3.6977689177   1.3605510116   1.3895917449
O   -2.4053672370  -1.5752180896  -2.5195135939
O   -1.3585640783   0.6734318721  -2.8286315170
O   -1.2417253517   2.6955295287   1.4844114438
O   -1.2662051707  -2.4683923510   0.1068985386
O   -0.2491636300   1.8669763132  -0.3454076623
O    5.1601595269  -1.1066923416   1.8007786431
N   -0.3132533640  -0.9100455752  -1.2457493923
N    0.9103650942  -1.9662882578   0.4264139178
N    2.1958645412  -0.3833861400  -0.6869071527
N    3.0339868189  -1.5809652419   1.1511613706
N    4.3741079622   0.0286919092   0.0633047655
C   -2.7327711792   0.1485400803  -0.6245016555
C   -2.4122621519   1.1310922288   0.2818742982
C   -4.0140436461  -0.4098703863  -0.4189385374
C   -4.6474075247   0.1664068795   0.6404358729
C   -0.2983977167  -1.8253532891  -0.2289101839
C   -1.1804453419   1.9229046894   0.4141875409
C    2.0832660821  -1.2790780028   0.2776880742
C    3.3657318867   0.2544116947  -0.7538943773
C    4.1502327679  -0.8979483730   0.9931075810
C    3.5180336027   1.2624819155  -1.8343711428
C   -0.1126169291   3.5240517502   1.7689811276
C    5.0186575684  -2.0618401712   2.8519570282
H   -4.4454718966  -1.1957555754  -1.0188465349
H    0.5364047222  -0.3421752979  -1.3944971819
H   -5.6329377668  -0.0651708692   1.0155261312
H    4.4208614660   1.8523612547  -1.7021791017
H    3.5704221980   0.7588671383  -2.8018730441
H    2.6504228775   1.9213490746  -1.8646923112
H    0.0590941469   4.2472766364   0.9719629257
H   -0.3558982342   4.0500780072   2.6875216980
H    0.7869896387   2.9276492071   1.9216802799
H    5.9701956159  -2.0612251422   3.3762143566
H    4.8208603441  -3.0601638195   2.4629297952
H    4.2253438914  -1.7789044794   3.5435247326
H    0.8982763945  -2.6454317481   1.1771615062
*