! 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   -1.7125447840  -0.4488681204  -1.9198120432
S   -3.7190744056   1.4332544885   1.3540250054
O   -2.3850680682  -1.6058952978  -2.4671869477
O   -1.3409580280   0.6402963718  -2.7938607642
O   -1.3483658298   2.9217723416   1.2926268934
O   -1.2261008102  -2.5557566938   0.0960927662
O   -0.2570339512   1.8907310270  -0.3687722119
O    5.2420436236  -1.2852827218   1.7108711820
N   -0.2991301645  -0.9248792655  -1.1912366163
N    0.9500069351  -2.0501103413   0.4133612261
N    2.1875040574  -0.3622114718  -0.5934009481
N    3.0945462524  -1.7118394606   1.1003940765
N    4.3848955733   0.0050117993   0.1221859541
C   -2.7199783378   0.1394201632  -0.5909275790
C   -2.4321196512   1.1866784337   0.2518551336
C   -3.9752768157  -0.4572753991  -0.3389726668
C   -4.6220867347   0.1539410214   0.6922789008
C   -0.2697550129  -1.8855546807  -0.2176220840
C   -1.2253074707   2.0226663336   0.3323721509
C    2.1129714026  -1.3423764899   0.2891369513
C    3.3477195815   0.2942762581  -0.6366708473
C    4.2006252650  -1.0079245646   0.9665942707
C    3.4526040276   1.4036850023  -1.6186516120
C   -0.2405499818   3.7938227454   1.5255122226
C    5.1485926134  -2.3450692285   2.6621475505
H   -4.3789856681  -1.2931703373  -0.8882497241
H    0.5396228666  -0.3307896626  -1.3032487456
H   -5.5934188820  -0.0954201860   1.0921744272
H    3.4648686931   0.9981313420  -2.6319606942
H    2.5826969079   2.0561787925  -1.5481079162
H    4.3586327492   1.9837121609  -1.4663509211
H   -0.0543582423   4.4328029385   0.6633183562
H   -0.5206663807   4.4082126210   2.3756256019
H    0.6618112863   3.2331678451   1.7664788889
H    4.3880675300  -2.1391354283   3.4146400956
H    6.1233583498  -2.3947174293   3.1391657089
H    4.9326716814  -3.2978895499   2.1805471380
H    0.9586999789  -2.7774962988   1.1173126017
*