! 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   -1.8989605766   0.8372212075   0.7330409411
O   -2.8118170421  -3.0555393109  -0.6906568092
O   -2.0232392586  -0.5376345313   1.1537876878
O   -2.5653164617   1.9081057757   1.4291353480
O   -0.2514914575   3.1792341573  -0.0842142799
O    2.5425770894  -2.0445975854   1.9648305124
O    6.0277725067   0.9335542844   1.2393921239
N   -2.3711595476   0.9519026611  -0.8422682202
N   -0.2511655759   1.0698146077   0.7564919195
N    1.7311811766   2.2207144082   0.4257430108
N    2.1153706750   0.0647322628   1.2033693179
N    3.8785299061   1.5834148965   0.8294136833
C   -4.3586542591  -1.2897573590  -0.9271433361
C   -5.0688426164  -1.4627546815   0.3928941742
C   -5.5672594411  -2.1876381275  -0.7955766827
C   -3.0383124991  -1.9341762751  -1.0969458507
C   -1.9950229828  -1.2216309298  -1.9010784914
C   -1.7236710989   0.1456766092  -1.8122240914
C   -1.2777927048  -1.9823109534  -2.8240404518
C   -0.7946055753   0.7346284037  -2.6625895757
C   -0.3628666026  -1.3939835989  -3.6802116934
C   -0.1307566374  -0.0279114256  -3.6083441586
C    0.3577488663   2.2206599754   0.3422262947
C    2.6050802799   1.2383963370   0.8420095567
C    2.9873457922  -0.8580211980   1.5971813969
C    4.7380978817   0.6550946111   1.2256046457
C    4.3496672241  -0.6164104362   1.6339538559
C    1.1419430919  -2.3052220327   1.9119447252
C    6.4612879263   2.2255598504   0.8249805844
H   -4.5064445132  -0.3476085721  -1.4355151575
H   -4.5473731891  -2.0254593107   1.1560502324
H   -5.6212127914  -0.6069198042   0.7577738498
H   -6.4734285013  -1.8405126410  -1.2745230194
H   -5.4024276793  -3.2559447783  -0.8529990621
H   -1.4668789172  -3.0454580275  -2.8940053249
H   -0.5923279209   1.7954137067  -2.5820115675
H   -2.5207079700   1.9178363968  -1.1200686416
H    0.1635894627  -1.9995945514  -4.4056232756
H    0.5787673504   0.4440265001  -4.2748393284
H    2.1670493942   3.0869726115   0.1374497562
H    5.0612853927  -1.3631010075   1.9548698345
H    0.5833735009  -1.6503982259   2.5816762832
H    1.0207569157  -3.3320430814   2.2465349408
H    0.7535657623  -2.2199672242   0.8961645569
H    7.5427378371   2.2196600089   0.9337751342
H    6.0426624545   3.0135310551   1.4511480971
H    6.2074705094   2.4215252019  -0.2169641332
H    0.3551911925   0.2874855659   1.0419067629
*