! 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    1.7645714534  -0.8881468723   1.5417815465
O    1.7630661002   0.3220754694   2.3297675415
O    2.2191708305  -2.1264937277   2.1284110093
O    2.0455660833   2.5485095782  -1.6283497990
O    0.6942812817   1.6534182503  -0.0828557460
O    0.6452698374  -2.8371408972  -0.3364695637
O   -3.0125845997   1.8034737303   1.7997904316
O   -5.5669010362  -0.3441367599  -1.4250223770
N    3.6746342693  -1.4030555705  -0.3835874171
N    0.2116176266  -1.0596674437   1.0066171797
N    4.2421848370  -0.9030165659  -1.4709422401
N   -1.4098214443  -1.9054216121  -0.4209396460
N   -2.1884408638  -0.0323484027   0.7165049255
N   -3.4871889550  -1.1317070398  -0.9160245198
C    2.6919583416  -0.6029495567   0.0681990323
C    2.6272913170   0.4884801061  -0.7877043091
C    3.6307420787   0.2330685960  -1.7288039820
C    4.1680168392  -2.6736442511   0.1200899772
C    1.6840411600   1.6096119310  -0.7708179779
C   -0.1291939402  -1.9945975040   0.0633069789
C    1.2045217845   3.7084911676  -1.7629901592
C   -2.3999609174  -0.9744427603  -0.1855054001
C    1.4438975057   4.7189586782  -0.6665183119
C   -3.1684189299   0.8460022995   0.9062570400
C   -4.4548436476  -0.2475589113  -0.7206475031
C   -4.3579224502   0.7904406332   0.1988321929
C   -1.7979023473   1.8709283048   2.5439642945
C   -5.6854792775  -1.3910088377  -2.3845909295
H    3.9168232865   0.8260326768  -2.5828404442
H   -0.4609170839  -0.3022805823   1.1952808112
H    3.3670026743  -3.4035932806   0.1744420604
H    4.6293738857  -2.5543488633   1.0961478117
H    4.9164634402  -3.0144436115  -0.5867989079
H    0.1568082722   3.4072767363  -1.8066012845
H    1.4732541909   4.1241382310  -2.7325690031
H    1.1511662470   4.3455760644   0.3141159584
H    2.4902085690   5.0230956140  -0.6263398775
H    0.8481718550   5.6091621967  -0.8731338528
H   -5.1544439264   1.5037860833   0.3521266092
H   -1.9194859120   2.7079465079   3.2266515580
H   -1.6294125409   0.9643395325   3.1264071700
H   -0.9416631632   2.0628890297   1.8979778268
H   -6.6648903697  -1.2627493334  -2.8378246404
H   -4.9207615848  -1.3185457474  -3.1579835033
H   -5.6323787525  -2.3748423043  -1.9184818575
H   -1.6379063749  -2.6017135183  -1.1187123450
*