! 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    1.8806645738   0.1313604240   1.6326745289
O    2.3055994358  -0.3095740878   2.9420931873
O    1.8977730949   1.5440394076   1.3005125195
O    2.6871932964   1.7890738600  -1.9398145784
O    0.7933478746   0.7137445323  -1.4330584313
O   -2.7865894351   2.3536195906  -0.2548789441
O    0.5975946208  -2.5372816391   1.7868290435
N    0.3022905318  -0.3209233747   1.3815359604
N   -1.3962069365  -1.8499247563   0.9815257184
N   -3.4160535666  -1.5541546244  -0.0147671322
N   -2.0357318927   0.3053740023   0.3971496400
N   -4.1130156724   0.6210361023  -0.6553374557
N   -5.4342964762  -1.1860540193  -1.0499876431
C    2.8278209082  -0.7445460493   0.4137297814
C    2.8816228925  -0.2871878227  -0.9037985771
C    3.5921506737  -1.8226644603   0.8300542490
C    3.7266457154  -0.9296883325  -1.7976072659
C    4.4109915789  -2.4700909384  -0.0830138352
C    4.4803768893  -2.0218376443  -1.3910517972
C    1.9942437580   0.7940653467  -1.4283610086
C   -0.1070187228  -1.6247045949   1.4166421417
C   -2.3167346526  -0.9915280394   0.4333751734
C   -4.2974785398  -0.7047027586  -0.5599199350
C   -2.9772975196   1.0566317711  -0.1656015006
C   -1.5700469115   2.9265870053   0.2521047089
C    1.9519439498   2.8581929579  -2.5409010344
C   -1.6001425312   4.4025148953  -0.0493012485
C   -5.8332523547  -2.5701821171  -1.0775374270
H    3.5621050381  -2.1576466643   1.8565483462
H   -0.3498528374   0.3676186033   0.9731271933
H    3.7865645006  -0.5902845742  -2.8232004706
H    5.0001058655  -3.3185079660   0.2365401932
H    5.1253554889  -2.5191630289  -2.1026995640
H   -1.4996711777   2.7508005508   1.3277660881
H   -0.7135227246   2.4545154498  -0.2309877868
H   -6.0591620152  -0.5074662190  -1.4560180032
H    1.3007439902   3.3480410259  -1.8163275710
H    2.6944630636   3.5689157270  -2.8911403271
H    1.3581811583   2.5078315207  -3.3848624012
H   -1.6469950874   4.5934363397  -1.1218480125
H   -2.4439142849   4.8979252675   0.4314795000
H   -0.6861557416   4.8591112768   0.3310555923
H   -5.9699390079  -2.9102916082  -2.1045269314
H   -6.7725431544  -2.7091175102  -0.5420944139
H   -5.0751574228  -3.1887396151  -0.6087176814
H   -1.6781585142  -2.8215851145   1.0009517728
*