! 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   -2.0391472346   1.0314829714   1.4224224159
O   -1.8971422022   0.0200885262   2.4438484269
O   -2.7132135167   2.2696860979   1.7315319623
O   -1.1318760414   2.7697304017  -0.7446698920
O    5.1463976965   0.4787719541  -1.7638184705
O    3.0515263647  -0.9332866475   2.1291637681
N   -3.8662633804   0.8147082820  -0.6415944747
N   -0.4967865782   1.3416397562   0.9021637302
N   -4.2440757347   0.0259753772  -1.6305495386
N   -1.3051849318  -2.9863692385  -0.9865666279
N   -0.3677456164  -1.6401861340   0.4746960276
N   -0.1947828907  -3.4659127439  -0.4988874421
N    1.0145604958   2.0766832007  -0.7050556248
N    0.3801605602  -2.6877010991   0.3692525358
N    3.0865199195   1.2980337247  -1.2232168521
N    2.0227816698   0.5743180534   0.7531807897
C   -2.8011704780   0.3029057095   0.0126117197
C   -2.4743522233  -0.8947879729  -0.6068218259
C   -3.4235699834  -1.0036806803  -1.6300326114
C   -1.3996662391  -1.8290368381  -0.3593146056
C   -4.5990786072   2.0477087684  -0.4222637300
C   -0.2651732224   2.1118842882  -0.2104279962
C    2.0860392027   1.2763652928  -0.3630456376
C    0.3361152844  -4.7557796242  -0.8734452160
C    4.1160580571   0.5136963259  -0.9385023110
C    3.0608484786  -0.2095784005   1.0269168927
C    4.1661209316  -0.2890827257   0.1950518838
C    5.1041086338   1.2668964826  -2.9495701922
C    1.9768248905  -0.7837158827   3.0541135068
H   -3.5244843278  -1.7905793406  -2.3607945432
H    0.2573393278   0.7142775791   1.2180584475
H   -3.9386254097   2.9065964802  -0.4878815625
H   -5.1023388966   2.0387009031   0.5405433872
H   -5.3429289402   2.1093393844  -1.2093654708
H    1.3108347092  -4.8705811053  -0.4113149089
H    0.4328384688  -4.8064757855  -1.9542818229
H   -0.3299969055  -5.5420869612  -0.5268921899
H    5.0108420282  -0.9249855452   0.4162494790
H    6.0319046493   1.0558052200  -3.4750133860
H    5.0536656547   2.3326670591  -2.7257527767
H    4.2621789201   0.9944163096  -3.5863878295
H    1.0217285051  -1.0853648484   2.6256125728
H    1.9064571130   0.2400374207   3.4239645707
H    2.2133111416  -1.4431494803   3.8851875783
H    1.1457241339   2.6238488838  -1.5460411502
*