! 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    1.7359466331   1.7613819531  -0.7459918775
O    2.8472785366   0.6126084960  -0.5544656655
O    1.6862137101  -1.7035153560  -0.0593843837
O    2.0141334570   2.6702832231   0.3320931833
O    1.7232249591   2.1821794443  -2.1189897465
O   -1.5610465855   1.7802433944   3.5238070784
O   -5.3445298602  -0.4311214200   1.9965409505
O   -0.1074615134  -0.0707644231  -2.2996773996
N    0.3047535933   1.0539496982  -0.3540992839
N   -1.6571534224  -0.1376807300  -0.6637108396
N   -1.5797772778   0.8340625817   1.4450821259
N   -3.5012953358  -0.2847034915   0.6602248486
C    2.9752312011  -0.4047282510  -1.4938490581
C    2.3792864942  -1.6350418854  -1.2025198650
C    3.7227234015  -0.2054827820  -2.6339751020
C    2.5499158882  -2.6749438453  -2.1097615616
C    3.8887471355  -1.2525374992  -3.5314447783
C    3.2992866449  -2.4764245371  -3.2634136218
C    1.0147308051  -2.9129167889   0.2746586792
C   -0.4493483404   0.2625814809  -1.1910943956
C   -2.2666962474   0.1615381981   0.5361922088
C    0.3953217509  -2.7335036556   1.6375196384
C   -2.2009484996   1.1037459983   2.5903379199
C   -4.1070802285  -0.0153413096   1.8086212370
C   -3.4998855340   0.6945809645   2.8385612776
C   -0.2252275150   2.2111092894   3.2744898554
C   -5.9901494522  -1.1673325915   0.9609467917
H    4.1820237833   0.7570824409  -2.8172181339
H    2.1047651767  -3.6444366236  -1.9334535044
H    4.4743336262  -1.1068182421  -4.4286044950
H    3.4204464349  -3.2988260845  -3.9561140494
H    1.7208783717  -3.7492723896   0.2914091496
H    0.2497323574  -3.1369252168  -0.4763483478
H   -0.0666365139   1.2087309241   0.5979280029
H   -2.2192493962  -0.6889101922  -1.2994243190
H   -0.1744039048  -3.6254667936   1.8969743247
H    1.1547409833  -2.5847337640   2.4053794635
H   -0.2865994048  -1.8835294403   1.6633922945
H   -4.0054093240   0.9106458943   3.7684385547
H   -0.1753883621   2.9048598362   2.4343758735
H    0.0890770122   2.7308833373   4.1755269037
H    0.4458292256   1.3681278785   3.1042770807
H   -6.9875915623  -1.3838966013   1.3345084238
H   -6.0695146292  -0.5874385670   0.0414386549
H   -5.4745707000  -2.1047724957   0.7512364136
*