! 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   -2.2342488633  -1.6123419221   0.1777602307
O   -1.6323540877   0.8011452280  -1.3204347593
O   -2.7948988361  -2.4955868256   1.1780236546
O   -2.0585479498  -2.0970408433  -1.1774128114
O    0.8094446931   2.3418009231  -0.5117969267
O   -1.2358093176  -0.3274515531   2.6759134793
O    2.8279001724  -1.4841228743  -1.9695674248
O    5.3089639216   0.3834640699   1.2802013724
N   -0.6965157635  -1.1679774571   0.6356568474
N    0.9155893740  -0.2052828161   2.0021379479
N    3.1424845994   0.1007728626   1.6450712907
N    1.8162971508  -0.8815447389  -0.0282404497
N    4.1126556399  -0.5702144075  -0.4016869904
C   -3.1573466908  -0.1135083834   0.1882285405
C   -2.7529573116   0.9647165515  -0.6121035344
C   -4.3030688759  -0.0478795968   0.9681636290
C   -3.5375657865   2.1162166402  -0.6047163009
C   -1.0664143338   1.8997099560  -2.0273753132
C   -5.0776046960   1.0981075715   0.9572770921
C   -4.6869486203   2.1697275787   0.1684839135
C   -0.3387038137   2.8739614216  -1.1220952913
C   -0.4115947004  -0.5582260930   1.8216008234
C    1.9912279045  -0.3380067391   1.1734053062
C    1.9321877466   2.3028408306  -1.3559953280
C    2.9065676861  -0.9713840712  -0.7673109004
C    4.1649457612  -0.0481190263   0.8109933846
C    1.5619888296  -1.9551638059  -2.4361533509
C    6.4714988455   0.2898686802   0.4568190733
H   -4.5897902495  -0.8886481850   1.5839415477
H   -3.2715881022   2.9790574429  -1.1983290794
H    0.0539777356  -1.2330405731  -0.0625740170
H   -1.8253496856   2.4279359712  -2.6108344672
H   -0.3850693218   1.4481483676  -2.7491328984
H   -5.9719337344   1.1537527870   1.5616210989
H   -5.2816975098   3.0734549587   0.1524680164
H   -0.0946018090   3.7596613941  -1.7250592706
H   -0.9928846813   3.2157368338  -0.3159089145
H    1.1117728561   0.2309980826   2.8941583649
H    2.1083115425   3.2675872164  -1.8471802918
H    2.8075523465   2.0874174972  -0.7441473477
H    1.8632386266   1.5411843848  -2.1409777487
H    0.8273416054  -1.1510900868  -2.4898152352
H    1.1815879311  -2.7632468835  -1.8114783437
H    1.7423671023  -2.3350203357  -3.4376264903
H    6.7031830168  -0.7449585329   0.2070533414
H    7.2812271067   0.7081494961   1.0481398650
H    6.3586829910   0.8670331207  -0.4605201048
*