! 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   -2.5335447739   0.7849142973  -0.9238865273
O    4.6047339066  -0.4158600378  -0.9124522559
O   -2.8865928000   0.5625167176  -2.3073851480
O   -3.0966955557   1.9079470950  -0.2007854154
O    1.2227724233   2.4556542974   0.1398421074
O   -0.2941425088  -0.9392506586  -1.8093828989
O   -1.5220951156   0.9927734059   2.0647814613
O   -3.5179572722   0.8724719040   3.0656199191
N    3.1737616412   1.2501554903  -0.2420239301
N    1.3337077233   0.3933890641  -0.9584297353
N   -0.8807829861   1.0222874289  -0.8230838786
N    2.3186179854  -0.5037550423  -1.2995867919
C   -2.8564703798  -0.7061208916  -0.0190088370
C    3.3886855465   0.0455903977  -0.8509965845
C   -2.9718050498  -0.6981883474   1.3730370617
C    1.8342419752   1.4968484080  -0.2941475451
C    0.0122763235   0.0805812729  -1.2502423213
C    4.7903710446  -1.7103590894  -1.5226456047
C   -3.1129921458  -1.8546161201  -0.7523335756
C    6.2288380593  -2.1188846939  -1.3214744877
C    4.1698650989   2.1048570272   0.3643441324
C   -3.3539072071  -1.8696997728   2.0122232333
C   -3.4651740994  -3.0220507167  -0.0931150584
C   -3.5857161519  -3.0286607572   1.2860030966
C   -2.7251529690   0.4890121519   2.2460773720
C    6.6201534949  -2.2925682781   0.1382081575
C   -1.1760294864   2.1577772941   2.8196603099
H   -0.5572171411   1.8457486412  -0.3130448167
H    4.5412238722  -1.6395954197  -2.5836368711
H    4.1089492551  -2.4270054709  -1.0573078833
H   -3.0502345582  -1.8489776534  -1.8304789688
H    6.3557454621  -3.0644918274  -1.8543192020
H    6.8890914351  -1.4006329129  -1.8144208174
H    3.6792541443   3.0031341652   0.7273940077
H    4.6466825456   1.6034069039   1.2037849388
H    4.9221321104   2.3908576518  -0.3670514134
H   -3.4599269273  -1.8815076488   3.0888158537
H   -3.6558328455  -3.9195270933  -0.6650538882
H   -3.8701228226  -3.9349456787   1.8030302464
H    6.5591867855  -1.3562314592   0.6939436698
H    5.9763347724  -3.0189809442   0.6381468430
H    7.6458702108  -2.6524776955   0.2221791594
H   -0.1662558986   2.4187395165   2.5184501511
H   -1.1915100166   1.9548083602   3.8900803991
H   -1.8472331452   2.9866938844   2.5956081053
*