! 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   -1.6464882934  -1.3015838149   0.6320583037
O   -0.5087758403  -0.8041104206  -0.4403454184
O   -1.3938789810  -0.6134528388   1.8737935801
O   -1.5742371570  -2.7368314487   0.5465651265
N    1.8341822979   2.4216326461   0.2139268255
N   -0.2079822027   1.4491507315  -0.4775484018
N   -3.0757432541  -0.8180612063   0.0260803967
N    0.1474566348   3.7170315008  -0.6232621358
C    2.0521295636  -1.3183454641   0.7059924985
C    2.5736098909  -2.0782498929  -0.5148813869
C    1.5453832090   0.0549107210   0.3768513658
C    3.0100725786  -3.4964306934  -0.1735034519
C    2.3027563349   1.2271987819   0.5350336912
C    0.2897109776   0.2822015991  -0.1568475538
C    3.5175150604  -4.2645339752  -1.3838244601
C    0.5938725580   2.4970385984  -0.2820330679
C    3.6895742384   1.1788650566   1.0912783451
C   -1.1908310205   4.0044022367  -1.0830924402
C   -3.4983602104  -1.4307454469  -1.2297722961
C   -3.4195840799   0.5956038816   0.1419613820
C   -2.1968620883   4.1914138210   0.0412270633
H    1.2661078042  -1.9080932638   1.1843387184
H    2.8456961145  -1.2477365171   1.4524979942
H    3.4115854785  -1.5289892986  -0.9564000331
H    1.7953890468  -2.1144289493  -1.2829428146
H    3.7895067712  -3.4646203735   0.5941183741
H    2.1669649318  -4.0338074739   0.2721010788
H    2.7510384449  -4.3378863671  -2.1582176590
H    4.3882319157  -3.7789165810  -1.8293253186
H    3.8108034486  -5.2812648584  -1.1176431401
H    4.3249441454   0.4967815497   0.5243998299
H    3.6873116970   0.8291850527   2.1253723296
H    4.1417695512   2.1678841100   1.0693167136
H    0.7499696987   4.4890321521  -0.3896913468
H   -1.1372782807   4.9111217644  -1.6862507195
H   -1.5141644697   3.2055044575  -1.7501051990
H   -3.0065115629  -0.9811724568  -2.0957548331
H   -4.5717904934  -1.2798272551  -1.3253306262
H   -3.3162165637  -2.5014969448  -1.2279165133
H   -3.1608468761   0.9790756786   1.1242290843
H   -2.9347738615   1.2028474216  -0.6242237933
H   -4.4988159761   0.6781117533   0.0289269413
H   -2.2644245455   3.3022719829   0.6682694858
H   -3.1892870497   4.3896044777  -0.3666990773
H   -1.9245260008   5.0329787285   0.6799959207
*