! 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 "WATER"
end
*xyz 0 1
O    0.0398449974  -3.2060351258  -0.5480370929
O    3.6717426614  -0.2297070465  -1.2072430346
O    0.0415734690  -0.1855200081  -0.9585628461
O    1.1647271981  -0.6812429585  -2.8450499561
O   -1.0089301628  -2.9832757355   3.8944495431
O    1.3630891085   2.2404358121   1.8505845319
O   -4.1108200236  -4.4063267677   0.7456922580
O    3.0832869061   4.1842874842  -2.0041171844
N   -0.5415252064   0.8446828067  -1.6824815384
N   -0.4344987183  -3.0704728051   1.6836351643
N    2.5483011778   0.9801998939   0.3613006941
N   -2.0083019013  -3.7951234766   0.0773446182
N    3.4112600329   1.9535284863  -1.6093737978
C    1.8234976051  -1.7034038654  -0.8171162271
C   -1.3586498615   1.5378555945  -0.9884325723
C   -1.8153724611   1.2799801398   0.3910289820
C   -1.8681890383   2.7428371776  -1.6760664668
C    1.3501449798  -2.8857855087  -0.2808318407
C    3.1686293579  -1.3810787085  -0.6431330849
C    2.1900405597  -3.7558817467   0.3961384783
C    4.0177555233  -2.2173556493   0.0479652660
C    3.5208248957  -3.4136181025   0.5525338999
C    0.9771078208  -0.8244588907  -1.6702083261
C   -1.7656590342   2.3239758046   1.3135763301
C   -1.0291834809   3.4959010748  -2.4978054615
C   -2.3418175533   0.0482743475   0.7743703053
C   -3.1944830183   3.1378636639  -1.5057368855
C   -2.2111789227   2.1319236523   2.6113021134
C   -1.5133672128   4.6223250111  -3.1439550675
C   -2.8118285399  -0.1304533754   2.0664666265
C   -3.6789983777   4.2572410482  -2.1649204406
C   -2.7368407825   0.9042505120   2.9888663186
C   -2.8396194040   5.0025223579  -2.9825657663
C   -0.8308111175  -3.3598564529   0.4697184769
C    3.1774444530   0.9568527107  -0.7864898106
C   -1.3338559136  -3.2600533218   2.6410672355
C    2.0291146839   2.1509812115   0.7128555104
C   -2.8963201618  -3.9751642413   1.0478051617
C    2.9042285336   3.1228521506  -1.2337108386
C   -2.6117342759  -3.7339162337   2.3857672682
C    2.1705058862   3.2901096489  -0.0655774068
C    0.2991405974  -2.4887925487   4.1689895613
C    1.1122096852   1.0453094333   2.5885744325
C   -4.4391989021  -4.6482974558  -0.6202710913
C    3.8309566391   4.0465323065  -3.2102840780
H    1.8140192889  -4.6928513606   0.7824257289
H    5.0564900334  -1.9469803509   0.1805939416
H    4.1846201909  -4.0851357667   1.0787594919
H   -1.3756085644   3.2896492885   1.0193262169
H    0.0078606297   3.2104519161  -2.6156406324
H   -2.4247364491  -0.7570975918   0.0564326433
H   -3.8560564458   2.5641573174  -0.8694803183
H   -2.1556665540   2.9439297270   3.3237457026
H   -0.8528798185   5.2078950361  -3.7693744106
H   -3.2520345697  -1.0760717439   2.3515764601
H   -4.7127831105   4.5486856784  -2.0369576955
H   -3.1005944932   0.7563639415   3.9970335998
H   -3.2162607825   5.8818628127  -3.4879425976
H   -3.3403900627  -3.8854973838   3.1686256821
H    1.7452595807   4.2423589312   0.2158793767
H    1.0725216683  -3.1860600928   3.8490191106
H    0.3475963569  -2.3664657846   5.2472705323
H    0.4721166585  -1.5240023749   3.6921050888
H    2.0391969412   0.5941876325   2.9418337388
H    0.5587670529   0.3192019006   1.9928074951
H    0.5136804280   1.3471858633   3.4428407441
H   -3.8131418831  -5.4270294110  -1.0545687073
H   -4.3580529000  -3.7427573137  -1.2207517417
H   -5.4728510621  -4.9825106348  -0.6180689508
H    3.3630298949   3.3430396031  -3.8981397313
H    4.8561717743   3.7332689815  -3.0155627725
H    3.8405892690   5.0338392892  -3.6633885565
*