! TPSS D3BJ def2-TZVPP def2/J ! PAL8 defgrid2 XYZFILE CHELPG %maxcore 8192 * xyz 3 1 N -1.66622344 -5.20104301 2.47541420 C -1.96011777 -4.53857947 1.20727021 H -1.14144751 -3.84304462 1.02607622 C -1.93239920 -5.58896578 0.07881716 H -2.74313438 -6.30550153 0.19870865 H -0.99989927 -6.14519206 0.19303284 C -1.95639598 -5.02712639 -1.35919176 H -1.25776215 -4.19635638 -1.42731627 C -1.50756196 -6.11493037 -2.33774250 H -1.47799314 -5.71104416 -3.34937070 H -0.50670284 -6.45469905 -2.07300063 H -2.19367734 -6.96061986 -2.30223236 C -3.33657844 -4.56437885 -1.82744286 H -3.62961303 -3.66981909 -1.29426412 H -3.30358320 -4.31688143 -2.88726659 H -4.07389245 -5.34883252 -1.66835331 C -3.23841923 -3.68921481 1.29945507 O -3.16616231 -2.50974996 0.95345852 N -4.37371677 -4.19023229 1.83746156 C -4.73725832 -5.59781123 1.97195345 H -3.99499349 -6.16785366 2.52851032 H -4.87357947 -6.03101120 0.98075200 C -6.07242870 -5.62986844 2.71705439 H -5.89173578 -5.72539360 3.78944006 H -6.71085986 -6.44127154 2.36376039 C 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-0.82313548 H 1.73534091 -5.32781468 -1.42082166 H 3.23003893 -5.11041508 -0.51570439 H 1.72698350 -4.33141239 0.05382190 C 1.31305322 -2.80900373 -2.17480673 H 0.78442852 -3.55845929 -2.76537703 H 0.69457178 -2.49748067 -1.33518294 H 1.51736487 -1.95665194 -2.82047241 C 5.72180310 -3.06009328 -1.61143875 O 5.70805155 -4.18025029 -2.11603182 N 6.45074176 -2.06215697 -2.11742745 H 6.28702378 -1.15038534 -1.70995855 C 7.21713493 -2.09996139 -3.36675140 H 7.81454347 -3.01169315 -3.38642979 H 7.88809678 -1.24219166 -3.40606139 C 6.33701246 -2.08337875 -4.62120406 O 6.66342597 -1.41172100 -5.59717234 N 5.20098678 -2.77926942 -4.57429115 H 5.04227507 -3.33544064 -3.74468874 C 4.19672761 -2.81868752 -5.62805001 H 3.61292218 -3.73135133 -5.52106877 H 4.70142795 -2.85419092 -6.59358255 C 3.22549856 -1.63985492 -5.64012646 O 3.15313764 -0.83321720 -4.71064247 N 2.43965220 -1.57705592 -6.71939046 H 2.55547724 -2.28681569 -7.42395106 C 1.32050989 -0.63810503 -6.86658328 H 1.74065611 0.36535335 -6.78491670 C 0.68901023 -0.75167766 -8.27099363 H 1.49392669 -0.63562971 -8.99613593 C 0.01890823 -2.10376723 -8.54762535 H -0.31681132 -2.13980437 -9.58345821 H 0.72374253 -2.91840672 -8.38492282 H -0.84184699 -2.24463066 -7.89370261 C -0.32126724 0.36848126 -8.53757278 H -0.64558557 0.32533724 -9.57804296 H -1.19584270 0.26098114 -7.89695005 H 0.14268009 1.33871279 -8.36198900 C 0.30525734 -0.80382879 -5.74057312 O -0.04914854 -1.91500989 -5.34867131 N -0.18096446 0.32485192 -5.22905262 H 0.11460306 1.20161091 -5.62997221 C -0.98043468 0.39140131 -4.01302485 H -1.32696371 -0.60456059 -3.73283468 C -0.09538273 0.92176323 -2.87844022 H 0.39017933 1.83541525 -3.21920184 H 0.69132600 0.20012571 -2.66473561 C -0.83530389 1.23185565 -1.58907280 C -1.17833086 0.19658946 -0.69856148 H -0.89763881 -0.82280487 -0.91356890 C -1.86641887 0.49432403 0.49113344 H -2.08274945 -0.28680655 1.20403814 C -2.21475214 1.82168099 0.79437169 H -2.73236831 2.04367173 1.71556852 C -1.87087063 2.85565877 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0.51373379 1.97486491 O -5.69509989 0.60476963 2.26467719 C -9.50165692 3.29712154 1.23357544 O -9.42152894 4.51335648 0.92064950 O -7.36411471 -0.50020515 1.29732647 H -8.28127774 -0.65808210 1.53288294 O -10.69186366 2.79316482 1.84540510 H -11.36294404 3.47958433 1.85431507 H -1.32229837 -4.52866980 3.13087573 H -2.50059370 -5.61962309 2.83404631 H -0.97456669 -5.90838459 2.32954157 *