%chk=000095999.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000095999 0 1 O 1.687500 -2.310200 -4.2300001E-02 O -2.767200 -1.303200 -0.1013000 O -0.8109000 2.409600 -0.5067000 N -0.8487000 0.1204000 -3.1599998E-02 N -0.6160000 -2.127200 -8.1000000E-02 C 0.6013000 -0.1173000 -1.3000000E-03 C 1.373000 0.4857000 -1.190100 C 1.293000 0.3890000 1.275500 C 2.423900 1.403100 -0.5685000 C 2.679900 0.8111000 0.8067000 C 0.6615000 -1.643200 -4.5699999E-02 C -1.556600 -1.121300 -7.4000001E-02 C -1.379300 1.424200 -3.2499999E-02 C -2.741500 1.579300 0.5927000 H 0.7451000 1.032000 -1.900400 H 1.882300 -0.2952000 -1.768500 H 1.352000 -0.3634000 2.069200 H 0.7721000 1.260900 1.688900 H 2.022400 2.418500 -0.4697000 H 3.333700 1.458500 -1.173200 H 3.338000 -6.2100001E-02 0.7279000 H 3.145800 1.529000 1.487800 H -0.8464000 -3.113900 -0.1106000 H -3.511300 1.334100 -0.1434000 H -2.875800 2.614500 0.9199000 H -2.842300 0.9311000 1.467300 %chk=000095999-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000095999 0 1 O 1.705424 -2.387048 -0.245563 O -2.827054 -1.266336 0.231963 O -0.594929 2.414411 0.186114 N -0.845196 0.113280 0.133062 N -0.634308 -2.133844 0.006947 C 0.636083 -0.137467 0.027117 C 1.348080 0.552226 -1.194183 C 1.437932 0.322295 1.300669 C 2.425664 1.485960 -0.584068 C 2.804800 0.787856 0.744877 C 0.686819 -1.675230 -0.095506 C -1.590466 -1.099781 0.139229 C -1.382092 1.428825 0.215561 C -2.885273 1.583460 0.332526 H 0.621748 1.089807 -1.824641 H 1.828449 -0.232474 -1.806638 H 1.519901 -0.483684 2.050689 H 0.905296 1.174822 1.754277 H 1.982625 2.475182 -0.377583 H 3.288796 1.616673 -1.259875 H 3.453649 -0.086152 0.549821 H 3.328725 1.456326 1.450569 H -0.910738 -3.116414 -0.026268 H -3.408341 1.126991 -0.524932 H -3.104261 2.660595 0.381258 H -3.275831 1.073721 1.229678