%chk=000066527.chk %nprocshared=4 %mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000066527 0 1 S -0.5895000 1.974100 1.430200 S 0.5896000 -1.974200 1.430200 O 0.1265000 3.090500 0.4774000 O -0.1264000 -3.090500 0.4774000 O -1.599100 2.664600 2.215500 O 0.4500000 1.189600 2.073600 O 1.599100 -2.664500 2.215400 O -0.4500000 -1.189700 2.073600 N -4.924400 0.1306000 -0.5817000 N 4.924300 -0.1306000 -0.5818000 C -0.7243000 2.8600000E-02 -0.5188000 C 0.7243000 -2.8700000E-02 -0.5189000 C -1.419100 0.8977000 0.3223000 C 1.419200 -0.8978000 0.3223000 C -1.423800 -0.8111000 -1.385600 C 1.423800 0.8112000 -1.385700 C -2.818100 -0.7818000 -1.411000 C 2.818100 0.7817000 -1.411000 C -2.813300 0.9271000 0.2968000 C 2.813400 -0.9271000 0.2968000 C -3.513000 8.7300003E-02 -0.5698000 C 3.512900 -8.7300003E-02 -0.5698000 C -3.543300 -1.691500 -2.348800 C 3.543200 1.691500 -2.348800 H -0.8831000 -1.489100 -2.043300 H 0.8831000 1.489200 -2.043100 H -3.375200 1.597600 0.9414000 H 3.375300 -1.597500 0.9414000 H -4.142900 -1.112600 -3.059000 H -2.851900 -2.306700 -2.935200 H -4.193600 -2.375900 -1.794100 H 4.193500 2.376000 -1.794000 H 4.142900 1.112700 -3.059000 H 2.851900 2.306600 -2.935200 H -5.458400 -0.4656000 -1.198100 H -5.410900 0.7673000 3.5799999E-02 H 5.458400 0.4654000 -1.198500 H 5.410800 -0.7675000 3.5500001E-02 H -0.4855000 3.628200 -7.8299999E-02 H 0.4854000 -3.628100 -7.8299999E-02 %chk=000066527-Freq.chk %nprocshared=4 %mem=7GB #p freq=noraman PBEPBE/SDD 000066527 0 1 S -0.714242 2.506462 1.059613 S 0.714433 -2.506622 1.059646 O -0.218555 3.567529 -0.415786 O 0.218964 -3.567945 -0.415643 O -1.872949 3.332189 1.837730 O 0.619620 2.086413 1.863075 O 1.873252 -3.332104 1.837862 O -0.619506 -2.086711 1.863049 N -5.021004 0.235475 -0.699567 N 5.020940 -0.235288 -0.699639 C -0.744050 0.038129 -0.456895 C 0.743969 -0.038290 -0.456934 C -1.504411 1.102563 0.076314 C 1.504421 -1.102678 0.076258 C -1.517277 -0.972873 -1.095561 C 1.517117 0.972804 -1.095545 C -2.919736 -0.940685 -1.190816 C 2.919577 0.940723 -1.190831 C -2.899556 1.202520 0.011898 C 2.899575 -1.202511 0.011833 C -3.633198 0.168442 -0.626270 C 3.633129 -0.168367 -0.626327 C -3.678308 -2.062867 -1.869331 C 3.678058 2.062990 -1.869308 H -0.980643 -1.824549 -1.526111 H 0.980408 1.824473 -1.526022 H -3.404827 2.051139 0.485384 H 3.404921 -2.051093 0.485307 H -4.277880 -1.695564 -2.726711 H -2.988709 -2.832119 -2.251549 H -4.373673 -2.564419 -1.166019 H 4.373387 2.564571 -1.165982 H 4.277655 1.695764 -2.726704 H 2.988400 2.832204 -2.251497 H -5.559368 -0.517549 -1.116099 H -5.525391 1.010780 -0.279122 H 5.559241 0.517790 -1.116155 H 5.525392 -1.010564 -0.279220 H 0.008208 4.469464 -0.045372 H -0.007481 -4.469927 -0.045151