%chk=000172988.chk
%nprocshared=4
%mem=7500MB
#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000172988

0 1
 S    2.274100       3.041700     -0.7287000    
 S    4.958400       2.015500      0.2393000    
 O   -7.050800     -0.8838000      0.7843000    
 N   -5.064300     -0.8963000     -0.4269000    
 N    3.014800      0.4819000     -0.4842000    
 C   -2.992000      0.1510000      0.5609000    
 C   -3.799300     -0.1895000     -0.7281000    
 C   -3.947700       1.028500       1.399100    
 C   -2.894200     -0.8792000      -1.759700    
 C   -1.688500      0.8924000      0.2191000    
 C   -1.777700      6.3100003E-02  -2.196600    
 C   -2.589000      -1.120800       1.348000    
 C   -5.247500      0.3188000       1.736800    
 C   -1.118900      0.8104000      -1.068100    
 C   -5.880800     -0.5155000      0.6408000    
 C  -0.9904000       1.614400       1.207900    
 C   -5.626200      -1.790000      -1.435800    
 C   8.6199999E-02   1.481400      -1.345200    
 C   0.2097000       2.268000      0.9222000    
 C   0.7461000       2.205900     -0.3567000    
 C    3.386500       1.720900     -0.3360000    
 C    4.062600     -0.3469000     -0.1102000    
 C    5.218700      0.3129000      0.3177000    
 C    4.054700      -1.758400     -0.1266000    
 C    2.857700      -2.538700     -0.5705000    
 C    6.363700     -0.3883000      0.7282000    
 C    5.191000      -2.463100      0.2812000    
 C    6.329400      -1.784700      0.7026000    
 C    1.913400      -2.851500      0.5849000    
 H   -4.132600      0.7542000      -1.188200    
 H   -4.176300       1.952200      0.8491000    
 H   -3.490600       1.347900       2.342400    
 H   -3.449100      -1.165200      -2.659900    
 H   -2.476800      -1.806400      -1.350000    
 H   -2.190400      0.8047000      -2.892700    
 H   -1.027000     -0.5182000      -2.746100    
 H   -1.819300      -1.698600      0.8235000    
 H   -2.174100     -0.8611000       2.329500    
 H   -3.434000      -1.793600       1.523200    
 H   -5.984200       1.063300       2.061300    
 H   -5.083300     -0.3559000       2.586300    
 H   -1.363800       1.668600       2.226800    
 H   -5.796300      -1.223000      -2.355700    
 H   -6.578700      -2.217900      -1.111800    
 H   -4.931300      -2.614500      -1.616100    
 H   0.5026000       1.426000      -2.350000    
 H   0.7110000       2.816000       1.716300    
 H    2.312000      -1.975900      -1.337900    
 H    3.171300      -3.472900      -1.052600    
 H    7.256100      0.1344000       1.058800    
 H    5.197600      -3.550400      0.2757000    
 H    7.205000      -2.346700       1.017200    
 H    2.412600      -3.448100       1.355700    
 H    1.048500      -3.416800      0.2238000    
 H    1.545500      -1.933000       1.055200    


%chk=000172988-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000172988

0 1
S 2.304864 3.006227 -0.418131
S 5.263960 1.984042 -0.333736
O -7.135119 -1.186592 0.616725
N -5.201501 -0.807712 -0.636874
N 3.128053 0.341154 -0.141670
C -3.124710 0.088822 0.496051
C -3.913081 -0.078656 -0.845776
C -4.079210 0.857631 1.453595
C -3.019968 -0.723888 -1.926590
C -1.818853 0.868158 0.229299
C -1.880263 0.254347 -2.278817
C -2.730055 -1.287587 1.118527
C -5.362051 0.047897 1.722318
C -1.215594 0.889607 -1.062264
C -5.971053 -0.679561 0.521333
C -1.138523 1.497466 1.304934
C -5.845984 -1.448385 -1.801692
C 0.032602 1.536434 -1.239709
C 0.105434 2.135498 1.128068
C 0.687856 2.145235 -0.155757
C 3.444143 1.602900 -0.276080
C 4.268994 -0.489664 -0.062735
C 5.525465 0.192078 -0.148936
C 4.221828 -1.904087 0.081805
C 2.889553 -2.625135 0.192189
C 6.750562 -0.498005 -0.092859
C 5.458397 -2.586585 0.135626
C 6.699467 -1.902855 0.052295
C 2.204353 -2.411161 1.568596
H -4.158330 0.949717 -1.206628
H -4.329416 1.833782 0.993482
H -3.588779 1.077072 2.418891
H -3.595734 -0.936313 -2.843210
H -2.617781 -1.687017 -1.563264
H -2.290790 1.063523 -2.918515
H -1.117329 -0.261070 -2.891853
H -1.929600 -1.778357 0.538662
H -2.343718 -1.137578 2.143020
H -3.590630 -1.976592 1.166870
H -6.160396 0.690480 2.134010
H -5.180433 -0.729290 2.489539
H -1.576182 1.485466 2.308435
H -5.966278 -0.731593 -2.637372
H -6.840808 -1.787530 -1.473430
H -5.266041 -2.318384 -2.155512
H 0.500381 1.547129 -2.230665
H 0.620091 2.604500 1.971967
H 2.207246 -2.255761 -0.596369
H 3.044408 -3.706836 0.019292
H 7.709347 0.024286 -0.158924
H 5.453119 -3.677631 0.242748
H 7.634973 -2.470866 0.097770
H 2.849675 -2.762151 2.394076
H 1.249559 -2.967210 1.616282
H 1.987979 -1.340198 1.724469


