%chk=000038356.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000038356

0 1
 S   -1.418900      0.8833000       1.853900    
 S    4.390800      0.8114000     -0.6443000    
 O    4.283500      0.7045000      -2.095600    
 O    5.133700       1.935600     -8.4200002E-02
 N   -1.414100      -1.440200     -0.2827000    
 N   -2.298600      -4.176700      1.3700000E-02
 N    5.058500     -0.6604000     -2.6200000E-02
 C  -0.6960000     -0.3723000     -0.9755000    
 C   -2.471800      -1.996200      -1.135500    
 C  -0.4902000      -2.498400      0.1439000    
 C   -1.641500      0.6906000      -1.558800    
 C   -3.223200      -3.119000     -0.4121000    
 C   -1.242500      -3.620300      0.8680000    
 C   0.4146000      0.2533000     -0.1572000    
 C   -2.447900       1.649900     -0.7029000    
 C   0.1853000      0.8692000       1.084400    
 C    1.722000      0.2498000     -0.6772000    
 C   -3.016100      -5.246000      0.7051000    
 C   -2.406700       1.815000      0.6937000    
 C    2.777100      0.8351000      2.2100000E-02
 C    1.254000       1.449700       1.784500    
 C   -3.322900       2.483700      -1.441800    
 C    2.542800       1.435300       1.253400    
 C   -3.242300       2.779700       1.297800    
 C   -4.135900       3.436200     -0.8307000    
 C   -4.096000       3.583500      0.5450000    
 C    5.144700     -0.8090000       1.448900    
 C    4.657700      -1.927100     -0.6897000    
 H  -0.2207000     -0.8328000      -1.856200    
 H   -2.066200      -2.371200      -2.084600    
 H   -3.240900      -1.252200      -1.363000    
 H   0.2594000      -2.118900      0.8470000    
 H   5.1399998E-02  -2.917700     -0.7153000    
 H   -2.304800      0.2460000      -2.311100    
 H  -0.9939000       1.352600      -2.158600    
 H   -3.766800      -2.705300      0.4484000    
 H   -3.969400      -3.534900      -1.100100    
 H  -0.5232000      -4.406900       1.126600    
 H   -1.660200      -3.237100       1.809000    
 H    1.908500     -0.2223000      -1.639300    
 H   -2.329100      -6.053700      0.9810000    
 H   -3.773100      -5.688200      4.8000000E-02
 H   -3.513900      -4.891000       1.614700    
 H    1.096400       1.918200       2.753700    
 H   -3.372100       2.389700      -2.525900    
 H    3.347300       1.891600       1.822800    
 H   -3.237700       2.920800       2.378100    
 H   -4.794900       4.056500      -1.430100    
 H   -4.725500       4.319600       1.035700    
 H    5.897900      -1.564300       1.695500    
 H    4.183500      -1.119300       1.867800    
 H    5.463400      0.1279000       1.913800    
 H    5.320700      -2.737800     -0.3707000    
 H    4.754400      -1.840000      -1.775100    
 H    3.628600      -2.191500     -0.4314000    


%chk=000038356-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000038356

0 1
S -1.072619 1.656002 1.790365
S 4.801453 0.407776 -0.680216
O 4.664944 0.150750 -2.280241
O 5.791193 1.519890 -0.026348
N -1.318230 -1.001521 -0.459089
N -2.395226 -3.663035 0.022873
N 5.383244 -1.253815 0.039737
C -0.519408 0.051991 -1.146867
C -2.335920 -1.604311 -1.361049
C -0.490294 -2.077197 0.149316
C -1.411961 1.259837 -1.606182
C -3.220422 -2.598448 -0.592413
C -1.380959 -3.064259 0.919994
C 0.645438 0.543357 -0.294022
C -2.602522 1.593673 -0.722422
C 0.486668 1.277609 0.914681
C 1.961793 0.305965 -0.760363
C -3.210571 -4.690014 0.698136
C -2.542648 1.761621 0.683961
C 3.063436 0.758629 -0.021384
C 1.624233 1.742555 1.632687
C -3.869435 1.767617 -1.344497
C 2.929512 1.481403 1.175994
C -3.708597 2.077727 1.429294
C -5.032285 2.093241 -0.617847
C -4.949620 2.244828 0.784670
C 5.526659 -1.161411 1.510687
C 4.531293 -2.360671 -0.451266
H -0.059966 -0.365355 -2.081556
H -1.846046 -2.136783 -2.215703
H -2.979849 -0.808182 -1.769724
H 0.230882 -1.623992 0.850529
H 0.085141 -2.640015 -0.629344
H -1.789503 1.055073 -2.623977
H -0.746927 2.139782 -1.703550
H -3.805787 -2.032391 0.176846
H -3.938036 -3.064999 -1.293405
H -0.751868 -3.874137 1.335504
H -1.856634 -2.520005 1.776197
H 2.119026 -0.218295 -1.709937
H -2.554763 -5.490758 1.085158
H -3.911962 -5.143166 -0.025472
H -3.808848 -4.288221 1.555293
H 1.479580 2.330794 2.545150
H -3.930492 1.645947 -2.433440
H 3.809491 1.865751 1.701103
H -3.641607 2.198219 2.516882
H -5.987695 2.224948 -1.136265
H -5.838556 2.492122 1.374536
H 6.146210 -2.017638 1.833818
H 4.560825 -1.193457 2.064645
H 6.071816 -0.235412 1.757777
H 5.073884 -3.303309 -0.255438
H 4.409402 -2.259421 -1.542410
H 3.532331 -2.418889 0.039293


