%chk=000049060.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000049060

0 1
 S    2.589100       2.014700      0.8093000    
 O   0.3094000     -0.6583000     -2.5000000E-02
 O    1.108800      -1.045000       2.098900    
 N   -3.367000     -0.6087000     -0.2862000    
 C   -4.274300     -0.5234000      -1.439300    
 C   -3.663500      0.4383000      0.7016000    
 C   -5.734100     -0.6642000      -1.004600    
 C   -5.103100      0.3292000       1.206100    
 C   -6.099700      0.3708000      5.3100001E-02
 C   -1.974100     -0.5199000     -0.7235000    
 C   -1.029100     -0.7360000      0.4477000    
 C    1.284700     -0.8319000      0.9093000    
 C    2.630500     -0.7267000      0.2912000    
 C    3.288100      0.4845000      0.2002000    
 C    3.188800      -1.898400     -0.1864000    
 C    4.551400      0.5275000     -0.3899000    
 C    4.452100      -1.855200     -0.7766000    
 C    5.133200     -0.6424000     -0.8784000    
 C    1.697400       2.612600     -0.6524000    
 C    1.011300       3.932500     -0.3552000    
 H   -4.051300      -1.329700      -2.148500    
 H   -4.139400      0.4268000      -1.972900    
 H   -3.492900       1.437600      0.2802000    
 H   -3.044100      0.3457000       1.597300    
 H   -6.391700     -0.5522000      -1.874100    
 H   -5.902500      -1.671800     -0.6037000    
 H   -5.228300     -0.6082000       1.763100    
 H   -5.314300       1.146600       1.905000    
 H   -6.097100       1.371000     -0.3971000    
 H   -7.113600      0.1871000      0.4251000    
 H   -1.763700      -1.289000      -1.478100    
 H   -1.757900      0.4433000      -1.205100    
 H   -1.131600      3.8800001E-02   1.211900    
 H   -1.199600      -1.719800      0.9016000    
 H    2.665200      -2.847100     -0.1112000    
 H    5.100000       1.462000     -0.4801000    
 H    4.905100      -2.766000      -1.157000    
 H    6.116700     -0.6090000      -1.338100    
 H    2.404500       2.742000      -1.478000    
 H   0.9525000       1.871500     -0.9570000    
 H   0.4790000       4.284500      -1.245100    
 H    1.733000       4.706800     -7.3600002E-02
 H   0.2767000       3.830500      0.4509000    


%chk=000049060-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000049060

0 1
S 2.190553 1.904654 0.473979
O 0.377291 -0.572473 -0.075045
O 1.047430 -2.337971 1.277458
N -3.344090 -0.150097 -0.216281
C -4.254313 0.212776 -1.332950
C -3.766383 0.490909 1.056806
C -5.702968 -0.218920 -1.023809
C -5.197703 0.067447 1.442716
C -6.190156 0.401508 0.305854
C -1.914733 0.078204 -0.528222
C -1.041409 -0.924852 0.236123
C 1.340914 -1.347640 0.561762
C 2.747558 -0.934382 0.244308
C 3.218864 0.406104 0.124770
C 3.668971 -2.009014 0.103072
C 4.589247 0.631277 -0.155728
C 5.025432 -1.772810 -0.192158
C 5.488309 -0.444359 -0.327863
C 1.445949 2.219803 -1.256238
C 0.562678 3.472779 -1.190441
H -3.897311 -0.290465 -2.250847
H -4.237373 1.318501 -1.528192
H -3.724851 1.609753 0.968278
H -3.060661 0.202352 1.856689
H -6.362049 0.081602 -1.861075
H -5.734250 -1.323144 -0.949605
H -5.206384 -1.022427 1.636164
H -5.490739 0.578193 2.380083
H -6.262553 1.503473 0.193539
H -7.203948 0.035505 0.555134
H -1.758254 -0.072525 -1.612248
H -1.582214 1.117950 -0.288554
H -1.182396 -0.868503 1.329735
H -1.239606 -1.960489 -0.088162
H 3.294627 -3.028884 0.238871
H 4.944074 1.664671 -0.221299
H 5.715525 -2.615453 -0.305976
H 6.542218 -0.243433 -0.549149
H 2.287557 2.346742 -1.957697
H 0.871996 1.317694 -1.516946
H 0.122477 3.676167 -2.184416
H 1.143053 4.362075 -0.885738
H -0.265781 3.339103 -0.471300


