%chk=000004513.chk
%nprocshared=12
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000004513

0 1
 S   0.2984000      -2.263000       1.107000    
 S    4.934800      -1.223900     -0.2744000    
 O   -4.421000       2.317800      -1.121000    
 O   -6.077700      0.9005000      -1.433500    
 N    4.361500       2.166400      0.4213000    
 N    2.555300     -0.3161000     -0.7176000    
 N   -2.583300      -1.011300      0.7361000    
 N   -3.694900       1.057000       1.299000    
 N   -4.902400       1.175400      -1.149000    
 C    4.326400       1.406000     -0.8353000    
 C    3.820800      3.0099999E-02 -0.6366000    
 C   -1.263800      -3.076100      0.6511000    
 C    2.447300      -1.672000     -0.4769000    
 C    1.089600      -2.293600     -0.5171000    
 C   -2.211000      -2.138300     -8.6999997E-02
 C    3.628800      -2.334100     -0.2175000    
 C    3.029100       2.668700      0.7442000    
 C    5.317100       3.265600      0.3192000    
 C   -3.439700      3.2800000E-02  0.3800000    
 C   -4.038700      9.5399998E-02 -0.8289000    
 C   -3.176500       1.212700       2.636900    
 H    3.724500       1.921800      -1.595900    
 H    5.336400       1.343700      -1.264700    
 H   -1.733300      -3.419500       1.579600    
 H   -1.052700      -3.965600      4.8700001E-02
 H   -3.113100      -2.704800     -0.3482000    
 H   -1.766600      -1.794700      -1.027300    
 H   0.4763000      -1.747300      -1.240100    
 H    1.169400      -3.330500     -0.8616000    
 H    3.786200      -3.381900     -3.7000000E-03
 H   -2.185000     -0.9487000       1.667300    
 H    3.052500       3.229500       1.685900    
 H    2.632200       3.332200     -3.3000000E-02
 H    2.317100       1.851300      0.8985000    
 H    5.062800       3.962100     -0.4881000    
 H    5.358600       3.828700       1.258500    
 H    6.329300       2.884800      0.1422000    
 H   -4.328600       1.791700       1.001000    
 H   -3.989200     -0.6348000      -1.624100    
 H   -3.470000      0.3677000       3.267200    
 H   -3.574600       2.127100       3.087200    
 H   -2.084900       1.288200       2.623300    


%chk=000004513-Freq.chk
%nprocshared=12
%mem=21GB
#p freq=noraman PBEPBE/SDD

000004513

0 1
S -0.359274 -3.737357 1.087264
S 3.671472 -0.375593 0.390513
O -1.615923 3.307017 0.621024
O -1.875969 3.137829 -1.658431
N 2.601645 2.327038 -0.487052
N 1.361532 -1.161853 -0.694371
N -1.743773 -0.927140 0.807376
N -1.505997 1.092935 2.002676
N -1.794278 2.568578 -0.487278
C 1.907781 1.251027 -1.222799
C 2.129582 -0.094559 -0.581018
C -1.787345 -3.231246 -0.059589
C 1.896007 -2.292518 -0.038466
C 1.159026 -3.595590 -0.088166
C -1.807644 -1.736944 -0.419937
C 3.111090 -2.069552 0.593081
C 1.900956 2.723792 0.759377
C 2.914525 3.496022 -1.339661
C -1.699292 0.450024 0.810365
C -1.854388 1.176644 -0.403939
C -1.369748 0.420325 3.292261
H 0.807534 1.409174 -1.324082
H 2.319548 1.215726 -2.251016
H -2.687325 -3.522209 0.510138
H -1.731929 -3.846360 -0.972619
H -2.749307 -1.520282 -0.962413
H -0.949651 -1.494580 -1.078016
H 0.769318 -3.795688 -1.100307
H 1.805424 -4.432715 0.216982
H 3.707784 -2.777909 1.164960
H -1.315387 -1.420666 1.601107
H 2.546218 3.414078 1.330938
H 0.923255 3.225552 0.570729
H 1.718633 1.832549 1.385550
H 2.004876 4.028458 -1.706628
H 3.519328 4.214619 -0.758980
H 3.510274 3.174924 -2.212663
H -1.503404 2.132120 1.888303
H -1.989748 0.678393 -1.358982
H -2.246741 -0.219069 3.517386
H -1.294051 1.184716 4.081063
H -0.457236 -0.208715 3.348023


