%chk=000125596.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000125596

0 1
 S    1.371700      -4.525900     -0.5840000    
 O    2.862300       1.032500      -1.435700    
 O    5.373800     -0.9877000      0.1321000    
 O  -0.7584000     -0.5301000       1.536900    
 N    4.985800       1.293700      0.1663000    
 N    1.632300      8.5900001E-02  0.2991000    
 N   -1.843800     -8.9900002E-02 -0.4965000    
 N    7.781100     -0.8675000     -0.7190000    
 C    3.675400       1.230300      0.8000000    
 C    3.395500       2.658100       1.254700    
 C    4.164000       3.508600      0.2463000    
 C    5.406300       2.677700     -3.7099998E-02
 C    2.700600      0.7778000     -0.2452000    
 C    5.763300      0.1668000     -5.0799999E-02
 C   0.5429000     -0.4372000     -0.4934000    
 C   0.8302000      -1.856000      -1.004200    
 C    7.160900      0.4286000     -0.5526000    
 C  -0.7486000     -0.3512000      0.3221000    
 C    1.036900      -2.881000      0.1133000    
 C   -3.196500      5.8300000E-02 -0.1077000    
 C   -4.154600      0.3190000      -1.073800    
 C   -3.532300     -5.9599999E-02   1.227600    
 C   -5.501000      0.4698000     -0.7040000    
 C   -5.861700      0.3520000      0.6593000    
 C   -4.865200      8.6900003E-02   1.612800    
 C    1.500200      -5.444800      0.9666000    
 C   -6.497500      0.7345000      -1.657700    
 C   -7.208300      0.5028000       1.029100    
 C   -7.830400      0.8815000      -1.272600    
 C   -8.185000      0.7661000      6.8200000E-02
 H    3.702500      0.5231000       1.636200    
 H    2.331600       2.911900       1.283800    
 H    3.814700       2.817600       2.255600    
 H    3.572900       3.629000     -0.6693000    
 H    4.403900       4.505600      0.6262000    
 H    5.788000       2.823700      -1.051200    
 H    6.203600       2.897900      0.6810000    
 H    1.606500     -7.2300002E-02   1.302600    
 H   0.4435000      0.2180000      -1.368500    
 H  -6.3999998E-03  -2.175200      -1.639600    
 H    1.724600      -1.826000      -1.640600    
 H    7.713400       1.019000      0.1836000    
 H    7.128900      0.9596000      -1.507900    
 H   0.1412000      -2.952000      0.7374000    
 H    1.882600      -2.594000      0.7459000    
 H   -1.672600      7.6000001E-03  -1.494900    
 H    7.300900      -1.391600      -1.449900    
 H    8.739100     -0.7462000      -1.045200    
 H   -3.865700      0.4075000      -2.119500    
 H   -2.837100     -0.2590000       2.029300    
 H   -5.121000     -6.8999999E-03   2.666300    
 H    2.314400      -5.048300       1.578700    
 H    1.711300      -6.494700      0.7467000    
 H   0.5605000      -5.389100       1.522300    
 H   -6.243300      0.8288000      -2.711400    
 H   -7.508400      0.4165000       2.071400    
 H   -8.591300       1.086300      -2.020100    
 H   -9.222800      0.8808000      0.3674000    


%chk=000125596-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000125596

0 1
S 1.532667 -3.469953 -1.414534
O 2.885840 1.622254 -1.517979
O 4.150048 -1.032451 0.967552
O -0.771842 0.443523 1.522445
N 5.030945 1.049395 0.459134
N 1.488595 0.977993 0.224369
N -2.051615 0.315255 -0.450316
N 6.525609 -2.336084 0.624323
C 3.761270 1.745968 0.789564
C 4.173107 3.243780 0.771539
C 5.311746 3.297959 -0.278771
C 6.079004 1.973689 -0.051231
C 2.681244 1.433598 -0.275231
C 5.130833 -0.316050 0.566407
C 0.387059 0.556786 -0.643301
C 0.716099 -0.783821 -1.384433
C 6.482443 -0.945649 0.183872
C -0.866235 0.437949 0.255247
C 1.058704 -1.927547 -0.416183
C -3.384847 0.166739 0.036962
C -4.416023 0.058553 -0.908397
C -3.686745 0.135761 1.442025
C -5.778298 -0.080438 -0.500540
C -6.089198 -0.109043 0.914938
C -5.011358 0.000769 1.853202
C 2.700710 -4.259895 -0.163999
C -6.850589 -0.191029 -1.448455
C -7.455060 -0.245245 1.327028
C -8.172006 -0.322588 -1.016655
C -8.478793 -0.349720 0.382239
H 3.409236 1.413886 1.783125
H 3.327536 3.902755 0.515285
H 4.546950 3.531482 1.771476
H 4.874668 3.302091 -1.290521
H 5.962560 4.180191 -0.158755
H 6.525823 1.587082 -0.984328
H 6.886003 2.093369 0.699712
H 1.347027 0.803788 1.226633
H 0.229677 1.334611 -1.417704
H -0.137809 -1.064830 -2.033828
H 1.578459 -0.587357 -2.045410
H 7.294045 -0.339646 0.642707
H 6.595866 -0.829248 -0.920599
H 0.210797 -2.182697 0.243044
H 1.937250 -1.660605 0.195662
H -1.963169 0.327691 -1.470197
H 5.620567 -2.667327 0.974208
H 7.014534 -2.988686 0.012938
H -4.187189 0.079824 -1.982731
H -2.870476 0.219719 2.160909
H -5.240426 -0.022468 2.925171
H 3.460459 -3.520800 0.137007
H 3.175232 -5.115023 -0.670999
H 2.141718 -4.613718 0.716663
H -6.618659 -0.170793 -2.520179
H -7.685247 -0.266475 2.398924
H -8.983183 -0.406173 -1.748253
H -9.520162 -0.453501 0.705617


