%chk=000012598.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000012598

0 1
 S  -0.1808000      -3.187500      -1.166100    
 O   -5.983700      0.2067000     -0.7399000    
 N    2.557300       1.406100     -0.6683000    
 N    5.311000       2.275700     -0.5275000    
 N  -0.1085000     -0.5908000      0.5418000    
 C    3.548700      0.9601000      -1.654900    
 C    2.912200       2.732900     -0.1498000    
 C    1.216000       1.417300      -1.248900    
 C    4.956000      0.9498000      -1.048100    
 C    4.318900       2.722100      0.4583000    
 C   0.1434000       1.745500     -0.2058000    
 C   0.1041000      0.7922000      0.9881000    
 C    6.651600       2.263100      5.4400001E-02
 C   -1.356600     -0.8990000     -5.6299999E-02
 C   0.9243000      -1.526800      0.8018000    
 C   -1.521500      -2.061900     -0.8346000    
 C   0.9854000      -2.751900      0.1086000    
 C   -2.494800     -8.3300002E-02  0.1260000    
 C    1.912500      -1.296400       1.783900    
 C   -3.728200     -0.3934000     -0.4534000    
 C   -2.763500      -2.366400      -1.419400    
 C    2.007800      -3.679800      0.3756000    
 C   -3.861800      -1.534500      -1.229800    
 C    2.923600      -2.224100       2.048500    
 C   -4.874300      0.4753000     -0.2355000    
 C    2.973200      -3.415700       1.341300    
 C   -4.725400       1.742500      0.6269000    
 C   -6.025400       2.532900      0.7763000    
 C   -5.821500       3.789400       1.606800    
 H    3.534400       1.604600      -2.544300    
 H    3.310300     -5.8300000E-02  -1.985200    
 H    2.239400       3.044400      0.6548000    
 H    2.856700       3.493200     -0.9406000    
 H   0.9937000      0.4397000      -1.693600    
 H    1.151000       2.147600      -2.066400    
 H    5.666500      0.6560000      -1.830100    
 H    5.009500      0.1906000     -0.2557000    
 H    4.331900       2.076200       1.347000    
 H    4.559500       3.739400      0.7905000    
 H  -0.8179000       1.752600     -0.7315000    
 H   0.2461000       2.773400      0.1599000    
 H    1.034700      0.9684000       1.526700    
 H  -0.6610000       1.095800       1.712200    
 H    6.929800       3.264700      0.4006000    
 H    7.394000       1.973100     -0.6975000    
 H    6.730000       1.571500      0.9010000    
 H   -2.421200      0.7995000      0.7487000    
 H    1.914200     -0.4242000       2.428600    
 H   -2.888200      -3.258400      -2.030300    
 H    2.062300      -4.621300     -0.1674000    
 H   -4.806800      -1.802100      -1.694200    
 H    3.662100      -2.016800       2.817600    
 H    3.756000      -4.140100       1.543700    
 H   -3.971300       2.386600      0.1599000    
 H   -4.384600       1.442700       1.624600    
 H   -6.791100       1.905200       1.247400    
 H   -6.408300       2.812100     -0.2125000    
 H   -5.470200       3.541500       2.613500    
 H   -6.763600       4.338300       1.701400    
 H   -5.087000       4.453500       1.140000    


%chk=000012598-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000012598

0 1
S -0.019158 -2.949267 -1.593228
O -6.058752 0.161029 -0.675338
N 2.685294 1.685234 -0.774428
N 5.496183 2.360047 -0.561993
N -0.033306 -0.591306 0.365446
C 3.725216 0.867198 -1.449163
C 3.131786 3.096135 -0.664295
C 1.339194 1.545378 -1.382860
C 5.050255 0.950752 -0.674271
C 4.460685 3.182339 0.104598
C 0.208112 1.806211 -0.361418
C 0.262792 0.794266 0.806605
C 6.817302 2.486471 0.080712
C -1.315942 -0.885877 -0.187153
C 0.829036 -1.659772 0.766262
C -1.487483 -1.990647 -1.070197
C 0.909113 -2.849924 -0.009058
C -2.455184 -0.097702 0.117377
C 1.616718 -1.586749 1.947718
C -3.724870 -0.382221 -0.449923
C -2.752870 -2.304378 -1.609516
C 1.731295 -3.926438 0.375450
C -3.867531 -1.498124 -1.315479
C 2.472998 -2.647612 2.313697
C -4.939586 0.454287 -0.157389
C 2.535147 -3.823814 1.534033
C -4.802724 1.662918 0.777183
C -6.116610 2.442859 0.972419
C -5.944945 3.645602 1.923502
H 3.902605 1.209387 -2.499194
H 3.382629 -0.183475 -1.479624
H 2.362929 3.682069 -0.127356
H 3.269708 3.554797 -1.675982
H 1.236819 0.509205 -1.756422
H 1.209256 2.223437 -2.261943
H 5.827852 0.374724 -1.210283
H 4.905350 0.483093 0.333933
H 4.287015 2.848718 1.161185
H 4.804602 4.233763 0.130679
H -0.766143 1.765835 -0.883156
H 0.300860 2.824405 0.065049
H 1.302002 0.812368 1.172825
H -0.400755 1.109488 1.639093
H 7.133269 3.545450 0.077917
H 7.565004 1.905808 -0.489027
H 6.832775 2.123923 1.140598
H -2.346653 0.747490 0.801540
H 1.552685 -0.704580 2.590932
H -2.852600 -3.170702 -2.271594
H 1.752871 -4.833245 -0.238348
H -4.854172 -1.707730 -1.739112
H 3.078296 -2.558131 3.222336
H 3.190370 -4.651871 1.822251
H -4.015521 2.336416 0.376801
H -4.421752 1.309222 1.758760
H -6.891194 1.755039 1.358947
H -6.485522 2.782714 -0.013095
H -5.611767 3.320556 2.927811
H -6.897195 4.192551 2.047608
H -5.194891 4.361884 1.536379


