%chk=000004448.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000004448

0 1
 S   -2.730500      0.5085000       1.564400    
 O   -2.734200       1.958300       1.518600    
 O   -2.489700     -0.1813000       2.817300    
 O   -2.333700     -0.6299000      -3.132000    
 O   -2.159300      -2.052500      -1.374100    
 O    4.054800      0.8796000     -0.1378000    
 O    2.952700       2.448800       1.126100    
 N   -1.656000     -9.0700001E-02  0.3927000    
 N    2.291800       1.949300      -1.041900    
 C   -1.795900      0.3293000      -1.020600    
 C  -0.4975000      0.9788000      -1.502800    
 C  -0.1330000       2.225600     -0.6863000    
 C    1.180900       2.855900      -1.139300    
 C   -2.110100     -0.9143000      -1.821700    
 C   -4.288900     -6.0400002E-02  0.9541000    
 C   -5.008200      0.7426000      8.6099997E-02
 C   -4.761200      -1.297900       1.355800    
 C   -6.729600     -0.9503000     -1.2000001E-03
 C   -6.238100      0.2943000     -0.3954000    
 C   -5.991200      -1.746400      0.8743000    
 C    3.087300       1.819300      8.2099997E-02
 C   -8.045200      -1.429100     -0.5150000    
 C    4.954200      0.6428000      0.9510000    
 C    5.946100     -0.4083000      0.5473000    
 C    5.664000      -1.748900      0.7849000    
 C    7.138700     -3.2200001E-02 -6.0500000E-02
 C    6.586200      -2.725900      0.4099000    
 C    8.061000      -1.009100     -0.4356000    
 C    7.784700      -2.356000     -0.2003000    
 H   -2.617700       1.037400      -1.144800    
 H   0.3139000      0.2419000      -1.443900    
 H  -0.5873000       1.255800      -2.560500    
 H  -4.3299999E-02   1.966300      0.3750000    
 H  -0.9350000       2.968100     -0.7727000    
 H   -1.071100     -0.9117000      0.5895000    
 H    1.109900       3.172200      -2.185400    
 H    1.390300       3.743900     -0.5329000    
 H    2.507400       1.366400      -1.845100    
 H   -4.649900       1.718200     -0.2269000    
 H   -4.198100      -1.935700       2.030000    
 H   -6.806000      0.9251000      -1.074100    
 H   -6.363600      -2.717800       1.188700    
 H   -2.535100      -1.437300      -3.651600    
 H   -8.849400      -1.107200      0.1541000    
 H   -8.244400      -1.036100      -1.517800    
 H   -8.066600      -2.521700     -0.5895000    
 H    4.389700      0.3129000       1.832100    
 H    5.473200       1.573800       1.211500    
 H    4.732700      -2.048200       1.257600    
 H    7.363300       1.013800     -0.2504000    
 H    6.370800      -3.774700      0.5925000    
 H    8.994000     -0.7214000     -0.9113000    
 H    8.502600      -3.116700     -0.4925000    


%chk=000004448-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000004448

0 1
S -3.379399 1.275180 1.093532
O -3.301973 2.685655 0.282992
O -3.126116 1.128006 2.686480
O -2.820774 -0.395918 -3.242888
O -3.082382 -1.770879 -1.387100
O 4.071210 -0.905664 0.257280
O 3.789537 1.375285 0.826694
N -2.034273 0.253948 0.312390
N 2.652612 0.372745 -0.971790
C -1.898963 0.394278 -1.144510
C -0.389618 0.360344 -1.545593
C 0.399543 1.526294 -0.917836
C 1.879431 1.560430 -1.366779
C -2.665616 -0.704012 -1.891292
C -5.067710 0.507464 0.705981
C -5.762310 0.966544 -0.423299
C -5.567085 -0.473024 1.579444
C -7.566914 -0.620401 0.140542
C -7.021878 0.386400 -0.698006
C -6.826066 -1.034343 1.281671
C 3.520025 0.385338 0.096225
C -8.922121 -1.235162 -0.156381
C 5.108655 -1.026427 1.335240
C 6.502702 -0.764051 0.805559
C 7.317720 -1.836225 0.361967
C 7.011138 0.560248 0.749289
C 8.618183 -1.593567 -0.134428
C 8.310326 0.804085 0.252211
C 9.117167 -0.271246 -0.189815
H -2.300153 1.386100 -1.431978
H 0.041258 -0.608444 -1.224422
H -0.334844 0.407968 -2.651348
H 0.341742 1.462642 0.182513
H -0.068515 2.488026 -1.209239
H -2.124249 -0.723695 0.643267
H 1.941551 1.671946 -2.467613
H 2.378777 2.431762 -0.909454
H 2.556341 -0.504778 -1.482954
H -5.349298 1.768354 -1.044286
H -5.002882 -0.766243 2.470765
H -7.589548 0.728753 -1.570531
H -7.241958 -1.800730 1.946022
H -3.289449 -1.141297 -3.708580
H -9.642220 -1.020944 0.655422
H -9.349573 -0.846816 -1.096013
H -8.851193 -2.335002 -0.244566
H 4.989967 -2.066327 1.678732
H 4.839961 -0.320098 2.139703
H 6.930909 -2.862116 0.404915
H 6.375871 1.387960 1.084473
H 9.240883 -2.429677 -0.472223
H 8.695171 1.829344 0.212782
H 10.126802 -0.080814 -0.571465


