%chk=000054194.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000054194

0 1
 S    2.794200       4.251400     -7.4999998E-03
 S    5.477100      -3.168800     -9.9200003E-02
 O   0.5512000      -2.160700      0.4854000    
 O    3.065000       4.725700       1.533700    
 O    5.608700      -3.497500      -1.695300    
 O    4.037100       4.452300     -0.7379000    
 O    1.559000       4.871900     -0.4604000    
 O    6.695200      -2.475200      0.2932000    
 O    5.065800      -4.387400      0.5804000    
 N   -6.197400      -1.627900      0.1427000    
 N  -0.3780000      0.3004000      0.5232000    
 N  -0.9291000      0.1448000     -0.5900000    
 C    2.014500     -0.2292000      0.2382000    
 C    3.333700      0.2499000      5.6499999E-02
 C   0.9597000      0.6907000      0.3409000    
 C    2.495900       2.533500      8.7200001E-02
 C    3.557500       1.634400     -1.6899999E-02
 C    4.390300     -0.6696000     -4.6300001E-02
 C    1.790700      -1.613800      0.3117000    
 C    4.149700      -2.041800      2.8899999E-02
 C   -4.628900      0.2519000     -0.1197000    
 C    1.198600       2.062400      0.2659000    
 C   -3.299200      0.6992000     -0.3054000    
 C    2.852400      -2.512900      0.2076000    
 C   -4.885300      -1.126800     -4.2700000E-02
 C   -2.264900     -0.2452000     -0.4085000    
 C   -3.845500      -2.051100     -0.1471000    
 C   -2.537800      -1.611200     -0.3296000    
 C   -5.663200       1.196400     -1.6600000E-02
 C   -3.042800       2.077800     -0.3825000    
 C   -6.484900      -3.022900      0.2247000    
 C   -5.390200       2.562300     -9.5399998E-02
 C   -4.082600       3.002200     -0.2780000    
 C   -7.966400      -3.265300      0.4588000    
 H    4.572900       2.002800     -0.1491000    
 H    5.403600     -0.3011000     -0.1934000    
 H   0.3671000       2.756400      0.3598000    
 H    2.660400      -3.581700      0.2583000    
 H   -4.000900      -3.124300     -9.9600002E-02
 H   -1.749300      -2.349200     -0.4318000    
 H   -6.703000      0.9204000      0.1267000    
 H   -2.037400       2.463200     -0.5315000    
 H   -6.968400     -0.9782000      0.2090000    
 H   -6.200800      -3.532200     -0.7039000    
 H   -5.937100      -3.484500       1.054900    
 H   -6.198800       3.283100     -1.4400000E-02
 H   -3.871200       4.065800     -0.3408000    
 H   0.6175000      -3.130400      0.5097000    
 H   -8.298000      -2.796800       1.391600    
 H   -8.565900      -2.847200     -0.3569000    
 H   -8.173900      -4.338000      0.5214000    
 H    3.846800       4.313900       1.971500    
 H    5.821000      -2.724700      -2.269900    


%chk=000054194-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000054194

0 1
S 2.671457 4.098751 0.654625
S 6.213287 -3.059487 -0.403981
O 1.012464 -2.590725 -0.465636
O 2.627625 4.026344 2.514557
O 6.423719 -2.843301 -2.237750
O 4.134601 4.610064 0.189051
O 1.337341 4.855835 0.140090
O 7.448947 -2.335953 0.346523
O 5.860306 -4.611683 -0.109569
N -6.454403 -1.475565 0.361617
N -0.192581 -0.301378 0.144553
N -1.182874 0.507783 -0.178457
C 2.271791 -0.531049 -0.034608
C 3.581268 0.098922 0.073946
C 1.089414 0.301363 0.108766
C 2.518077 2.240308 0.395145
C 3.692059 1.508116 0.300420
C 4.786801 -0.667740 -0.046743
C 2.241983 -1.953837 -0.299634
C 4.661244 -2.025432 -0.273219
C -4.939321 0.361539 -0.272928
C 1.230512 1.695341 0.311760
C -3.583267 0.841638 -0.402523
C 3.428933 -2.697120 -0.411397
C -5.169550 -0.993133 0.222980
C -2.473669 -0.024067 -0.034477
C -4.053736 -1.810903 0.560511
C -2.741018 -1.334485 0.433383
C -6.014016 1.235098 -0.638352
C -3.360094 2.168187 -0.890590
C -6.797693 -2.819665 0.854846
C -5.770174 2.527831 -1.112377
C -4.429711 2.997125 -1.239679
C -8.323008 -3.007643 0.884796
H 4.672772 1.986527 0.383734
H 5.765762 -0.189645 0.051038
H 0.330860 2.310807 0.401665
H 3.415787 -3.778784 -0.589921
H -4.218812 -2.828007 0.925486
H -1.885504 -1.967910 0.689217
H -7.058671 0.911159 -0.556281
H -2.326418 2.510399 -0.984374
H -7.235794 -0.870003 0.113323
H -6.335877 -3.588228 0.201679
H -6.380036 -2.963103 1.872429
H -6.607218 3.178809 -1.385858
H -4.239623 4.009487 -1.611488
H 1.152235 -3.550133 -0.679515
H -8.804449 -2.273507 1.556641
H -8.760117 -2.901803 -0.125090
H -8.573807 -4.015967 1.255095
H 2.664842 4.968558 2.852280
H 7.262056 -3.322533 -2.504110


