%chk=000005451.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000005451

0 1
 S    3.236700      0.7358000      -1.061800    
 P   -3.463700       2.599500     -0.5366000    
 P  -0.6761000       2.766400      0.4132000    
 P    2.182500       2.083900      0.1492000    
 O   -2.039300     -0.8146000      -1.127500    
 O   -2.907000      -3.745100      -2.305500    
 O   -3.400900      -2.426800       1.002300    
 O   -4.237800       1.233100     -0.9252000    
 O   -1.909500       2.163700     -0.4391000    
 O   -3.878600       2.831900       1.009500    
 O   -3.726800       3.772600      -1.435200    
 O   0.5957000       1.940500     -0.1366000    
 O  -0.4738000       4.237400     -0.2261000    
 O  -0.8700000       2.744900       1.900700    
 O    2.461000       3.597200     -0.3670000    
 O    2.531800       1.904100       1.601600    
 O    5.737800      0.1260000      -2.838000    
 N  -0.2115000      -2.208800     -0.5465000    
 N    1.854100      -2.800900      4.7200002E-02
 N  -0.8726000     -0.9628000       1.431100    
 N   0.9173000     -0.9172000       3.089300    
 N    3.027300      -1.988700       2.732200    
 N    6.671900     -0.6174000     -0.8738000    
 C   -2.461000      -3.177800      -1.076000    
 C   -3.599200      -2.430900     -0.4060000    
 C   -1.420100      -2.091800      -1.364700    
 C   -3.452300      -1.023700     -0.9721000    
 C   -4.032900      8.7600000E-02 -0.1168000    
 C  -1.1800000E-02  -1.686300      0.6995000    
 C   0.9367000      -2.869600     -0.8948000    
 C    1.274700      -2.064200       1.049600    
 C    1.734100      -1.651700       2.296400    
 C  -0.3170000     -0.6226000       2.614400    
 C    4.979600       1.103000     -0.7746000    
 C    5.820600      0.1730000      -1.612400    
 H   -2.057400      -3.992900     -0.4657000    
 H   -4.591600      -2.842500     -0.6147000    
 H   -1.089800      -2.107500      -2.410300    
 H   -3.879100     -0.9875000      -1.983100    
 H   -5.015400     -0.2023000      0.2691000    
 H   -3.383500      0.3168000      0.7342000    
 H   -3.597800      -4.395300      -2.091600    
 H   -3.456900      -3.348400       1.307200    
 H    1.045700      -3.380400      -1.841700    
 H  -0.9442000     -3.4100000E-02   3.275400    
 H    3.639300      -2.534900       2.141400    
 H    3.338700      -1.676100       3.641700    
 H   -4.758300       3.215800       1.212100    
 H   -1.093900       4.954000      2.7000001E-02
 H    5.198800       2.133500      -1.069500    
 H    5.199400      0.9961000      0.2913000    
 H    2.132500       4.347300      0.1730000    
 H    6.725600     -0.5690000      0.1385000    
 H    7.285600      -1.285800      -1.328100    


%chk=000005451-Freq.chk
%nprocshared=8
%mem=21GB
#p freq=noraman PBEPBE/SDD

000005451

0 1
S 3.553789 2.003765 -1.667252
P -2.992642 2.571528 -1.212837
P -0.557692 1.934471 0.604991
P 2.624992 2.282802 0.365521
O -2.018121 -0.811545 -1.406485
O -2.634661 -3.797809 -2.357265
O -3.492217 -2.452742 1.027109
O -4.116915 1.333133 -0.909017
O -1.364648 2.051398 -0.919876
O -3.003897 3.579079 0.236740
O -3.225850 3.324127 -2.571943
O 1.007565 1.560259 0.107732
O -0.340460 3.607365 1.025477
O -1.234472 1.003482 1.682705
O 2.237703 3.917269 0.593284
O 3.432598 1.573322 1.536833
O 6.650955 -0.335271 -2.186864
N -0.097918 -1.956824 -0.565975
N 2.031337 -1.297688 -0.032137
N -0.978619 -2.284476 1.744166
N 0.673069 -1.788231 3.468996
N 2.754273 -0.798552 2.995099
N 4.664700 -1.099256 -1.234234
C -2.295163 -3.198148 -1.058656
C -3.518975 -2.465701 -0.413216
C -1.283205 -2.081503 -1.429888
C -3.448344 -1.048460 -1.063674
C -3.899254 0.063300 -0.124390
C -0.020887 -1.950070 0.834966
C 1.164755 -1.549974 -1.024804
C 1.298711 -1.531993 1.149874
C 1.606964 -1.369742 2.537906
C -0.537301 -2.214768 3.039884
C 5.249800 1.312383 -1.107793
C 5.559747 -0.118773 -1.573155
H -1.878958 -3.950329 -0.361824
H -4.459153 -2.967108 -0.709208
H -0.913401 -2.267400 -2.454052
H -4.030573 -1.020475 -2.004449
H -4.897447 -0.148016 0.288142
H -3.179027 0.221472 0.695613
H -3.307432 -4.511854 -2.223657
H -2.504070 -2.390023 1.370475
H 1.382050 -1.444846 -2.085665
H -1.251146 -2.518295 3.810412
H 3.292354 -0.165424 2.388114
H 2.848745 -0.706429 4.007342
H -3.871373 3.987183 0.481413
H -1.218256 4.091277 1.017901
H 6.001460 1.988612 -1.539006
H 5.276661 1.368709 -0.003880
H 1.260219 4.091267 0.837504
H 3.778955 -0.965188 -0.702610
H 4.918271 -2.052795 -1.498286


