%chk=000045576.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045576

0 1
 S   -1.759700     -8.5500002E-02   1.306500    
 S    1.769200     -3.6300000E-02  -1.301800    
 O   -6.181800       2.292200      0.7680000    
 O   -6.275400      -2.338500      0.6472000    
 O    6.194500       2.308500     -0.7373000    
 O    6.261700      -2.324000     -0.6798000    
 N   -5.838700     -3.4899998E-02  0.8876000    
 N    5.827800     -1.4900000E-02 -0.8936000    
 C   -4.530700     -7.6300003E-02   1.510400    
 C    4.529700     -3.9999999E-02  -1.511600    
 C   -7.766400      0.7203000     -3.0700000E-02
 C   -7.793300     -0.6661000     -6.6399999E-02
 C    7.770400      0.7168000      3.9200000E-02
 C    7.789400     -0.6700000      5.5900000E-02
 C   -6.507400       1.133500      0.5880000    
 C   -6.551900      -1.159300      0.5291000    
 C    6.513600       1.145500     -0.5734000    
 C    6.544900      -1.148000     -0.5458000    
 C   -3.390400     -7.5999998E-02  0.5014000    
 C    3.389700     -4.6999998E-02 -0.5023000    
 C  -0.7354000     -8.2599998E-02 -0.1821000    
 C   0.7385000     -4.7899999E-02  0.1956000    
 C   -8.805600       1.483700     -0.5217000    
 C   -8.861000      -1.362200     -0.5949000    
 C    8.814000       1.467500      0.5401000    
 C    8.853100      -1.379300      0.5744000    
 C   -9.898000      0.7997000      -1.062800    
 C   -9.925500     -0.6094000      -1.098800    
 C    9.902500      0.7700000       1.071400    
 C    9.922200     -0.6396000       1.088200    
 H   -4.480000     -0.9801000       2.129400    
 H   -4.445700      0.7957000       2.170000    
 H    4.471900     -0.9346000      -2.143400    
 H    4.447800      0.8410000      -2.159700    
 H   -3.470000     -0.9557000     -0.1468000    
 H   -3.461700      0.8125000     -0.1358000    
 H    3.467400     -0.9354000      0.1342000    
 H    3.468200      0.8315000      0.1479000    
 H  -0.9962000      0.7957000     -0.7830000    
 H  -0.9620000     -0.9835000     -0.7629000    
 H    1.002900     -0.9289000      0.7909000    
 H   0.9671000      0.8515000      0.7780000    
 H   -8.785100       2.566800     -0.4937000    
 H   -8.882700      -2.445300     -0.6225000    
 H    8.799600       2.551000      0.5269000    
 H    8.868600      -2.462800      0.5872000    
 H   -10.73960       1.360100      -1.461700    
 H   -10.78790      -1.115400      -1.525000    
 H    10.74750       1.320100       1.477600    
 H    10.78180      -1.156200       1.507100    


%chk=000045576-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000045576

0 1
S -1.837606 -0.256014 1.307741
S 1.834191 0.101555 -1.315255
O -6.248059 2.202649 1.089044
O -6.293655 -2.453169 0.374479
O 6.446791 2.272394 -1.253912
O 6.090164 -2.306686 -0.207652
N -5.956965 -0.150484 0.875815
N 5.953275 -0.025955 -0.874749
C -4.625613 -0.257328 1.488096
C 4.618502 -0.063310 -1.488393
C -7.958321 0.712420 0.051351
C -7.972156 -0.687931 -0.163381
C 8.020267 0.719941 -0.098785
C 7.913657 -0.657474 0.215051
C -6.667446 1.078416 0.719478
C -6.690443 -1.262082 0.360167
C 6.766737 1.146155 -0.801090
C 6.588055 -1.155836 -0.276011
C -3.511175 -0.117483 0.431643
C 3.509817 0.114020 -0.431087
C -0.732869 -0.042959 -0.222824
C 0.731318 -0.091151 0.219851
C -9.034471 1.523297 -0.338322
C -9.062706 -1.323875 -0.774740
C 9.161743 1.461627 0.239361
C 8.945006 -1.338866 0.878026
C -10.142841 0.889592 -0.958908
C -10.156772 -0.512045 -1.173686
C 10.211181 0.781474 0.911135
C 10.104433 -0.597165 1.225603
H -4.558192 -1.241034 1.984835
H -4.535858 0.542032 2.244416
H 4.498122 -1.034085 -1.999816
H 4.574338 0.750443 -2.233642
H -3.582189 -0.924117 -0.317404
H -3.566485 0.866794 -0.063326
H 3.525974 -0.723368 0.286717
H 3.624138 1.072916 0.101422
H -0.974963 0.927810 -0.688414
H -0.963275 -0.860053 -0.928210
H 0.973788 -1.056301 0.696875
H 0.962052 0.734450 0.914762
H -9.013025 2.603933 -0.166292
H -9.062641 -2.406596 -0.934534
H 9.233113 2.525004 -0.009569
H 8.851925 -2.403333 1.114818
H -11.001603 1.490049 -1.277501
H -11.026051 -0.972844 -1.654852
H 11.118157 1.327459 1.191870
H 10.930539 -1.094988 1.744499


