%chk=000045764.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045764

2 1
 S   0.8262000       2.576800     -0.5497000    
 S  -0.4299000       1.732100      0.8399000    
 N    3.797500     -0.1894000      0.2747000    
 N   -3.663900     -0.5066000     -0.3091000    
 C    2.774300      0.9112000      0.5149000    
 C   -2.703300      0.1736000      0.5934000    
 C    3.083500      -1.458700     -0.1671000    
 C   -4.697700      -1.306200      0.4963000    
 C    4.769700      0.2498000     -0.8109000    
 C    4.563000     -0.4598000       1.562000    
 C   -4.418800      0.5141000      -1.172300    
 C   -2.936000      -1.478800      -1.248000    
 C    2.053800       1.255000     -0.7785000    
 C   -1.637200      0.8945000     -0.2153000    
 C    4.105800      -2.548700     -0.4041000    
 C   -5.486800     -0.3590000       1.373600    
 H    3.316000       1.781300      0.9066000    
 H    2.103500      0.5383000       1.295400    
 H   -2.258800     -0.5848000       1.249800    
 H   -3.238000      0.9056000       1.206600    
 H    2.367400      -1.740600      0.6125000    
 H    2.552900      -1.276800      -1.103900    
 H   -5.354000      -1.825400     -0.2112000    
 H   -4.154100      -2.047400       1.092700    
 H    5.049000       1.292000     -0.6249000    
 H    5.675300     -0.3620000     -0.7593000    
 H    4.305200      0.1405000      -1.795100    
 H    3.881300     -0.9151000       2.286700    
 H    5.421300      -1.106500       1.365100    
 H    4.929600      0.4981000       1.945400    
 H   -3.765600      0.8490000      -1.983600    
 H   -5.295800      2.4300000E-02  -1.607100    
 H   -4.706900       1.372600     -0.5597000    
 H   -2.287200      -2.120700     -0.6449000    
 H   -3.690600      -2.083200      -1.761900    
 H   -2.366000     -0.9232000      -1.996600    
 H    1.512400      0.4150000      -1.216500    
 H    2.741400       1.635900      -1.537600    
 H   -2.076600       1.656100     -0.8649000    
 H   -1.060800      0.1963000     -0.8262000    
 H    3.579700      -3.443400     -0.7593000    
 H    4.838300      -2.307400      -1.178200    
 H    4.628700      -2.858100      0.5044000    
 H   -6.247300     -0.9413000       1.908400    
 H   -4.884600      0.1173000       2.151000    
 H   -6.035600      0.4067000      0.8206000    


%chk=000045764-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000045764

2 1
S 0.240547 0.847856 0.802270
S -0.560480 -1.282007 0.988841
N 4.390105 -0.077024 0.436965
N -4.515455 -0.586131 -0.438152
C 2.925709 0.072344 0.945226
C -3.208902 -0.590492 0.399501
C 4.440214 -1.136707 -0.703533
C -5.667003 0.033213 0.425046
C 4.924056 1.269677 -0.048476
C 5.229656 -0.540924 1.631122
C -4.337421 0.214001 -1.726229
C -4.934697 -2.015272 -0.787488
C 1.890736 0.531713 -0.095000
C -1.989759 -1.248553 -0.268830
C 5.844504 -1.493335 -1.202033
C -5.468981 1.488653 0.856245
H 2.963660 0.795397 1.778490
H 2.642541 -0.913915 1.353879
H -3.450781 -1.110029 1.342922
H -2.984701 0.463811 0.629181
H 3.925104 -2.028085 -0.303159
H 3.835658 -0.721940 -1.527730
H -6.576266 -0.069493 -0.192786
H -5.768580 -0.630719 1.301420
H 4.768121 2.021796 0.740365
H 5.999385 1.179421 -0.256717
H 4.399457 1.569003 -0.967471
H 4.882255 -1.533806 1.955716
H 6.286631 -0.593587 1.337216
H 5.114093 0.183829 2.451789
H -3.647658 -0.320449 -2.395924
H -5.316046 0.316400 -2.219918
H -3.934861 1.209142 -1.490468
H -5.024616 -2.604262 0.138246
H -5.908591 -1.984216 -1.299562
H -4.191806 -2.472641 -1.456833
H 1.703655 -0.202381 -0.892036
H 2.129257 1.512749 -0.541217
H -1.639722 -0.719948 -1.168024
H -2.143746 -2.316161 -0.501801
H 5.729609 -2.217429 -2.028071
H 6.391091 -0.629276 -1.615171
H 6.466696 -1.985313 -0.437061
H -6.371714 1.786817 1.418712
H -4.614822 1.634607 1.537663
H -5.385834 2.186666 0.006976


