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examples
ad634a.psi1, ad634a.psi2, ad634a.psicon, ad635a.psi1, ad635a.psi2, ad635a.psicon, ad636a.psi1, ad636a.psi2, ad636a.psicon, ch3cl.psi1, ch3cl.psi2, ch3cl.psicon, test.psi1, test.psi2, test.psicon 

STO-3G calc of ch3cl                                                
       E =    0.0000
010000.000 auto
00
 0     STO-3G calc of ch3cl                                                    
17          0.000000  0.000000  0.658136
 6          0.000000  0.000000 -1.121864
 1          0.000000  1.027479 -1.485713
 1          0.889823 -0.513740 -1.485713
 1         -0.889823 -0.513740 -1.485713
99
    0.1000    0.1000    0.1000    0.9000
02

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