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xiaofen

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%Chk=gouxing1-BH3NH3g.chk                                             
%Mem=2000MB                                               
%nprocs=8                                                
#p  UB3LYP/Gen   Massage                     
   scf(conver=5,maxcycle=1000)  Nosymm                        
     Pseudo=Cards                                                
  ÔÚ×ÔÇ¢³¡µü´ú¹ý³ÌÖÐÓУº                  
Warning:  off-atom basis functions, so minimal bfn integration tests in XC quadrature.    µ«ÄܼÌÐøËã¡£

Èç                              
Cycle  49  Pass 1  IDiag  1:
RMSU=  8.59D-05    CP:  9.98D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  3.00D+00  3.00D+00  1.16D+00
Warning:  off-atom basis functions, so minimal bfn integration tests in XC quadrature.
E= -4392.86135812366     Delta-E=       -0.000005117234 Rises=F Damp=F
DIIS: error= 1.17D-04 at cycle  49 NSaved=  20.
NSaved=20 IEnMin=20 EnMin= -4392.86135812366     IErMin=16 ErrMin= 6.09D-05
ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 6.46D-06 BMatP= 6.06D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.319D-02 0.162D-02 0.224D-02-0.776D-02 0.698D-02-0.200D-01
Coeff-Com:  0.145D-01 0.246D-01 0.403D-01 0.375D-01-0.843D-02-0.947D-01
Coeff-Com:  0.742D-02-0.419D+00 0.322D+00-0.175D+00 0.465D+00 0.766D+00
Coeff-Com: -0.353D+00 0.393D+00
Coeff:     -0.319D-02 0.162D-02 0.224D-02-0.776D-02 0.698D-02-0.200D-01
Coeff:      0.145D-01 0.246D-01 0.403D-01 0.375D-01-0.843D-02-0.947D-01
Coeff:      0.742D-02-0.419D+00 0.322D+00-0.175D+00 0.465D+00 0.766D+00
Coeff:     -0.353D+00 0.393D+00
Gap=     0.014 Goal=   None    Shift=    0.000
Gap=     0.014 Goal=   None    Shift=    0.000
RMSDP=3.41D-04 MaxDP=2.71D-02 DE=-5.12D-06 OVMax= 3.57D-03

Cycle  50  Pass 1  IDiag  1:

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[ Last edited by xiaofen on 2010-1-22 at 20:46 ]
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