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pejer
fajriah@gmail.com

When projecting 6-31G to 6-31G(d,p), I used this input

$CONTRL SCFTYP=RHF DFTTYP=PBE0 RUNTYP=OPTIMIZE
 MAXIT=200 MULT=1 LOCAL=NONE ICUT=11
 ITOL=30 D5=1 $END
$SYSTEM KDIAG=0 FASTF=.TRUE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
$GUESS GUESS=MOREAD NORB=144 EXTRA=.T. PRTMO=.TRUE. $END
$EXTRAF NEXTRA(1)=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
                  1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
             1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
             1,1,1,1,1,1,1,1,1,1,1 $END
$INTGRL PACKAO=.TRUE. $END
$SCF DIRSCF=.TRUE. FDIFF=.FALSE. NCONV=6
 EXTRAP=.TRUE. DAMP=.TRUE. SHIFT=.TRUE. RSTRCT=.TRUE.
 DIIS=.TRUE. SOSCF=.FALSE. $END
$STATPT OPTTOL=0.0001 NSTEP=300 Method=GDIIS HESS=GUESS $END
$DATA
basis_631Gdp
C1
C           6.0 -14.3975309994  -0.5971184103   0.2256465666
 D   1
 1      0.8000000              1.0000000
C           6.0 -14.1745031365   0.7143825084  -0.1993033540
 D   1
 1      0.8000000              1.0000000
H           1.0 -14.9984299747   1.3127999983  -0.5747854876
 P   1
 1      1.1000000              1.0000000  
H           1.0 -12.7245183967   2.2752834334  -0.5115207813
 P   1
 1      1.1000000              1.0000000
N           7.0 -10.5529967291   1.1197437134   0.3937228888
 D   1
 1      0.8000000              1.0000000
....................
$END
$VEC
....................
$END


and the error message appear in the output file:


                   1              H              P              1        

 1  C              15.4107569     29.7330282     14.4116746     15.4107569    
 2  D               1.0000000 *   15.4134309      0.0000000 *    1.0000000 *  
 3  1               0.0000000 *   14.4222749      1.0000000 *    0.0000000 *  
........................
211  H              14.1128953      1.7194413 *   15.1026350     14.1128953    
212  P               1.0000000 *   15.4134309      0.0000000 *    1.0000000 *  
213  1               0.0000000     14.4222749      1.0000000 *    0.0000000 *  
214  H              14.4222749      0.0000000     15.4134309     14.4222749    
215  P               1.0000000 *   15.4134309      0.0000000      1.0000000 *  
216  1               0.0000000 *   14.4222749      1.0000000 *    0.0000000    

 * ... LESS THAN  3.000

**** THERE ARE ATOMS LESS THAN   0.100 APART, QUITTING... ****


Why the program detect "D" and "P" as chemical symbol, not the basis? Is my input wrong?


I would really appreciate for any help.

Best regards