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Alex Granovsky
gran@classic.chem.msu.su

thanks for your report. Indeed, there was a minor bug
in the printout section of debug code causing some
information to appear twice in the output. It is fixed now.

Cheers,
Alex

On Mon May 23 '11 7:15am, Solntsev Pasha wrote
----------------------------------------------
>Dear Alex. I used some example of the acetone molecule (see input file  below). Everything looks ok but i found confused for me only this part

># text below inserted from output file

>          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS

>       ATOM         MULL.POP.                    LOW.POP.
>
>
>
>          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS

>       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE

>    1 H             0.825576                     0.888624

>    1 H             0.825576    0.174424         0.888624    0.111376

>    2 H             0.825576                     0.888624

>    2 H             0.825576    0.174424         0.888624    0.111376

>    3 H             0.843426                     0.893990

>    3 H             0.843426    0.156574         0.893990    0.106010

>    4 H             0.843426                     0.893990

>    4 H             0.843426    0.156574         0.893990    0.106010

>    5 H             0.843426                     0.893990

>    5 H             0.843426    0.156574         0.893990    0.106010

>    6 H             0.843426                     0.893990

>    6 H             0.843426    0.156574         0.893990    0.106010

>    7 C             6.513461                     6.229898

>    7 C             6.513461   -0.513461         6.229898   -0.229898

>    8 C             6.513461                     6.229898

>    8 C             6.513461   -0.513461         6.229898   -0.229898

>    9 C             5.663012                     5.995672

>    9 C             5.663012    0.336988         5.995672    0.004328

>   10 O             8.285212                     8.191325

>   10 O             8.285212   -0.285212         8.191325   -0.191325
>
>
>
>
> MEMORY ASSIGNMENT (ELECTROSTATIC MOMENTS):

>           IELM   =********    IEMW   =********    IDENSA =********    IDENSB =********    LAST   =********

># end

>About last part. I understand, this problem related to fortran I/O library, but even in case very small and very large numbers this problem could be very ease solved.
>
>
>! Input file for Firefly
> $SYSTEM MWORDS=20 $END
> $CONTRL RUNTYP=Energy nprint=3 $END
> $CONTRL SCFTYP=RHF $END
> $CONTRL  DFTTYP=B3LYP1 $END
> $CONTRL ICHARG=0  MULT=1 $END
> $BASIS GBASIS=N311 NGAUSS=6 $END
> $BASIS NDFUNC=1 NPFUNC=1 $END
> $BASIS DIFFSP=.TRUE. DIFFS=.TRUE. $END
> $SCF DIRSCF=.TRUE. FDIFF=.TRUE. nconv=6 $END
> $DATA
>Acetone SP 6-311++G(d,p)
>Cnv 2

>H  1.000000 2.143145 0.000000 0.000000
>H  1.000000 1.337869 0.879452 -1.347543
>C  6.000000 1.291493 0.000000 -0.697413
>C  6.000000 0.000000 0.000000 0.102447
>O  8.000000 0.000000 0.000000 1.311584
> $END

>Best wishes, PS
>
>
>