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7.1.G DLC timings

Norman Shankland
norman@shankland.info

Many thanks for new Firefly release.  I was benchmarking the DLC / geometry optimization against previous results, obtained with 7.1.F.  My test case results (diltiazem cation) surprised me:
[1] 7.1.F: equ. geom. located, NSERCH= 30, E = -1654.5411559 (CPU time = 542.5 min)
[2] 7.1.G: equ. geom. located, NSERCH= 60, E = -1654.5411400 (CPU time = 953.0 min)

Thus, the calculation time has effectively doubled.  The statistics on automatic coordinate generation show that the 'total number of primitives' has also doubled, from 300 (in 7.1.F) to 661 (7.1.G).

7.1.G claims an improved DLC engine - are longer compute times a consequence of these improvements?

Thanks in advance,

Norman

Note: test case input as follows, running under Windows XP / Intel Core 2 Quad :
$CONTRL RUNTYP=OPTIMIZE COORD=ZMTMPC ICHARG=1 MAXIT=1000 NPRINT=-5 NZVAR=1 $END
$ZMAT DLC=.T. AUTO=.T. $END                                                    
$SYSTEM TIMLIM=1440 MWORDS=200 $END                                            
$SCF DIRSCF=.T. $END                                                          
$P2P P2P=.T. DLB=.T. MXBUF=2048 $END                                                    
$STATPT NSTEP=1000 NPRT = -2 $END                                              
$BASIS GBASIS=N31 NGAUSS=6 NPFUNC=1 NDFUNC=1 $END                              
$GUESS GUESS=HUCKEL KDIAG=0 $END                                              
$ELMOM IEMOM=0 $END                                                            
$DATA

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