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Alex Granovsky
gran@classic.chem.msu.su

Set nzvar to the correct value, not just one!

regards,
Alex Granovsky


On Sat Apr 17 '10 5:28pm, Khimich wrote
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>Hello.

>Could you help me understand the problem of freezing a few (more than one) torsion angles.

>When I try to calculate the attached file occurs error:
> OUT OF BOUNDS REFERENCE FOR ARRAY IFZMAT
> **** ERROR READING INPUT GROUP $ ZMAT *****
> THE PROBLEM IS WITH THIS CARD, BEFORE OR NEAR THE $ POINTER
>  IFZMAT (1) = 3,3,2,1,8, 3,2,1,5,6
>                             $

> $CONTRL INTTYP=HONDO RUNTYP=optimize COORD=CART
> MAXIT=60 NZVAR=1 ICUT=12 nprint=-5 $END
> $SYSTEM timlim=60000 MEMORY=209990000 $END
> $BASIS GBASIS=AM1 $END  
> $SCF DIRSCF=.t. NCONV=5 fdiff=.f. $END
> $statpt METHOD=qa NSTEP=200000 $end
> $zmat dlc=1 auto=1
> ifzmat(1)=3,3,2,1,8, 3,2,1,5,6
> $end
> $DATA
>2tor
>C1
> B     5.0  -0.25648255   -0.22501409    0.43185007
> C     6.0   0.15361656   -1.66644614    0.97962432
> C     6.0  -0.71955488   -2.70453746    0.31203619
> C     6.0  -0.32380283   -3.54598316   -0.62473537
> C     6.0   0.55898082    1.05845226    0.92845846
> C     6.0   1.66406946    0.71875797    1.89834759
> C     6.0   2.95134748    0.69291009    1.60965618
> C     6.0  -1.42553649   -0.08770479   -0.64739563
> C     6.0  -1.68869601    1.30989766   -1.14421729
> C     6.0  -1.35118657    1.77027068   -2.33390768
> H     1.0   0.05022013   -1.74379171    2.05780256
> H     1.0   1.19553382   -1.87232037    0.73165093
> H     1.0  -1.73795027   -2.76578024    0.66356917
> H     1.0  -0.99509005   -4.27549823   -1.04257256
> H     1.0   0.68097510   -3.53327696   -1.01320589
> H     1.0  -0.09884422    1.79841204    1.37624553
> H     1.0   0.99869323    1.52693193    0.04481452
> H     1.0   1.36294089    0.49572650    2.91055793
> H     1.0   3.68911935    0.45475289    2.35557260
> H     1.0   3.31627910    0.90367072    0.61807057
> H     1.0  -2.34819236   -0.52259674   -0.27365815
> H     1.0  -1.12036994   -0.71522554   -1.49107204
> H     1.0  -2.20861711    1.97226257   -0.46917903
> H     1.0  -1.58166518    2.77771597   -2.63324724
> H     1.0  -0.82843064    1.16010295   -3.05189986
> $END