[molpro-user] slapaf partial optimzation

[george]

hi all
           i tried to run the following input file with C2 symmetry using
slapaf paritial optimization it runs upto single point calculation and when
it comes to optimization statge
it simply is running but no output is seen  in the output file for very long
time i like to know if this slapaf method takes such a long time to optimize
becasue i want to fix four dihedral angle
or is it a sign of hanging due to insufficient memory or wrong commands or
syntax can any one run this file in their system to see if everything is
alright

***,quinone
!memory,64,m
gprint,basis,orbital
geomtyp=xyz        ! use cartesian coordinates xmol style
geometry={
16              ! Number of atoms
C8H6F2
  C1         0.000000000000      0.000000000000     -2.793661037400
  C2         0.000000000000      0.000000000000      2.788064250800
  C3         0.000000000000      0.000000000000     -1.437218326900
  C4         0.000000000000      0.000000000000      1.448783710000
  C5         0.000000000000     -1.245358595200     -0.661444864100
  C6         0.000000000000      1.245358595200     -0.661444864100
  C7         0.000000000000     -1.253732005400      0.690453300400
  C8         0.000000000000      1.253732005400      0.690453300400
  H9         0.000000000000     -2.181498364800     -1.203868907100
  H10        0.000000000000      2.181498364800     -1.203868907100
  H11        0.000000000000     -2.186922758200      1.234028401300
  H12        0.000000000000      2.186922758200      1.234028401300
  H13       -0.160394087054     -0.909640069886     -3.356711696200
  H14        0.160394087054      0.909640069886     -3.356711696200
  F15        0.186397330635     -1.057111792458      3.536816716400
  F16       -0.186397330635      1.057111792458      3.536816716400
}
basis=cc-pvdz
hf
d=10
{optg,method=slrf
 constraint,$d,deg,dihedral,atoms=[C5,C3,C1,H13]
 constraint,$d,deg,dihedral,atoms=[C6,C3,C1,H14]
 constraint,$d,deg,dihedral,atoms=[C7,C4,C2,F15]
 constraint,$d,deg,dihedral,atoms=[C8,C4,C2,F16]}
put,molden,quinone.molden




-- 
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F George Densingh Xavier

Post doctoral Research Associate of Prof. Shmuel Zillberg

Institute of Chemistry (Los Angeles Building)

The Hebrew University of Jerusalem

Edmond J. Safra Campus

Givat Ram, Jerusalem 91904

ISRAEL

Mobile 054-3913952

george.xavier at mail.huji.ac.il
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