[molpro-user] optg fails during initial hessian with "variable not registered"

[Benj FitzPatrick]

Hello,
I am using an mpp version of 2008.1 patch level 14 compiled with ifort 10.1 and
using goto blas 1.26 and lapack 3.1.1.  As is shown below, I'm using hessproc in
order to use a smaller basis set when calculating the hessian.

The job fails at the start of task 507 (out of 564) with the following error
message.

...
  504 tasks completed, CPU=493665.82 sec, Elapsed=500802.10 sec

 GLOBAL ERROR fehler on processor   2

 GLOBAL ERROR fehler on processor   3

 GLOBAL ERROR fehler on processor   0
 ? Error
 ? Variable  not registered
 ? The problem occurs in setvar

 GLOBAL ERROR fehler on processor   1
tmp =
/home/benjfitz/pdir//cluster/molprop-2008.1_11_4/molprop_2008_1_Linux_x86_64_i8.exe.p


molpro.log
...
******************
 Starting task 507.  CPU=495619.46 sec, Elapsed=502778.93 sec
 Incrementing variable CLCC10           by  1.000000 DEG   to  110.538168 DEG
 Incrementing variable                  by  0.010000       to  110.548168


I'm a little curious as to whether this is a random crash or not b/c these
calculations take so long.  I'm inclined toward the former b/c 507 doesn't
coincide with any preset limits and no variable is listed in the error
message.However, I thought I'd check just to be sure.  I've included the input
file below.
Thanks,
Benj FitzPatrick
University of Chicago

  ***,ccsd(t) sp from c3h5ocl-int2_opt-ccsd-avdz-tight-b3***
 memory,300,M
 file,2,c3h5ocl-int2-opt-ccsdt-avdz-avtdz-b.wfu
 gthresh,oneint=1.d-12,twoint=1.d-12,zero=1.d-12
  hc2=1.09605761
  hc3=1.09472069
  hch3=116.37267046
  cc4=1.47441903
  cch4=119.12616823
  dih4=155.10714501
  oc5=1.44189097
  occ5=59.67145755
  dih5=-102.68486549
  hc6=1.09661495
  hcc6=118.85980908
  dih6=0.62832243
  cc7=1.51064767
  ccc7=120.65653639
  dih7=155.32301261
  hc8=1.09920862
  hcc8=111.53402882
  dih8=147.64442049
  hc9=1.09867946
  hcc9=110.84835972
  dih9=24.6094238
  clc10=1.81214378
  clcc10=109.53816795
  dih10=-94.22746407
 geometry={
    ang;
 mass;
   nosym;
  C;
  H,1,hc2;
  H,1,hc3,2,hch3;
  C,1,cc4,2,cch4,3,dih4;
  O,4,oc5,1,occ5,3,dih5;
  H,4,hc6,1,hcc6,3,dih6;
  C,4,cc7,1,ccc7,3,dih7;
  H,7,hc8,4,hcc8,1,dih8;
  H,7,hc9,4,hcc9,1,dih9;
  Cl,7,clc10,4,clcc10,1,dih10;
 }
    basis=6-31G*;
  {hf;
    wf,48,1,0}
    basis=6-311G**;
  {hf;
    wf,48,1,0}
  basis,default=aug-cc-pvdz,cl=avtz+d;
  {hf;
    wf,48,1,0}
 {ccsd(t);
 wf,48,1,0}

 {optg,root=1,energy=1.d-6,gradient=1.d-6,numhess=10,hessproc=avdzproc}

 {freq;
 save,5300.2}

 avdzproc={
 basis,default=aug-cc-pvdz,cl=avdz+d;
  {hf;
    wf,48,1,0}
 {ccsd(t);
 wf,48,1,0}
 }