[molpro-user] Sort_to_Box: Nr.gt.nMax error from optg

[Jason Byrd]

Dear molpro users,

I am trying to selectively (and in this case completely) optimize the
(H2O)20 structure at the hf level, however I seem to always get this
error after optg has finished the first gradient:
 Sort_to_Box: Nr.gt.nMax

This error only occurs when a zmatrix is used, which would be fine
except I would like to constrain certain coordinates eventually.   Any
help is greatly appreciated.

Jason


!
*** methane clathrate hf test

file,1,methanecage-1.1,new
file,2,methanecage-1.2,new

memory,200,M

geomtyp=zmat
geometry={
 O
 O,1,b
 O,2,b,1,A
 O,3,b,2,A,1,D1, 0
 O,1,b,2,A,3,D1, 0
 O,1,b,2,A,3,D2, 0
 O,2,b,1,A,6,D1, 0
 O,3,b,2,A,1,-D2, 0
 O,4,b,3,A,2,-D2, 0
 O,5,b,1,A,2,D2, 0
 O,6,b,1,A,2,D1, 0
 O,7,b,2,A,1,D2, 0
 O,9,b,4,A,3,D1, 0
 O,10,b,5,A,1,-D2, 0
 O,10,b,5,A,1,D1, 0
 O,11,b,6,A,1,-D2, 0
 O,12,b,7,A,2,-D2, 0
 O,13,b,9,A,4,D2, 0
 O,14,b,10,A,5,D2, 0
 O,16,b,11,A,6,D1, 0
 H,1, 0.98473249,5, 107.70767551,3, 0.1474082, 0
 H,1, 0.96925846,21, 105.69815516,5, -133.99786029, 0
 H,2, 0.98473249,1, 107.70767551,5, 0.1474082, 0      
 H,2, 0.96925846,23, 105.69815516,1, -133.99786029, 0
 H,3, 0.98473249,2, 107.70767551,1, 0.1474082, 0      
 H,3, 0.96925846,25, 105.69815516,2, -133.99786029, 0
 H,4, 0.98473249,3, 107.70767551,2, 0.1474082, 0      
 H,4, 0.96925846,27, 105.69815516,3, -133.99786029, 0
 H,5, 0.98473249,4, 107.70767551,3, 0.1474082, 0      
 H,5, 0.96925846,29, 105.69815516,4, -133.99786029, 0
 H,6, 0.98473249,11, 107.70767551,7, 0.1474082, 0     
 H,6, 0.98473249,31, 105.69815516,5, 0.1474082, 0  
 H,7, 0.98473249,12, 107.70767551,8, 0.1474082, 0     
 H,7, 0.98473249,33, 105.69815516,1, 0.1474082, 0  
 H,8, 0.98473249,12, 107.70767551,7, 0.1474082, 0     
 H,8, 0.98473249,35, 105.69815516,2, 0.1474082, 0  
 H,9, 0.98473249,13, 107.70767551,8, 0.1474082, 0     
 H,9, 0.98473249,37, 105.69815516,3, 0.1474082, 0  
 H,10, 0.98473249,14, 107.70767551,9, 0.1474082, 0    
 H,10, 0.98473249,39, 105.69815516,4, 0.1474082, 0 
 H,11, 0.98473249,16, 107.70767551,20, 0.1474082, 0   
 H,11, 0.98473249,41, 105.69815516,20, 0.1474082, 0
 H,12, 0.98473249,17, 107.70767551,16, 0.1474082, 0   
 H,12, 0.98473249,43, 105.69815516,16, 0.1474082, 0
 H,13, 0.98473249,18, 107.70767551,17, 0.1474082, 0   
 H,13, 0.98473249,45, 105.69815516,17, 0.1474082, 0
 H,14, 0.98473249,19, 107.70767551,18, 0.1474082, 0
 H,14, 0.98473249,47, 105.69815516,18, 0.1474082, 0
 H,15, 0.98473249,20, 107.70767551,19, 0.1474082, 0
 H,15, 0.98473249,49, 105.69815516,19, 0.1474082, 0
 H,16, 0.98473249,20, 107.70767551,19, 0.1474082, 0
 H,16, 0.96925846,51, 105.69815516,20, 133.99786029, 0
 H,17, 0.98473249,16, 107.70767551,20, 0.1474082, 0
 H,17, 0.96925846,53, 105.69815516,16, 133.99786029, 0
 H,18, 0.98473249,17, 107.70767551,16, 0.1474082, 0
 H,18, 0.96925846,55, 105.69815516,17, 133.99786029, 0
 H,19, 0.98473249,18, 107.70767551,17, 0.1474082, 0
 H,19, 0.96925846,57, 105.69815516,18, 133.99786029, 0
 H,20, 0.98473249,19, 107.70767551,18, 0.1474082, 0
 H,20, 0.96925846,59, 105.69815516,19, 133.99786029, 0
}

 b=2.81399524
 D2=116.45749057
 D1=0.1474082
 A=107.70767551

basis,default=sto-3g
hf
{optg,space=zmat
print,history,gradient,opt}

---------------------------------------------------------


 Geometry optimization using default procedure for command HF-SCF

 Geometry written to block  1 of record 700
 Sort_to_Box: Nr.gt.nMax

-- 
Jason Byrd
Graduate Student
Department of Physics
University of Connecticut U-3046
2152 Hillside Road
Storrs, CT 06269-3046

Office: P209 Tel: 860-486-3484   
Email: byrd at phys.uconn.edu