About the PBE0 optimization! Why cannot it continue? Is there any error in the input file?


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Forum Vet
I would use the following input
echo
start Pd26
memory stack 1200 mb heap 200 mb global 600 mb noverify
charge -1
title Pd26
geometry
Pd    0.0000000    0.0000000   -2.3898578 
Pd   -2.3559749    1.3484216   -2.2197693 
Pd   -2.3559749   -1.3484216   -2.2197693 
Pd    0.0102201   -2.7145449   -2.2197693 
Pd    2.3457548   -1.3661234   -2.2197693 
Pd    2.3457548    1.3661234   -2.2197693 
Pd    0.0102201    2.7145449   -2.2197693 
Pd   -1.5538225    0.0000000    0.0000000 
Pd   -1.6177914   -2.8020968    0.0000000 
Pd    0.7769112   -1.3456498    0.0000000 
Pd    0.7769112    1.3456498    0.0000000 
Pd   -1.6177914    2.8020968    0.0000000 
Pd   -3.8963130    1.3540399    0.0000000 
Pd   -3.8963130   -1.3540399    0.0000000 
Pd    3.1207894   -2.6972861    0.0000000 
Pd    3.1207894    2.6972861    0.0000000 
Pd    3.2355827    0.0000000    0.0000000 
Pd    0.7755236   -4.0513260    0.0000000 
Pd    0.7755236    4.0513260    0.0000000 
Pd    0.0000000    0.0000000    2.3898578 
Pd   -2.3559749    1.3484216    2.2197693 
Pd   -2.3559749   -1.3484216    2.2197693 
Pd    0.0102201   -2.7145449    2.2197693 
Pd    2.3457548   -1.3661234    2.2197693 
Pd    2.3457548    1.3661234    2.2197693 
Pd    0.0102201    2.7145449    2.2197693 
end

BASIS "ao basis" spherical PRINT
Pd    S
    208.1230000              0.0007270             -0.0001890              0.0008000        
     22.8525000             -0.0409280              0.0098180             -0.0417810        
     14.2986000              0.1922850             -0.0528760              0.1593620        
      5.4880100             -0.6501040              0.2035110             -0.5231230        
      1.3253200              0.8565530             -0.3639350              1.4917730        
      0.5989570              0.4438760             -0.2582190             -0.7916960        
      0.1209830              0.0178500              0.5704320             -1.5172540        
Pd    S
      0.0434590              1.0000000        
Pd    P
     14.0509000              0.0379970             -0.0093130             -0.0186030        
      7.1390600             -0.2040770              0.0546710              0.1098650        
      1.8300700              0.5137680             -0.1661610             -0.3664000        
      0.8583350              0.4942400             -0.1858420             -0.3473160        
      0.3772750              0.1402910              0.0731610              0.4820340        
      0.1256960              0.0051570              0.5861720              0.7096400        
Pd    P
      0.0426590              1.0000000        
Pd    D
     19.2539000              0.0066240             -0.0078390        
     10.5848000             -0.0184110              0.0218380        
      2.4561900              0.2633960             -0.3691550        
      1.0352900              0.4524480             -0.4309590        
      0.4020080              0.3758330              0.3749650        
Pd    D
      0.1370570              1.0000000        
Pd    F
      1.1484000              1.0000000        
END

ECP
Pd nelec 28
Pd ul
2      1.0000000              0.0000000        
Pd S
2     12.79882500           240.26278900       
2      5.80052800            34.72996100       
Pd P
2     11.87469700            56.74692900       
2     11.47433500           113.44441700       
2      5.51599900             9.34563900       
2      5.24804300            18.34544700       
Pd D
2      8.50221200            28.59555400       
2      7.98332400            43.45392100       
2      3.10762800             1.85228600       
2      2.47673400             1.40676500       
Pd F
2      9.67957100           -10.98725500       
2      9.69134900           -14.62619000       
END


dft
 direct
 odft
#grid xfine
 xc PBE0
 mult 2
 smear
 convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-4
end

set quickguess t
task dft optimize