[molpro-user] Problem with Cs symmetry in Molpro2006
Alexander Mitrushchenkov
sasha at theochem.uni-stuttgart.de
Tue Nov 14 15:55:51 GMT 2006
It seems that there is a problem with new model hessian, which has not been
fixed yet. In the meantime you could try 'NOMODEL' option.
Sasha
On Tuesday 14 November 2006 16:31, you wrote:
> Hi,
>
> I have a Molpro job that works fine with Molpro2002 but crashes with
> Molpro2006. It seems to be a problem with using Cs symmetry. I've
> attached the input and the relevant section of the output below. Any
> suggestions would be very welcome.
>
> Many thanks,
>
> Sarah Wilsey
>
> benzene.inp
> ***,benzene, CASSCF(6,6)/cc-pVDZ S1(B2u) geometry optimisation
> memory,200,m
> gprint,orbitals,civector
>
> GEOMETRY={X;
> ang
> C,, 0.0000000000, -1.3016140119, 1.0417270633
> C,, -1.0586718185, -0.7586924045, 0.2010766970
> C,, -1.1758519182, 0.6789070464, -0.0001678855
> C,, 0.0000000000, 1.4357548182, 0.0000593981
> C,, 1.1758519182, 0.6789070464, -0.0001678855
> C,, 1.0586718185, -0.7586924045, 0.2010766970
> H,, 0.0000000000, -2.3563078854, 1.2533590533
> H,, -1.7234996762, -1.4183085575, -0.3309522435
> H,, -2.1391661244, 1.1130296403, -0.1965264618
> H,, 0.0000000000, 2.5068556296, -0.0758657272
> H,, 2.1391661244, 1.1130296403, -0.1965264618
> H,, 1.7234996762, -1.4183085575, -0.3309522435}
>
>
> BASIS=VDZ
>
> INT
>
> {HF
> wf,42,1,0}
>
> {multi
> occ,15,9
> closed,11,7
> wf,42,2,0
> rotate,15.1,18.1,0}
>
> {OPTG;coord,3n}
>
> benzene.out
> PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-
> J. Werner
>
>
> *** Long output written to logfile /home/slw/MOLPRO/martial.log ***
>
>
> Geometry optimization using default procedure for command MULTI
>
> Geometry written to block 1 of record 701
>
> Making model hessian for cartesian coordinates
>
> Quadratic Steepest Descent - Minimum Search
>
> Optimization point 1
>
> Variable Last Current
> Next Gradient Hessian
> E(MULTI000) / Hartree 0.00000000 -230.59081512 0.00000000
> CX1 / BOHR 0.00000000 0.00000000
> -0.00000025 0.00000000 0.00000000
> CY1 / BOHR 0.00000000 -2.45969383
> -2.46240051 -0.00387553 0.00000000
> CZ1 / BOHR 0.00000000 1.96857870
> 1.96990146 -0.00057752 0.00000000
> CX2 / BOHR 0.00000000 -2.00059965
> -2.00101534 -0.00286957 0.00000000
> CY2 / BOHR 0.00000000 -1.43372075
> -1.43426082 -0.00321809 0.00000000
> CZ2 / BOHR 0.00000000 0.37997986
> 0.37872427 -0.00183510 0.00000000
> CX3 / BOHR 0.00000000 -2.22203793
> -2.22362314 -0.00315569 0.01925614
> CY3 / BOHR 0.00000000 1.28294829
> 1.28434948 0.00229254 0.02106104
> CZ3 / BOHR 0.00000000 -0.00031726
> -0.00075822 -0.00077628 0.02756713
> CX4 / BOHR 0.00000000 0.00000000
> -0.00000004 0.00000000 0.03619310
> CY4 / BOHR 0.00000000 2.71318319
> 2.71737494 0.00262949 0.06741864
> CZ4 / BOHR 0.00000000 0.00011225
> 0.00246262 -0.00063595 0.06947169
> CX5 / BOHR 0.00000000 2.22203793
> 2.22362321 0.00315569 0.08291766
> CY5 / BOHR 0.00000000 1.28294829
> 1.28434952 0.00229254 0.09827625
> CZ5 / BOHR 0.00000000 -0.00031726
> -0.00075827 -0.00077628 0.09882588
> CX6 / BOHR 0.00000000 2.00059965
> 2.00101531 0.00286957 0.11094650
> CY6 / BOHR 0.00000000 -1.43372075
> -1.43426079 -0.00321809 0.11387359
> CZ6 / BOHR 0.00000000 0.37997986
> 0.37872511 -0.00183510 0.13821049
> HX7 / BOHR 0.00000000 0.00000000
> 0.00000018 0.00000000 0.13897006
> HY7 / BOHR 0.00000000 -4.45277625
> -4.46573242 0.00550851 0.17171292
> HZ7 / BOHR 0.00000000 2.36850518
> 2.37533578 -0.00131580 0.19203741
> HX8 / BOHR 0.00000000 -3.25694213
> -3.26934565 0.00367218 0.21043735
> HY8 / BOHR 0.00000000 -2.68021454
> -2.68762990 0.00355180 0.26683662
> HZ8 / BOHR 0.00000000 -0.62540906
> -0.62618009 0.00264625 0.38568189
> HX9 / BOHR 0.00000000 -4.04243782
> -4.05374595 0.00487188 0.40678910
> HY9 / BOHR 0.00000000 2.10332104
> 2.10859450 -0.00220636 0.62333277
> HZ9 / BOHR 0.00000000 -0.37138116
> -0.37403875 0.00102359 0.66715927
> HX10 / BOHR 0.00000000 0.00000000
> -0.00000009 0.00000000 0.91097450
> HY10 / BOHR 0.00000000 4.73727023
> 4.75130298 -0.00510227 0.97079972
> HZ10 / BOHR 0.00000000 -0.14336544
> -0.14361940 0.00041236 1.35093040
> HX11 / BOHR 0.00000000 4.04243782
> 4.05374608 -0.00487188 1.45479651
> HY11 / BOHR 0.00000000 2.10332104
> 2.10859443 -0.00220636 1.50827650
> HZ11 / BOHR 0.00000000 -0.37138116
> -0.37404004 0.00102359 1.68734072
> HX12 / BOHR 0.00000000 3.25694213
> 3.26934569 -0.00367218 1.70331469
> HY12 / BOHR 0.00000000 -2.68021454
> -2.68763000 0.00355180 1.98240367
> HZ12 / BOHR 0.00000000 -0.62540906
> -0.62617901 0.00264625 2.01872937
> Convergence: 0.00000000 (line search)
> 0.03466201 0.01679308 (total)
> Attempt to include non-existent symmetry X
> Because of noorient option, program will
> not align to your requested symmetry elements
> Try again with different symmetry request
> This error can also happen in geometry optimizations that specify
> symmetry-breaking internal coordinates in terms of active variables
> User-specified symmetry elements: X
> Symmetry elements:
> ? Error
> ? Symmetry error
> ? The problem occurs in zmatrix.f:zmat_evaluate
>
> GA ERROR fehler on processor 0
--
Dr. Alexander Mitrushchenkov
Universität Stuttgart
Institut für Theoretische Chemie
Pfaffenwaldring 55
D-70569 Stuttgart
Tel +49 (0)711 / 685-64409
Fax +49 (0)711 / 685-64442
Mail sasha at theochem.uni-stuttgart.de
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