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*-------------------------------------------------------------------------------
* Molecule: acrolein (CH2CHCHO)
* Basis: STO-3G (unused)
* Symmetry: C1
* Features tested: RP-Coord, AlignOnly, Weights
* Responsible person: I. Fdez. Galván
* Comments: Different possible alignments of two structures are tested
*-------------------------------------------------------------------------------
>>> EXPORT MOLCAS_PRINT=VERBOSE
>>> FILE scis.xyz
8
0.0
C -1.47290 -0.46288 -0.00000
C -0.68579 0.58740 0.00002
C 0.82146 0.47030 -0.00023
O 1.42099 -0.59366 0.00010
H -2.55236 -0.38030 0.00015
H -1.06726 -1.46753 -0.00019
H -1.08369 1.59452 0.00020
H 1.35873 1.43374 0.00036
>>> EOF
>>> COPY scis.xyz .
>>> FILE strans.xyz
8
0.0
C 0.92311 0.04993 0.08318
C 2.25947 -0.00156 0.05432
C 3.03246 0.90181 -0.81872
O 4.25577 0.86207 -0.85193
H 0.36346 -0.62027 0.73009
H 0.35179 0.74640 -0.52344
H 2.82962 -0.69683 0.65990
H 2.44926 1.60774 -1.43334
>>> EOF
>>> COPY strans.xyz .
&GATEWAY
Coord = scis.xyz
Basis = STO-3G
Group = NoSymm
RP-Coord
scis.xyz
strans.xyz
AlignOnly
Weights = equal
NoCD
&SEWARD
&GATEWAY
Coord = scis.xyz
Basis = STO-3G
Group = NoSymm
RP-Coord
scis.xyz
strans.xyz
AlignOnly
Weights = mass
NoCD
&SEWARD
&GATEWAY
Coord = scis.xyz
Basis = STO-3G
Group = NoSymm
RP-Coord
scis.xyz
strans.xyz
AlignOnly
Weights = heavy
NoCD
&SEWARD
&GATEWAY
Coord = scis.xyz
Basis = STO-3G
Group = NoSymm
RP-Coord
scis.xyz
strans.xyz
AlignOnly
Weights = 1 1 1 0 1 1 1 0
NoCD
&SEWARD
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="104.181306329503"/12
#>> 2
#> RMSD="1.911655973045"/6
#> RMSMAX="3.876831843740"/6
#>> 3
#> POTNUC="104.181306329503"/12
#>> 4
#> RMSD="1.458556682682"/6
#> RMSMAX="6.153696218475"/6
#>> 5
#> POTNUC="104.181306329503"/12
#>> 6
#> RMSD="1.472728674403"/6
#> RMSMAX="1.898852173346"/6
#>> 7
#> POTNUC="104.181306329503"/12
#>> 8
#> RMSD="0.688217160456"/6
#> RMSMAX="1.218648018245"/6
>>EOF
|
