CCL: MOPAC-7

Hello Esam,
 The error you receive is because your syntax for specifying Cartesian
 coordinates is incorrect. In Mopac you need to specify either '0' (do *not*
 optimize this coordinate) or '1' (do optimize this coordinate) after each
 Cartesian coordinate entry. See www.openmopac.net/manual/cart_coord.html
 On Fri, Nov 14, 2014 at 12:38 PM, Esam Orabi esam_oraby2001::yahoo.com <
 owner-chemistry|a|ccl.net> wrote:
 >
 > Sent to CCL by: "Esam  Orabi" [esam_oraby2001^yahoo.com]
 > Hello,
 > I am having a problem with a MOPAC calculation.
 > I am trying to run a geometry optimization for Acetaldehyde
 > The structure is specified using xyz coordinates which are coming from an
 > ab initio mp2 calculation. however the program stops immediately after it
 > reads the coordinates with an asteric (*) and plus (+) beside some atoms.
 > It is showing the distance between atoms to be too small (which is not
 > real). Have anyone came a cross such errors before?.
 > Thanks
 > Esam
 >
 > here is my input and output files
 > ================input=================
 > AM1 CHARGE=0 SINGLET MMOK GNORM=1.0 XYZ GEO-OK
 >
 >
 > C     0.229854    0.401384   -0.000036
 > O     1.238177   -0.277134    0.000010
 > H     0.302680    1.508887    0.000002
 > C    -1.170688   -0.150126   -0.000006
 > H    -1.704665    0.221037   -0.881084
 > H    -1.703988    0.219908    0.881979
 > H    -1.154443   -1.240312   -0.000723
 >
 > =================output=================
 >  ************************************************************************
 > *******
 >  **                      MOPAC (PUBLIC DOMAIN)
 > **
 >  ************************************************************************
 > *******
 >
 >                                  AM1 CALCULATION RESULTS
 >
 >
 >  ************************************************************************
 > *******
 >  *          MOPAC:  VERSION  7.00               CALC'D. Fri Nov 14
 > 15:33:25 2014
 >  *  EXTERNAL - USE ATOMIC PARAMETERS FROM THE FOLLOWING FILE
 >                PARAM-RM1
 >  *  GEO-OK   - OVERRIDE INTERATOMIC DISTANCE CHECK
 >  *  MMOK     - APPLY MM CORRECTION TO CONH BARRIER
 >  *   XYZ     - CARTESIAN COORDINATE SYSTEM TO BE USED
 >  *  SINGLET  - SPIN STATE DEFINED AS A SINGLET
 >  *
 >  *
 >  *
 >  *                 CHARGE ON SYSTEM =  0
 >  *
 >  *
 >  *
 >  *   T=      - A TIME OF  3600.0 SECONDS REQUESTED
 >  *  DUMP=N   - RESTART FILE WRITTEN EVERY  3600.0 SECONDS
 >  *  AM1      - THE AM1 HAMILTONIAN TO BE USED
 >  *  GNORM=   - EXIT WHEN GRADIENT NORM DROPS BELOW 1.00
 >  ***********************************************************************0
 > 40BY040
 >
 >
 >            NO POINTS SUPPLIED FOR REACTION PATH
 >
 >
 >            GEOMETRY AS READ IN IS AS FOLLOWS
 >     ATOM   CHEMICAL       BOND LENGTH        BOND ANGLE         TWIST
 > ANGLE
 >    NUMBER  SYMBOL         (ANGSTROMS)        (DEGREES)          (DEGREES)
 >     (I)                       NA:I            NB:NA:I
 > NC:NB:NA:I      NA   NB   NC
 >
 >       1      C
 >       2      O           1.0083230010
 > 1
 >       3      H           0.0728260099  *    0.0272826070
 > 1    2
 >       4      C           1.4005420003     179.9961588482
 > 0.0000000000     1    2    3
 >       5      H           1.0302571905     121.2182541103
 > 179.9999991365     4    3    2
 >       6      H           1.0306825070     117.6224316468
 > 179.9999999903     4    5    3
 >       7      H           0.0162608153  +  118.6907390004
 > 179.9999999903     4    5    6
 >
 > ============================================================>
 >
 >
 --
 William J. McDonald
 Postdoctoral Scholar
 Department of Chemistry and Biochemistry
 University of California, Santa Cruz