From owner-chemistry@ccl.net Fri Nov 14 17:57:01 2014 From: "Esam Orabi esam_oraby2001::yahoo.com" To: CCL Subject: CCL: MOPAC-7 Message-Id: <-50747-141114153827-32014-kdWw+u8xlPskR7i+9T8E0g*o*server.ccl.net> X-Original-From: "Esam Orabi" Date: Fri, 14 Nov 2014 15:38:25 -0500 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 ============================================================