From EWING@jcvaxa.jcu.edu Fri Jul 8 13:51:38 1994 Received: from jcvaxa for EWING@jcvaxa.jcu.edu by www.ccl.net (8.6.9/930601.1506) id NAA01064; Fri, 8 Jul 1994 13:37:33 -0400 Received: from jcvaxa.jcu.edu by jcvaxa.jcu.edu (PMDF V4.3-7 #6158) id <01HEGRS231WG8WWHFF@jcvaxa.jcu.edu>; Fri, 8 Jul 1994 13:39:58 EST Date: Fri, 08 Jul 1994 13:39:58 -0500 (EST) From: "DAVID W. EWING (216) 397-4742" Subject: Question on enforcing symmetry in MOPAC93 To: chemistry@ccl.net Message-id: <01HEGRS27VIA8WWHFF@jcvaxa.jcu.edu> X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: EWING MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT MOPAC93 Users: We cannot seem to enforce symmetry in some of our optimizations. Sample input and output are given below. Any suggestions? Thank you in advance for any thoughts anyone may have on this! Dave Ewing John Carroll University ewing@jcvaxa.jcu.edu -------------------------------------------------------------- MNDO SYMMETRY EF DI PERFLUORO METHYL ETHER O C 1.4 1 C 1.4 0 130 1 1 2 F 1.3 1 110 1 60 0 2 1 3 F 1.3 0 110 0 180 0 2 1 3 F 1.3 0 110 0 300 0 2 1 3 F 1.3 0 110 0 60 0 3 1 2 F 1.3 0 110 0 180 0 3 1 2 F 1.3 0 110 0 300 0 3 1 2 0 0.0 0 0 0 0 0 0 0 0 2, 1, 3 4, 1, 5, 6, 7, 8, 9 4, 2, 5, 6, 7, 8, 9 ******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* MNDO CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Thu Jul 7 09:22:50 1994 * SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED * T= - A TIME OF 3600.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * EF - USE EF ROUTINE FOR MINIMUM SEARCH ***********************************************************************030BY030 PARAMETER DEPENDENCE DATA REFERENCE ATOM FUNCTION NO. DEPENDENT ATOM(S) DESCRIPTIONS OF THE FUNCTIONS USED MNDO EF SYMMETRY DI PERFLUORO METHYL ETHER 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 O 2 C 1.40000 * 1 3 C 1.40000 130.00000 * 1 2 4 F 1.30000 * 109.00000 * 60.00000 2 1 3 5 F 1.30000 110.00000 180.00000 2 1 3 6 F 1.30000 110.00000 -60.00000 2 1 3 7 F 1.30000 110.00000 60.00000 3 1 2 8 F 1.30000 110.00000 180.00000 3 1 2 9 F 1.30000 110.00000 -60.00000 3 1 2 CARTESIAN COORDINATES NO. ATOM X Y Z 1 O 0.0000 0.0000 0.0000 2 C 1.4000 0.0000 0.0000 3 C -0.8999 1.0725 0.0000 4 F 1.8232 0.6146 1.0645 5 F 1.8446 -1.2216 0.0000 6 F 1.8446 0.6108 -1.0579 7 F -0.7178 1.8057 -1.0579 8 F -2.1215 0.6278 0.0000 9 F -0.7178 1.8057 1.0579 C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) O: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977) F: (MNDO): M.J.S. DEWAR, H.S. RZEPA, J. AM. CHEM. SOC., 100, 777, (1978) MOLECULAR POINT GROUP : C2v RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 28 INTERATOMIC DISTANCES 0 O 1 C 2 C 3 F 4 F 5 F 6 ------------------------------------------------------------------------------ O 1 0.000000 C 2 1.400000 0.000000 C 3 1.400000 2.537662 0.000000 F 4 2.198879 1.300000 2.959442 0.000000 F 5 2.212454 1.300000 3.577033 2.122544 0.000000 F 6 2.212454 1.300000 2.977382 2.122544 2.115874 0.000000 F 7 2.212454 2.977382 1.300000 3.518567 4.104839 2.827328 F 8 2.212454 3.577033 1.300000 4.085868 4.376139 4.104839 F 9 2.212454 2.977382 1.300000 2.806357 4.104839 3.531388 0 F 7 F 8 F 9 ------------------------------------------ F 7 0.000000 F 8 2.115874 0.000000 F 9 2.115874 2.115874 0.000000 DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 1.98 TIME LEFT: 3598.0 GRAD.: 113.872 HEAT:-342.7629 CYCLE: 2 TIME: 1.22 TIME LEFT: 3596.8 GRAD.: 15.769 HEAT:-345.8834 CYCLE: 3 TIME: 1.22 TIME LEFT: 3595.6 GRAD.: 3.922 HEAT:-345.9849 CYCLE: 4 TIME: 1.32 TIME LEFT: 3594.3 GRAD.: 2.659 HEAT:-346.0091 CYCLE: 5 TIME: 1.33 TIME LEFT: 3592.9 GRAD.: 1.976 HEAT:-346.0177 CYCLE: 6 TIME: 1.33 TIME LEFT: 3591.6 GRAD.: 0.485 HEAT:-346.0199 RMS GRADIENT = 0.48517 IS LESS THAN CUTOFF = 1.00000 ------------------------------------------------------------------------------- MNDO EF SYMMETRY DI PERFLUORO METHYL ETHER GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED MNDO CALCULATION MOPAC 93.00 Thu Jul 7 09:23:00 1994 FINAL HEAT OF FORMATION = -346.01988 KCAL = -1447.74720 KJ TOTAL ENERGY = -3456.29585 EV ELECTRONIC ENERGY = -11240.10933 EV POINT GROUP: Cs CORE-CORE REPULSION = 7783.81348 EV WARNING -- GEOMETRY IS NOT AT A STATIONARY POINT IONIZATION POTENTIAL = 15.29658 NO. OF FILLED LEVELS = 28 MOLECULAR WEIGHT = 154.012 SCF CALCULATIONS = 7 COMPUTATION TIME = 9.152 SECONDS 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 O 2 C 1.41239 * 1 3 C 1.40000 132.06566 * 1 2 4 F 1.35705 * 108.94444 * 60.00000 2 1 3 5 F 1.30000 110.00000 180.00000 2 1 3 6 F 1.30000 110.00000 -60.00000 2 1 3 7 F 1.30000 110.00000 60.00000 3 1 2 8 F 1.30000 110.00000 180.00000 3 1 2 9 F 1.30000 110.00000 -60.00000 3 1 2