******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 93.00 CALC'D. Tue Apr 27 10:09:02 1993 * LARGE - EXPANDED OUTPUT TO BE PRINTED * T= - A TIME OF 1.0 HOURS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * FORCE - FORCE CALCULATION SPECIFIED * PM3 - THE PM3 HAMILTONIAN TO BE USED ***********************************************************************050BY050 PM3 FORCE LARGE T=1H one two 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 XX 1.00000 1 3 O 1.18062 * 90.00007 * 1 2 4 O 1.18062 * 89.99992 * -179.99985 * 1 2 3 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 O 0.0000 1.1806 0.0000 3 O 0.0000 -1.1806 0.0000 C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). O: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). MOLECULAR POINT GROUP : D*h RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 8 INTERATOMIC DISTANCES 0 C 1 O 2 O 3 ------------------------------------------ C 1 0.000000 O 2 1.180623 0.000000 O 3 1.180623 2.361247 0.000000 HEAT OF FORMATION = -85.068139 KCALS/MOLE INTERNAL COORDINATE DERIVATIVES NUMBER ATOM BOND ANGLE DIHEDRAL 1 C 2 O -0.001028 -0.000860 3 O -0.000393 0.000594 -0.000113 GRADIENT NORM = 0.00152 TIME FOR SCF CALCULATION = 0.06 TIME FOR DERIVATIVES = 0.06 MOLECULAR WEIGHT = 44.01 PRINCIPAL MOMENTS OF INERTIA IN CM(-1) A = 0.000000 B = 0.377955 C = 0.377955 PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2 A = 0.000000 B = 74.063776 C = 74.063776 ORIENTATION OF MOLECULE IN FORCE CALCULATION NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 O 1.1806 0.0000 0.0000 3 O -1.1806 0.0000 0.0000 FIRST DERIVATIVES WILL BE USED IN THE CALCULATION OF SECOND DERIVATIVES ESTIMATED TIME TO COMPLETE CALCULATION = 2.16 SECONDS FOR POINT-GROUP D*h THERE ARE 120 UNIQUE SYMMETRY FUNCTIONS. STEP: 1 TIME = 0.24 SECS, INTEGRAL = 0.24 TIME LEFT: 3599.64 STEP: 2 TIME = 0.20 SECS, INTEGRAL = 0.44 TIME LEFT: 3599.44 STEP: 3 TIME = 0.18 SECS, INTEGRAL = 0.62 TIME LEFT: 3599.26 STEP: 4 TIME = 0.21 SECS, INTEGRAL = 0.83 TIME LEFT: 3599.05 STEP: 5 TIME = 0.20 SECS, INTEGRAL = 1.03 TIME LEFT: 3598.85 STEP: 6 TIME = 0.18 SECS, INTEGRAL = 1.21 TIME LEFT: 3598.67 STEP: 7 INTEGRAL = 1.21 TIME LEFT: 3598.67 STEP: 8 INTEGRAL = 1.21 TIME LEFT: 3598.67 STEP: 9 INTEGRAL = 1.21 TIME LEFT: 3598.67 FORCE MATRIX IN MILLIDYNES/ANGSTROM 0 C 1 O 2 O 3 ------------------------------------------ C 1 14.677132 O 2 7.339188 8.334152 O 3 7.338439 1.037417 8.334152 HEAT OF FORMATION = -85.068139 KCALS/MOLE TRIVIAL VIBRATIONS, SHOULD BE ZERO 0.0004=TX 0.0002=TY 0.0002=TZ 0.0014=RX 0.0003=RY MOLECULAR POINT GROUP : D*h EIGENVECTORS Root No. 1 2 3 4 1 Piu 1 Piu 1 Sig 1 Siu 1.0 1.1 9.3 22.0 1 0.0001 -0.0002 0.0000 0.8165 2 -0.5671 0.5874 0.0000 0.0002 3 0.5874 0.5671 0.0000 0.0001 4 -0.0001 0.0000 0.7071 -0.4083 5 0.2836 -0.2937 0.0000 -0.0001 6 -0.2937 -0.2836 0.0000 0.0000 7 -0.0001 0.0002 -0.7071 -0.4082 8 0.2836 -0.2937 0.0000 -0.0001 9 -0.2937 -0.2836 0.0000 0.0000 FORCE CONSTANTS IN MILLIDYNES/ANGSTROM (= 10**5 DYNES/CM) 1.04937 1.05155 9.33797 21.96622 ASSOCIATED EIGENVECTORS ROOT NO. 1 2 3 4 1.04937 1.05155 9.33797 21.96622 1 0.00011 -0.00020 0.00003 0.81650 2 -0.56715 0.58737 0.00005 0.00022 3 0.58737 0.56715 0.00005 0.00007 4 -0.00006 0.00004 0.70709 -0.40827 5 0.28357 -0.29369 -0.00003 -0.00011 6 -0.29369 -0.28357 -0.00002 -0.00003 7 -0.00005 0.00016 -0.70712 -0.40822 8 0.28357 -0.29369 -0.00002 -0.00011 9 -0.29369 -0.28357 -0.00002 -0.00003 ZERO POINT ENERGY 6.915 KCAL/MOL THE LAST 5 VIBRATIONS ARE THE TRANSLATION AND ROTATION MODES THE FIRST THREE OF THESE BEING TRANSLATIONS IN X, Y, AND Z, RESPECTIVELY FREQUENCIES, REDUCED MASSES AND VIBRATIONAL DIPOLES I 1 2 3 4 5 6 FREQ(I) 521.7187 521.7235 1407.5510 2385.8249 9.6269 6.0202 MASS(I) 6.94547 6.94547 7.99970 6.94547 5.12367 5.12367 DIPX(I) 0.00000 -0.00015 -0.00010 9.22628 0.00141 -0.00004 DIPY(I) 1.19198 1.60191 0.00000 -0.00002 0.00001 -0.00004 DIPZ(I) 1.60192 -1.19198 0.00001 0.00001 0.00000 -0.00003 DIPT(I) 1.99673 1.99673 0.00010 9.22628 0.00141 0.00007 I 7 8 9 FREQ(I) 6.0202 13.4515 13.5947 MASS(I) 5.12367 7.99970 7.99970 DIPX(I) 0.00003 0.00000 -0.00001 DIPY(I) 0.00003 0.00000 0.00000 DIPZ(I) -0.00004 0.00000 0.00000 DIPT(I) 0.00006 0.00000 0.00001 NORMAL COORDINATE ANALYSIS Root No. 1 2 3 4 1 Piu 1 Piu 1 Sig 1 Siu 521.7 521.7 1407.6 2385.8 1 0.0000 0.0000 0.0000 0.4458 2 0.2662 0.3576 0.0000 0.0000 3 0.3576 -0.2662 0.0000 0.0000 4 0.0000 0.0000 -0.3536 -0.1673 5 -0.0999 -0.1342 0.0000 0.0000 6 -0.1342 0.0999 0.0000 0.0000 7 0.0000 0.0000 0.3536 -0.1673 8 -0.0999 -0.1342 0.0000 0.0000 9 -0.1342 0.0999 0.0000 0.0000 MASS-WEIGHTED COORDINATE ANALYSIS Root No. 1 2 3 4 1 Piu 1 Piu 1 Sig 1 Siu 521.7 521.7 1407.6 2385.8 1 0.0000 0.0000 0.0000 0.8527 2 -0.6841 0.5091 0.0000 0.0000 3 0.5091 0.6841 0.0000 0.0000 4 0.0000 0.0000 -0.7071 -0.3694 5 0.2963 -0.2205 0.0000 0.0000 6 -0.2205 -0.2963 0.0000 0.0000 7 0.0000 0.0000 0.7071 -0.3694 8 0.2963 -0.2205 0.0000 0.0000 9 -0.2205 -0.2963 0.0000 0.0000 1 DESCRIPTION OF VIBRATIONS VIBRATION 1 1Piu ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 521.72 C 1 -- O 2 50.0% ( 86.4%) 0.0% T-DIPOLE 1.9967 C 1 -- O 3 50.0% 0.0% TRAVEL 0.0995 RED. MASS 6.9455 VIBRATION 2 1Piu ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 521.72 C 1 -- O 2 50.0% ( 86.4%) 0.0% T-DIPOLE 1.9967 C 1 -- O 3 50.0% 0.0% TRAVEL 0.0995 RED. MASS 6.9455 VIBRATION 3 1Sig ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1407.55 C 1 -- O 3 50.0% ( 66.8%) 100.0% T-DIPOLE 0.0001 C 1 -- O 2 50.0% 100.0% TRAVEL 0.0547 RED. MASS 7.9997 VIBRATION 4 1Siu ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 2385.82 C 1 -- O 2 50.0% ( 87.7%) 100.0% T-DIPOLE 9.2263 C 1 -- O 3 50.0% 100.0% TRAVEL 0.0465 RED. MASS 6.9455 TOTAL CPU TIME: 1.57 SECONDS == MOPAC DONE == JOB FINISHED