******************************************************************************* ** MOPAC2002 (c) Fujitsu ** ******************************************************************************* ** Cite this work as: MOPAC2002 Version 1.5, ** ** J. J. P. Stewart, Fujitsu Limited, Tokyo, Japan (2003) ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * MOPAC2002 Version 1.52 CALC.'D. Fri May 26 11:50:37 2006 * Microsoft(R) Windows 98/NT/2000/XP. * AM1 - THE AM1 HAMILTONIAN TO BE USED * WINMOPAC - PERFORM OUTPUT FOR WINMOPAC GUI * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES * FORCE - FORCE CALCULATION SPECIFIED * T= - A TIME OF 86400.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * LARGE - EXPANDED OUTPUT TO BE PRINTED ******************************************************************************* AM1 PRECISE LARGE FORCE 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 N 0.000000 0.000000 0.000000 2 F 1.359990 0.031101 0.000000 1 3 F 1.359990 102.635680 0.000000 1 2 4 F 1.359990 102.635740 106.259920 1 2 3 CARTESIAN COORDINATES NO. ATOM X Y Z 1 N 0.00000000 0.00000000 0.00000000 2 F 1.35999000 0.00000000 0.00000000 3 F -0.29749908 1.32705203 0.00000000 4 F -0.29750047 -0.37156815 -1.27397150 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 13 Memory needed: 5152852 bytes Memory available: 1048576000 bytes N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). EMPIRICAL FORMULA: N F3 MOLECULAR POINT GROUP : C3v HEAT OF FORMATION = -40.068197 KCALS/MOLE CARTESIAN COORDINATE DERIVATIVES NUMBER ATOM X Y Z 1 N 0.006466 0.007059 -0.009552 2 F -0.008681 -0.000511 0.000903 3 F 0.001191 -0.009218 -0.000102 4 F 0.001024 0.002669 0.008751 GRADIENT NORM = 0.02075 TIME FOR SCF CALCULATION = 0.03 TIME FOR DERIVATIVES = 0.02 MOLECULAR WEIGHT = 71.00 ROTATIONAL CONSTANTS IN CM(-1) A = 0.360787 B = 0.360785 C = 0.196818 PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2 A = 77.588072 B = 77.588605 C = 142.227043 ORIENTATION OF MOLECULE IN FORCE CALCULATION NO. ATOM X Y Z 1 N -0.204693 -0.255664 0.340884 2 F 1.155297 -0.255664 0.340884 3 F -0.502192 1.071388 0.340884 4 F -0.502194 -0.627233 -0.933087 FIRST DERIVATIVES WILL BE USED IN THE CALCULATION OF SECOND DERIVATIVES ESTIMATED TIME TO COMPLETE CALCULATION = 2.25 SECONDS FOR POINT-GROUP C3v THERE ARE 6 UNIQUE SYMMETRY FUNCTIONS. There are 6 symmetry independent variables STEP: 1 TIME = 0.02 SECS, INTEGRAL = 0.02 TIME LEFT: 86399.94 STEP: 2 TIME = 0.03 SECS, INTEGRAL = 0.05 TIME LEFT: 86399.91 STEP: 3 TIME = 0.11 SECS, INTEGRAL = 0.16 TIME LEFT: 86399.80 STEP: 4 TIME = 0.05 SECS, INTEGRAL = 0.20 TIME LEFT: 86399.75 STEP: 5 TIME = 0.06 SECS, INTEGRAL = 0.27 TIME LEFT: 86399.69 STEP: 6 TIME = 0.03 SECS, INTEGRAL = 0.30 TIME LEFT: 86399.66 FORCE MATRIX IN MILLIDYNES/ANGSTROM N 1 F 2 F 3 F 4 ------------------------------------------------------ N 1 14.883500 F 2 7.330385 8.538219 F 3 7.331853 1.471980 8.538219 F 4 7.331656 1.472052 1.471980 8.538219 HEAT OF FORMATION = -40.068197 KCALS/MOLE TRIVIAL FORCE CONSTANTS, SHOULD BE ZERO -0.0017=TX -0.0008=TY -0.0005=TZ 0.0022=RX 0.0023=RY 0.0012=RZ MOLECULAR POINT GROUP : C3v EIGENVECTORS AND EIGENVALUES OF FORCE MATRIX (EIGENVALUES IN MILLIDYNES/ANGSTROM) Root No. 1 2 3 4 5 6 1E 1E 1A1 4???? 5???? 6???? 2.2 2.2 3.8 15.8 15.8 15.8 1 -0.0215 0.3005 -0.2631 -0.0740 0.7188 0.0690 2 -0.2608 -0.1059 -0.3284 0.5834 0.0407 -0.4075 3 -0.2084 0.1015 0.4379 0.4621 0.0777 0.4977 4 -0.0234 0.3273 -0.2835 0.0786 -0.6839 0.1580 5 0.5214 -0.1291 0.2164 -0.0104 -0.0072 0.0042 6 0.3664 0.2478 -0.2887 -0.0094 0.0071 -0.0047 7 0.4729 -0.2818 0.2733 0.0910 -0.0075 -0.1170 8 -0.1727 -0.2518 -0.2290 -0.4408 -0.0155 0.5315 9 0.0314 -0.4415 -0.2883 0.0001 -0.0050 -0.0117 10 -0.4281 -0.3460 0.2734 -0.0956 -0.0274 -0.1101 11 -0.0880 0.4868 0.3409 -0.1321 -0.0180 -0.1282 12 -0.1895 0.0922 0.1392 -0.4528 -0.0798 -0.4813 FORCE CONSTANTS IN MILLIDYNES/ANGSTROM (= 10**5 DYNES/CM) 2.22348 2.22526 3.75442 15.82907 15.82922 15.83021 ZERO POINT ENERGY 7.710 KCAL/MOL THE LAST 6 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) 453.1253 453.1253 610.6312 1270.1964 1303.0874 1303.0874 MASS(I) 5.54149 5.54150 4.36229 4.96440 6.95726 6.95727 DIPX(I) 0.05897 0.91749 -1.16836 -1.28199 -0.38706 5.61747 DIPY(I) -0.83129 -0.21211 -1.45928 -1.60120 5.09718 -1.27561 DIPZ(I) -0.58806 0.39186 1.94570 2.13492 3.59048 2.41648 DIPT(I) 1.01997 1.01997 2.69821 2.96061 6.24680 6.24680 I 7 8 9 10 11 12 FREQ(I) -0.0225 -0.0225 0.0310 0.0079 0.0061 -0.0035 MASS(I) 4.62577 4.62577 4.62577 8.23559 8.23559 6.33280 DIPX(I) 0.00026 0.00020 -0.00027 -0.00141 0.02186 0.00000 DIPY(I) 0.00020 0.00035 -0.00033 0.01981 -0.00505 0.00001 DIPZ(I) -0.00027 -0.00033 0.00054 0.01401 0.00935 0.00001 DIPT(I) 0.00042 0.00052 0.00069 0.02430 0.02431 0.00001 NORMAL COORDINATE ANALYSIS (Energies in cm**(-1)) Root No. 1 2 3 4 5 6 1E 1E 1A1 2A1 2E 2E 453.1 453.1 610.6 1270.2 1303.1 1303.1 1 0.0105 0.1629 -0.1365 -0.1707 -0.0318 0.4384 2 -0.1475 -0.0377 -0.1705 -0.2132 0.4181 -0.0995 3 -0.1043 0.0696 0.2273 0.2843 0.2945 0.1886 4 0.0118 0.1838 -0.1600 0.2017 0.0185 -0.2559 5 0.2452 -0.0975 0.0977 0.0064 -0.0085 -0.0032 6 0.1948 0.0964 -0.1302 -0.0085 -0.0068 0.0031 7 0.2160 -0.1665 0.1303 -0.0379 0.0468 -0.0307 8 -0.1207 -0.1210 -0.1347 0.1982 -0.2377 0.1086 9 -0.0139 -0.2170 -0.1302 -0.0085 0.0005 -0.0071 10 -0.2355 -0.1374 0.1303 -0.0379 -0.0419 -0.0366 11 -0.0158 0.2463 0.1628 -0.0473 -0.0620 -0.0319 12 -0.1039 0.0693 0.0929 -0.1926 -0.2109 -0.1350 MASS-WEIGHTED COORDINATE ANALYSIS (Energies in cm**(-1)) Root No. 1 2 3 4 5 6 1E 1E 1A1 2A1 2E 2E 453.5 453.5 612.1 1271.2 1302.7 1302.7 1 0.0180 0.2797 -0.2442 -0.3014 -0.0472 0.7190 2 -0.2534 -0.0646 -0.3051 -0.3765 0.6518 -0.1654 3 -0.1793 0.1195 0.4067 0.5020 0.4605 0.3077 4 0.0236 0.3670 -0.3344 0.4139 0.0321 -0.4890 5 0.4901 -0.1948 0.2039 0.0133 -0.0152 -0.0061 6 0.3894 0.1926 -0.2718 -0.0178 -0.0121 0.0060 7 0.4316 -0.3326 0.2721 -0.0775 0.0850 -0.0589 8 -0.2411 -0.2417 -0.2817 0.4068 -0.4314 0.2089 9 -0.0279 -0.4336 -0.2718 -0.0178 0.0009 -0.0135 10 -0.4707 -0.2745 0.2721 -0.0775 -0.0766 -0.0695 11 -0.0315 0.4920 0.3398 -0.0969 -0.1130 -0.0608 12 -0.2076 0.1384 0.1944 -0.3955 -0.3842 -0.2567 1 DESCRIPTION OF VIBRATIONS VIBRATION 1 1E ATOM PAIR ENERGY CONTRIBUTION FREQ. 453.50 F 2 -- F 3 19.1% (126.4%) T-DIPOLE 1.0200 F 2 -- F 4 19.1% TRAVEL 0.0893 F 3 -- F 4 19.1% RED. MASS 5.5415 N 1 -- F 2 14.2% EFF. MASS 18.6769 N 1 -- F 3 14.2% N 1 -- F 4 14.2% VIBRATION 3 1A1 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 612.13 N 1 -- F 2 17.8% ( 86.0%) 1.1% T-DIPOLE 2.6982 N 1 -- F 3 17.8% 1.1% TRAVEL 0.0793 N 1 -- F 4 17.8% 1.1% RED. MASS 4.3623 F 2 -- F 3 15.5% 100.0% EFF. MASS 17.5747 F 2 -- F 4 15.5% 100.0% F 3 -- F 4 15.5% 100.0% VIBRATION 4 2A1 ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1271.18 N 1 -- F 2 24.5% ( 70.3%) 54.8% T-DIPOLE 2.9606 N 1 -- F 3 24.5% 54.8% TRAVEL 0.0567 N 1 -- F 4 24.5% 54.8% RED. MASS 4.9644 F 2 -- F 3 8.9% 100.0% EFF. MASS 16.5026 VIBRATION 5 2E ATOM PAIR ENERGY CONTRIBUTION FREQ. 1302.73 N 1 -- F 2 28.7% (111.2%) T-DIPOLE 6.2468 N 1 -- F 3 28.7% TRAVEL 0.0574 N 1 -- F 4 28.7% RED. MASS 6.9573 F 2 -- F 3 4.6% EFF. MASS 15.7225 FORCE CONSTANT IN INTERNAL COORDINATES (Millidynes/A) ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL FORCE CONSTANT FORCE CONSTANT FORCE CONSTANT 1 N 0.000000 0.000000 0.000000 2 F 8.417123 0.000000 0.000000 3 F 8.417124 1.450285 0.000000 4 F 8.417124 1.450285 1.195763 TOTAL CPU TIME: 0.44 SECONDS == MOPAC DONE ==