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2 ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 **
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5 PM3 CALCULATION RESULTS
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9 * MOPAC: VERSION 6.00 CALC'D. 31-OCT-90
10 * SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED
11 * T= - A TIME OF 3600.0 SECONDS REQUESTED
12 * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS
13 * 1SCF - DO 1 SCF AND THEN STOP
14 * PM3 - THE PM3 HAMILTONIAN TO BE USED
15 * OLDENS - INITIAL DENSITY MATRIX READ OF DISK
16 * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW .000E+00
17 * PL - MONITOR CONVERGANCE IN DENSITY MATRIX
18 ***********************************************************************040BY040
22 PARAMETER DEPENDENCE DATA
24 REFERENCE ATOM FUNCTION NO. DEPENDENT ATOM(S)
28 DESCRIPTIONS OF THE FUNCTIONS USED
30 1 BOND LENGTH IS SET EQUAL TO THE REFERENCE BOND LENGTH
31 2 BOND ANGLE IS SET EQUAL TO THE REFERENCE BOND ANGLE
32 PM3 OLDENS SYMMETRY GNORM=0 PL 1SCF
33 Formaldehyde Check the PLS to ensure that the density matrix was read
36 ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
37 NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
38 (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
42 3 H 1.09125 * 121.77456 * 2 1
43 4 H 1.09125 121.77456 180.00000 2 1 3
50 1 O 0.0000 0.0000 0.0000
51 2 C 1.2020 0.0000 0.0000
52 3 H 1.7767 0.9277 0.0000
53 4 H 1.7767 -0.9277 0.0000
54 H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989).
55 C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989).
56 O: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989).
59 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 6
65 ------------------------------------------------------
68 H 3 2.004298 1.091252 0.000000
69 H 4 2.004298 1.091252 1.855405 0.000000
70 ITERATION 1 PLS= 0.100E+01 0.000E+00 ENERGY -34.0816058 DELTAE -134.0816058
71 ITERATION 2 PLS= 0.959E+00 0.000E+00 ENERGY -34.0816058 DELTAE 0.0000000
72 ITERATION 3 PLS= 0.168E-06 0.000E+00 ENERGY -34.0816058 DELTAE 0.0000000
73 ITERATION 4 PLS= 0.364E-07 0.000E+00 ENERGY -34.0816058 DELTAE 0.0000000
75 -------------------------------------------------------------------------------
76 PM3 OLDENS SYMMETRY GNORM=0 PL 1SCF
77 Formaldehyde Check the PLS to ensure that the density matrix was read
81 1SCF WAS SPECIFIED, SO BFGS WAS NOT USED
82 SCF FIELD WAS ACHIEVED
92 FINAL HEAT OF FORMATION = -34.08161 KCAL
95 TOTAL ENERGY = -442.70830 EV
96 ELECTRONIC ENERGY = -834.62485 EV
97 CORE-CORE REPULSION = 391.91656 EV
99 IONIZATION POTENTIAL = 10.62974
100 NO. OF FILLED LEVELS = 6
101 MOLECULAR WEIGHT = 30.026
105 COMPUTATION TIME = 0.640 SECONDS
111 ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
112 NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
113 (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
117 3 H 1.09125 * 121.77456 * 2 1
118 4 H 1.09125 121.77456 180.00000 2 1 3
121 INTERATOMIC DISTANCES
124 ------------------------------------------------------
126 C 2 1.202046 0.000000
127 H 3 2.004298 1.091252 0.000000
128 H 4 2.004298 1.091252 1.855405 0.000000
133 -38.12808 -24.22322 -17.14200 -16.39925 -14.33004 -10.62974 0.82745 2.70755
137 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
139 ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
145 POINT-CHG. 1.826 0.000 0.000 1.826
146 HYBRID 0.337 0.000 0.000 0.337
147 SUM 2.163 0.000 0.000 2.163
150 CARTESIAN COORDINATES
154 1 O 0.0000 0.0000 0.0000
155 2 C 1.2020 0.0000 0.0000
156 3 H 1.7767 0.9277 0.0000
157 4 H 1.7767 -0.9277 0.0000
160 ATOMIC ORBITAL ELECTRON POPULATIONS
162 1.85751 1.24388 1.91839 1.29033 1.18061 0.88707 0.92551 0.70967
168 TOTAL CPU TIME: 0.93 SECONDS