1SCF MINDO GRADIENTS PRECISE SYMMETRY METHANE HEAT OF FORMATION (MINDO/3) = -6.278, I.P.=13.30 TAKEN FROM "CORRECT" PROGRAM H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0096 C 1.1019593 1 0.000000 0 0.000000 0 1 0 0 0.0386 H 1.1019593 0 109.471221 0 0.000000 0 2 1 0 -0.0096 H 1.1019593 0 109.471221 0 -120.000000 0 2 1 3 -0.0096 H 1.1019593 0 109.471221 0 120.000000 0 2 1 3 -0.0096 2 1 3 4 5 1SCF GRADIENTS PRECISE SYMMETRY METHANE HEAT OF FORMATION (MNDO) = -11.947, I.P.=13.87 (DEWAR, M.J.S., THIEL, W., J.AM.CHEM.SOC. 99, 4907 1977.) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0176 C 1.1042316 1 0.000000 0 0.000000 0 1 0 0 0.0704 H 1.1042316 0 109.471221 0 0.000000 0 2 1 0 -0.0176 H 1.1042316 0 109.471221 0 -120.000000 0 2 1 3 -0.0176 H 1.1042316 0 109.471221 0 120.000000 0 2 1 3 -0.0176 2 1 3 4 5 1SCF GRADIENTS AM1 SYMMETRY METHANE HEAT OF FORMATION (AM1) = -8.777, I.P.= 13.31 (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0665 C 1.1116115 1 0.000000 0 0.000000 0 1 0 0 -0.2659 H 1.1116115 0 109.471221 0 0.000000 0 2 1 0 0.0665 H 1.1116115 0 109.471221 0 -120.000000 0 2 1 3 0.0665 H 1.1116115 0 109.471221 0 120.000000 0 2 1 3 0.0665 2 1 3 4 5 PM3 PRECISE SYMMETRY 1SCF GRADIENTS METHANE HEAT OF FORMATION (PM3) = -13.015, I.P.=13.64 (TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0276 C 1.0870010 1 0.000000 0 0.000000 0 1 0 0 -0.1104 H 1.0870010 0 109.471221 0 0.000000 0 2 1 0 0.0276 H 1.0870010 0 109.471221 0 -120.000000 0 2 1 3 0.0276 H 1.0870010 0 109.471221 0 120.000000 0 2 1 3 0.0276 2 1 3 4 5 GRADIENTS PRECISE 1SCF Lithium Hydride HEAT OF FORMATION (MNDO)= 23.206 Kcal/mol Li 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4382 H 1.3761355 1 0.000000 0 0.000000 0 1 0 0 -0.4382 1SCF GRADIENTS PRECISE BEO HEAT OF FORMATION (MNDO)= 38.582, I.P.=11.23 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) Be 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4463 O 1.3354373 1 0.000000 0 0.000000 0 1 0 0 -0.4463 1SCF GRADIENTS PRECISE PM3 BEO HEAT OF FORMATION (PM3)= 53.045, I.P.=10.17 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) Be 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.6261 O 1.3039522 1 0.000000 0 0.000000 0 1 0 0 -0.6261 1SCF GRADIENTS PRECISE SYMMETRY MINDO/3 BF3 HEAT OF FORMATION (MINDO/3) = -270.161, I.P.=12.35 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) B 0.0000000 0 0.000000 0 0.000000 0 0 0 0 1.3345 XX 1.3023343 1 0.000000 0 0.000000 0 1 0 0 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 F 1.3023343 0 90.000000 0 180.000000 0 1 2 3 -0.4448 F 1.3023343 0 90.000000 0 60.000000 0 1 2 3 -0.4448 F 1.3023343 0 90.000000 0 -60.000000 0 1 2 3 -0.4448 2 1 4 5 6 1SCF GRADIENTS PRECISE SYMMETRY BF3 HEAT OF FORMATION (MNDO) = -260.976, I.P.=16.22 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) B 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.5270 XX 1.3160242 1 0.000000 0 0.000000 0 1 0 0 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 F 1.3160242 0 90.000000 0 180.000000 0 1 2 3 -0.1757 F 1.3160242 0 90.000000 0 60.000000 0 1 2 3 -0.1757 F 1.3160242 0 90.000000 0 -60.000000 0 1 2 3 -0.1757 2 1 4 5 6 AM1 1SCF GRADIENTS PRECISE SYMMETRY BF3 HEAT OF FORMATION (AM1) = -272.147, I.P.=14.94 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) B 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4411 XX 1.3063979 1 0.000000 0 0.000000 0 1 0 0 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 F 1.3063979 0 90.000000 0 180.000000 0 1 2 3 -0.1470 F 1.3063979 0 90.000000 0 60.000000 0 1 2 3 -0.1470 F 1.3063979 0 90.000000 0 -60.000000 0 1 2 3 -0.1470 2 1 4 5 6 1SCF MINDO GRADIENTS PRECISE SYMMETRY METHANE HEAT OF FORMATION (MINDO/3) = -6.278, I.P.=13.30 TAKEN FROM "CORRECT" PROGRAM H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0096 C 1.1019593 1 0.000000 0 0.000000 0 1 0 0 0.0386 H 1.1019593 0 109.471221 0 0.000000 0 2 1 0 -0.0096 H 1.1019593 0 109.471221 0 -120.000000 0 2 1 3 -0.0096 H 1.1019593 0 109.471221 0 120.000000 0 2 1 3 -0.0096 2 1 3 4 5 1SCF GRADIENTS PRECISE SYMMETRY METHANE HEAT OF FORMATION (MNDO) = -11.947, I.P.=13.87 (DEWAR, M.J.S., THIEL, W., J.AM.CHEM.SOC. 99, 4907 1977.) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0176 C 1.1042316 1 0.000000 0 0.000000 0 1 0 0 0.0704 H 1.1042316 0 109.471221 0 0.000000 0 2 1 0 -0.0176 H 1.1042316 0 109.471221 0 -120.000000 0 2 1 3 -0.0176 H 1.1042316 0 109.471221 0 120.000000 0 2 1 3 -0.0176 2 1 3 4 5 1SCF GRADIENTS AM1 SYMMETRY METHANE HEAT OF FORMATION (AM1) = -8.777, I.P.= 13.31 (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0665 C 1.1116115 1 0.000000 0 0.000000 0 1 0 0 -0.2659 H 1.1116115 0 109.471221 0 0.000000 0 2 1 0 0.0665 H 1.1116115 0 109.471221 0 -120.000000 0 2 1 3 0.0665 H 1.1116115 0 109.471221 0 120.000000 0 2 1 3 0.0665 2 1 3 4 5 PM3 PRECISE SYMMETRY 1SCF GRADIENTS METHANE HEAT OF FORMATION (PM3) = -13.015, I.P.=13.64 (TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0276 C 1.0870010 1 0.000000 0 0.000000 0 1 0 0 -0.1104 H 1.0870010 0 109.471221 0 0.000000 0 2 1 0 0.0276 H 1.0870010 0 109.471221 0 -120.000000 0 2 1 3 0.0276 H 1.0870010 0 109.471221 0 120.000000 0 2 1 3 0.0276 2 1 3 4 5 1SCF GRADIENTS SYMMETRY PRECISE MINDO/3 AMMONIA HEAT OF FORMATION (MINDO/3) = -9.135, I.P.=10.07 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1669 XX 1.0312340 1 0.000000 0 0.000000 0 1 0 0 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 H 1.0312340 0 114.343228 1 180.000000 0 1 2 3 0.0556 H 1.0312340 0 114.343228 0 60.000000 0 1 2 3 0.0556 H 1.0312340 0 114.343228 0 -60.000000 0 1 2 3 0.0556 2 1 4 5 6 4 2 5 6 1SCF GRADIENTS SYMMETRY PRECISE AMMONIA HEAT OF FORMATION (MNDO) = -6.371, I.P.=11.19 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2268 XX 1.0073111 1 0.000000 0 0.000000 0 1 0 0 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 H 1.0073111 0 113.414743 1 180.000000 0 1 2 3 0.0756 H 1.0073111 0 113.414743 0 60.000000 0 1 2 3 0.0756 H 1.0073111 0 113.414743 0 -60.000000 0 1 2 3 0.0756 2 1 4 5 6 4 2 5 6 1SCF GRADIENTS AM1 SYMMETRY PRECISE AMMONIA HEAT OF FORMATION (AM1) = -7.283, I.P.=10.42 (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985) N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.3957 XX 0.9978448 1 0.000000 0 0.000000 0 1 0 0 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 H 0.9978448 0 109.855124 1 180.000000 0 1 2 3 0.1319 H 0.9978448 0 109.855124 0 60.000000 0 1 2 3 0.1319 H 0.9978448 0 109.855124 0 -60.000000 0 1 2 3 0.1319 2 1 4 5 6 4 2 5 6 1SCF GRADIENTS PM3 SYMMETRY PRECISE AMMONIA HEAT OF FORMATION (PM3) = -3.066, I.P.=9.6956 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0065 XX 0.9994640 1 0.000000 0 0.000000 0 1 0 0 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 H 0.9994640 0 110.865210 1 180.000000 0 1 2 3 -0.0022 H 0.9994640 0 110.865210 0 60.000000 0 1 2 3 -0.0022 H 0.9994640 0 110.865210 0 -60.000000 0 1 2 3 -0.0022 2 1 4 5 6 4 2 5 6 GRADIENTS SYMMETRY PRECISE 1SCF MINDO3 CO2 HEAT OF FORMATION (MINDO/3) = -95.733, I.P.=12.74 TAKEN FROM "CORRECT" PROGRAM O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.4758 C 1.1798152 1 0.000000 0 0.000000 0 1 0 0 0.9517 O 1.1798152 0 180.000000 0 180.000000 0 2 1 0 -0.4758 2 1 3 1SCF GRADIENTS SYMMETRY PRECISE CARBON DIOXIDE HEAT OF FORMATION (MNDO)= -75.079, I.P.=12.79 (DEWAR, M.J.S., THIEL, W., J.AM.CHEM.SOC. 99, 4907 1977.) O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2240 C 1.1862049 1 0.000000 0 0.000000 0 1 0 0 0.4480 O 1.1862049 0 180.000000 0 0.000000 0 2 1 0 -0.2240 2 1 3 1SCF GRADIENTS AM1 SYMMETRY PRECISE CARBON DIOXIDE HEAT OF FORMATION (AM1) = -79.829, I.P.=13.21 (DEWAR, M.J.S., ET.AL. J.AM.CHEM.SOC., 107 3902 1985) O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2057 C 1.1893594 1 0.000000 0 0.000000 0 1 0 0 0.4114 O 1.1893594 0 180.000000 0 0.000000 0 2 1 0 -0.2057 2 1 3 1SCF GRADIENTS PM3 SYMMETRY PRECISE CARBON DIOXIDE HEAT OF FORMATION (PM3) = -85.039, I.P.=12.735 TAKEN FROM 'CORRECT' PROGRAM [MOPAC 4.20]) O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2588 C 1.1806109 1 0.000000 0 0.000000 0 1 0 0 0.5177 O 1.1806109 0 180.000000 0 180.000000 0 2 1 0 -0.2588 2 1 3 GRADIENTS SYMMETRY MINDO/3 1SCF CF4 HEAT OF FORMATION (MINDO/3) = -223.856, I.P.=13.49 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.4330 C 1.3032006 1 0.000000 0 0.000000 0 1 0 0 1.7320 F 1.3032006 0 109.471000 0 0.000000 0 2 1 0 -0.4330 F 1.3032006 0 109.471000 0 -120.000000 0 2 1 3 -0.4330 F 1.3032006 0 109.471000 0 120.000000 0 2 1 3 -0.4330 2 1 3 4 5 1SCF GRADIENTS SYMMETRY CF4 HEAT OF FORMATION (MNDO) = -214.177, I.P.=16.81 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2039 C 1.3469465 1 0.000000 0 0.000000 0 1 0 0 0.8157 F 1.3469465 0 109.471000 0 0.000000 0 2 1 0 -0.2039 F 1.3469465 0 109.471000 0 -120.000000 0 2 1 3 -0.2039 F 1.3469465 0 109.471000 0 120.000000 0 2 1 3 -0.2039 2 1 3 4 5 1SCF GRADIENTS SYMMETRY AM1 CF4 HEAT OF FORMATION (AM1) = -225.709, I.P. = 15.32 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1442 C 1.3575716 1 0.000000 0 0.000000 0 1 0 0 0.5767 F 1.3575716 0 109.471000 0 0.000000 0 2 1 0 -0.1442 F 1.3575716 0 109.471000 0 -120.000000 0 2 1 3 -0.1442 F 1.3575716 0 109.471000 0 120.000000 0 2 1 3 -0.1442 2 1 3 4 5 1SCF GRADIENTS PM3 SYMMETRY CF4 HEAT OF FORMATION (PM3) = -225.091, I.P.=16.79 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) F 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1148 C 1.3367553 1 0.000000 0 0.000000 0 1 0 0 0.4592 F 1.3367553 0 109.471000 0 0.000000 0 2 1 0 -0.1148 F 1.3367553 0 109.471000 0 -120.000000 0 2 1 3 -0.1148 F 1.3367553 0 109.471000 0 120.000000 0 2 1 3 -0.1148 2 1 3 4 5 1SCF GRADIENTS PM3 SYMMETRY MgF2 HEAT OF FORMATION (PM3) = -160.680 I.P.=13.889 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.0]) F 0.0000000 0 23.000000 0 0.000000 0 0 0 0 -0.3525 Mg 1.7623532 1 0.000000 0 0.000000 0 1 0 0 0.7051 F 1.7623532 0 110.177698 1 180.000000 0 2 1 0 -0.3525 2 1 3 1SCF GRADIENTS PRECISE ALUMINUM FLUORIDE HEAT OF FORM'N (MNDO)= -83.560, I.P.=8.62 (DAVIS, ET.AL. J. COMP. CHEM. 4 443, 1981.) Al 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4020 F 1.5602339 1 0.000000 0 0.000000 0 1 0 0 -0.4020 1SCF GRADIENTS PRECISE AM1 ALUMINUM FLUORIDE HEAT OF FORM'N (AM1) = -77.868 I.P.=8.90 DEWAR AND HOLDER, ORGANOMETALLICS, 9, 508-511 (1990) Al 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3295 F 1.5580834 1 0.000000 0 0.000000 0 1 0 0 -0.3295 1SCF GRADIENTS PM3 PRECISE ALUMINUM FLUORIDE HEAT OF FORM'N (PM3) = -50.129 I.P.=9.29 (TAKEN FROM MOPAC 4.20) Al 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2164 F 1.6521053 1 0.000000 0 0.000000 0 1 0 0 -0.2164 GRADIENTS PRECISE MINDO/3 1SCF SIH HEAT OF FORMATION (MINDO/3)= 82.879, I.P.=7.44 FROM "CORRECT" PROGRAM Si 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1421 H 1.5053410 1 0.000000 0 0.000000 0 1 0 0 -0.1421 1SCF GRADIENTS PRECISE SIH HEAT OF FORMATION (MNDO)= 90.219, I.P.=5.97 ORGANOMETALLICS 5 375 (1986) Si 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4169 H 1.3743513 1 0.000000 0 0.000000 0 1 0 0 -0.4169 AM1 PRECISE 1SCF GRADIENTS SiH HEAT OF FORMATION SHOULD BE 89.818 KCAL (TAKEN FROM "CORRECT" PROGRAM) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2794 Si 1.4536433 1 0.000000 0 0.000000 0 1 0 0 -0.7206 1SCF GRADIENTS PM3 PRECISE SIH HEAT OF FORMATION (PM3) = 94.571, I.P.=7.07 (TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) Si 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2514 H 1.5050665 1 0.000000 0 0.000000 0 1 0 0 -0.2514 GRADIENTS PRECISE SYMMETRY MINDO/3 1SCF PF3 HEAT OF FORMATION (MINDO/3) = 2.522, I.P.=9.843 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0964 XX 1.4175870 1 0.000000 0 0.000000 0 1 0 0 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 H 1.4175870 0 62.357890 1 180.000000 0 1 2 3 0.0321 H 1.4175870 0 62.357890 0 60.000000 0 1 2 3 0.0321 H 1.4175870 0 62.357890 0 -60.000000 0 1 2 3 0.0321 2 1 4 5 6 4 2 5 6 GRADIENTS PRECISE SYMMETRY 1SCF PH3 HEAT OF FORMATION (MNDO) = +3.936 I.P.=11.34 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2680 XX 1.3397630 1 0.000000 0 0.000000 0 1 0 0 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 H 1.3397630 0 59.171866 1 180.000000 0 1 2 3 -0.0893 H 1.3397630 0 59.171866 0 60.000000 0 1 2 3 -0.0893 H 1.3397630 0 59.171866 0 -60.000000 0 1 2 3 -0.0893 2 1 4 5 6 4 2 5 6 AM1 GRADIENTS PRECISE SYMMETRY 1SCF AM1 HEAT OF FORMATION (AM1) = +10.196 I.P.=10.42 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0396 XX 1.3632745 1 0.000000 0 0.000000 0 1 0 0 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 H 1.3632745 0 59.450121 1 180.000000 0 1 2 3 0.0132 H 1.3632745 0 59.450121 0 60.000000 0 1 2 3 0.0132 H 1.3632745 0 59.450121 0 -60.000000 0 1 2 3 0.0132 2 1 4 5 6 4 2 5 6 GRADIENTS PM3 PRECISE SYMMETRY 1SCF PH3 HEAT OF FORMATION (PM3) = +0.223 I.P.=8.674 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) P 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4898 XX 1.3238810 1 0.000000 0 0.000000 0 1 0 0 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 H 1.3238810 0 59.922627 1 180.000000 0 1 2 3 -0.1633 H 1.3238810 0 59.922627 0 60.000000 0 1 2 3 -0.1633 H 1.3238810 0 59.922627 0 -60.000000 0 1 2 3 -0.1633 2 1 4 5 6 4 2 5 6 GRADIENTS 1SCF MINDO SYMMETRY H2S HEAT OF FORMATION (MINDO/3) = -2.584 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1383 S 1.3369590 1 0.000000 0 0.000000 0 1 0 0 -0.2767 H 1.3369590 0 99.619050 1 0.000000 0 2 1 0 0.1383 2 1 3 GRADIENTS SYMMETRY 1SCF H2S HEAT OF FORMATION (MNDO) = 3.831 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0338 S 1.2992680 1 0.000000 0 0.000000 0 1 0 0 0.0676 H 1.2992680 0 98.034913 1 0.000000 0 2 1 0 -0.0338 2 1 3 1SCF GRADIENTS SYMMETRY AM1 H2S HEAT OF FORMATION (AM1) = 1.206 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0483 S 1.3225899 1 0.000000 0 0.000000 0 1 0 0 -0.0967 H 1.3225899 0 95.503378 1 0.000000 0 2 1 0 0.0483 2 1 3 1SCF GRADIENTS PM3 SYMMETRY H2S HEAT OF FORMATION (PM3) = -0.913 I.P.=9.628 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0161 S 1.2903390 1 0.000000 0 0.000000 0 1 0 0 0.0323 H 1.2903390 0 93.513427 1 0.000000 0 2 1 0 -0.0161 2 1 3 1SCF MINDO/3 GRADIENTS PRECISE HCl HEAT OF FORMATION (MINDO/3)=-21.057, I.P.=12.11 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2248 Cl 1.2298671 1 0.000000 0 0.000000 0 1 0 0 -0.2248 1SCF GRADIENTS PRECISE HCl HEAT OF FORMATION (MNDO)=-15.259, I.P.=13.00 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1829 Cl 1.3481939 1 0.000000 0 0.000000 0 1 0 0 -0.1829 1SCF GRADIENTS AM1 PRECISE HCl HEAT OF FORMATION (AM1)= -24.608, I.P.= 12.33 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1681 Cl 1.2835617 1 0.000000 0 0.000000 0 1 0 0 -0.1681 1SCF GRADIENTS PM3 PRECISE HCl HEAT OF FORMATION (PM3) = -20.465, I.P.=11.06 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0970 Cl 1.2675466 1 0.000000 0 0.000000 0 1 0 0 -0.0970 1SCF MNDO GRADIENTS PRECISE Dimethylzinc HEAT OF FORMATION (MNDO) = 19.876, I.P.=10.542 Zn 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3698 C 1.8839020 1 0.000000 0 0.000000 0 1 0 0 -0.1531 C 1.8839020 1 180.000000 1 0.000000 0 1 2 0 -0.1531 H 1.1105540 1 111.319038 1 0.000000 1 2 1 3 -0.0106 H 1.1105540 1 111.319038 1 120.000000 1 3 1 4 -0.0106 H 1.1105540 1 111.319038 1 120.000000 1 2 1 4 -0.0106 H 1.1105540 1 111.319038 1 -120.000000 1 2 1 4 -0.0106 H 1.1105540 1 111.319038 1 -120.000000 1 3 1 4 -0.0106 H 1.1105540 1 111.319038 1 0.000000 1 3 1 4 -0.0106 SYMMETRY 1SCF AM1 GRADIENTS PRECISE Dimethylzinc HEAT OF FORMATION (AM1) = 19.842, I.P.=9.738 Zn 0.0000000 0 12.000000 0 0.000000 0 0 0 0 0.5041 C 1.8991284 1 0.000000 0 0.000000 0 1 0 0 -0.5090 C 1.8991284 0 180.000000 0 0.000000 0 1 2 0 -0.5090 H 1.1144983 1 109.222291 1 0.000000 0 2 1 3 0.0857 H 1.1144983 0 109.222291 0 120.000000 0 3 1 4 0.0857 H 1.1144983 0 109.222291 0 120.000000 0 2 1 4 0.0857 H 1.1144983 0 109.222291 0 -120.000000 0 2 1 4 0.0857 H 1.1144983 0 109.222291 0 -120.000000 0 3 1 4 0.0857 H 1.1144983 0 109.222291 0 120.000000 0 3 1 8 0.0857 2 1 3 4 1 5 6 7 8 9 4 2 5 6 7 8 9 PM3 1SCF GRADIENTS SYMMETRY Zn(Me)2 HEAT OF FORMATION (PM3) = 8.208 I.P.=10.282 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.0]) Zn 0.0000000 0 12.000000 0 0.000000 0 0 0 0 0.2462 C 1.9374110 1 0.000000 0 0.000000 0 1 0 0 -0.3101 C 1.9374110 0 180.000000 0 180.000000 0 1 2 0 -0.3101 H 1.0952406 1 109.381903 1 -169.819541 1 2 1 3 0.0623 H 1.0952371 1 109.382653 1 -69.910708 1 3 1 4 0.0623 H 1.0952339 1 109.382574 1 120.001583 1 2 1 4 0.0623 H 1.0952386 1 109.378431 1 -119.997715 1 2 1 4 0.0623 H 1.0952380 1 109.379670 1 170.090429 1 3 1 4 0.0623 H 1.0952414 1 109.380883 1 -119.997445 1 3 1 8 0.0623 2 1 3 1SCF GRADIENTS PM3 SYMMETRY GaCl3 HEAT OF FORMATION (PM3) = -79.665 I.P.=11.918 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.0]) Cl 0.0000000 0 27.000000 0 0.000000 0 0 0 0 -0.3498 Ga 1.8938618 1 0.000000 0 0.000000 0 1 0 0 1.0494 Cl 1.8938618 0 119.999625 1 0.000000 0 2 1 0 -0.3498 Cl 1.8938618 0 119.999625 0 -179.999724 1 2 1 3 -0.3498 2 1 3 4 3 2 4 1SCF GRADIENTS PRECISE GERMANIUM FLUORIDE HEAT OF FORM'N (MNDO)=-16.389, I.P.=6.00 Ge 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.5274 F 1.7038791 1 0.000000 0 0.000000 0 1 0 0 -0.5274 1SCF AM1 GRADIENTS PRECISE GERMANIUM FLUORIDE HEAT OF FORM'N (AM1)= -19.735, I.P.=7.196 Ge 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4169 F 1.6567951 1 0.000000 0 0.000000 0 1 0 0 -0.4169 1SCF PM3 GRADIENTS PRECISE GERMANIUM FLUORIDE HEAT OF FORM'N (PM3)= -3.332, I.P.=10.856 Ge 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2057 F 1.7110624 1 0.000000 0 0.000000 0 1 0 0 -0.2057 1SCF GRADIENTS PM3 SYMMETRY AsH3 HEAT OF FORMATION (PM3) = 12.682 I.P.=9.909 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) H 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.1230 As 1.5202769 1 0.000000 0 0.000000 0 1 0 0 0.3691 H 1.5202769 0 94.228408 1 0.000000 0 2 1 0 -0.1230 H 1.5202769 0 94.228408 0 94.565278 1 2 1 3 -0.1230 2 1 3 4 3 2 4 1SCF GRADIENTS PM3 SYMMETRY SeCl2 HEAT OF FORMATION (PM3) = -38.011 I.P.=9.548 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.0491 Se 2.1637888 1 0.000000 0 0.000000 0 1 0 0 0.0982 Cl 2.1637888 0 99.674382 1 0.000000 0 2 1 0 -0.0491 2 1 3 1SCF GRADIENTS PRECISE HBr HEAT OF FORMATION (MNDO)=3.642, I.P. = 12.10 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1082 Br 1.4396202 1 0.000000 0 0.000000 0 1 0 0 -0.1082 1SCF GRADIENTS AM1 PRECISE HBr HEAT OF FORMATION (AM1)= -10.502, I.P.=11.46 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0871 Br 1.4210939 1 0.000000 0 0.000000 0 1 0 0 -0.0871 1SCF GRADIENTS PM3 PRECISE HBr HEAT OF FORMATION (PM3) = 5.312 I.P.=12.13 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 4.20]) H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1235 Br 1.4707126 1 0.000000 0 0.000000 0 1 0 0 -0.1235 1SCF GRADIENTS PM3 SYMMETRY CdCl2 HEAT OF FORMATION (PM3) =-48.586 I.P.=11.297 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.6788 Cd 2.2252540 1 0.000000 0 0.000000 0 1 0 0 1.3576 Cl 2.2252540 0 179.999507 1 0.000000 0 2 1 0 -0.6788 2 1 3 1SCF GRADIENTS PM3 SYMMETRY InCl3 HEAT OF FORMATION (PM3) = -72.782 I.P.=10.836 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) Cl 0.0000000 0 27.000000 0 0.000000 0 0 0 0 -0.0100 In 2.2812226 1 0.000000 0 0.000000 0 1 0 0 0.0301 Cl 2.2812226 0 120.000568 1 0.000000 0 2 1 0 -0.0100 Cl 2.2812226 0 120.000568 0 179.999620 1 2 1 3 -0.0100 2 1 3 4 3 2 4 1SCF GRADIENTS PRECISE SNF HEAT OF FORMATION (MNDO)= -20.423, I.P.= 7.06 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) Sn 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4676 F 1.8630613 1 0.000000 0 0.000000 0 1 0 0 -0.4676 1SCF PM3 GRADIENTS PRECISE SNF HEAT OF FORMATION (PM3)= -17.474, I.P.= 7.28 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) Sn 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3758 F 1.9277109 1 0.000000 0 0.000000 0 1 0 0 -0.3758 1SCF GRADIENTS PM3 SYMMETRY SbCl3 HEAT OF FORMATION (PM3) = -72.438 I.P.=11.006 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) Cl 0.0000000 0 27.000000 0 0.000000 0 0 0 0 -0.2999 Sb 2.3202383 1 0.000000 0 0.000000 0 1 0 0 0.8998 Cl 2.3202383 0 97.025723 1 0.000000 0 2 1 0 -0.2999 Cl 2.3202383 0 97.025723 0 -98.004356 1 2 1 3 -0.2999 2 1 3 4 3 2 4 1SCF GRADIENTS PM3 SYMMETRY TeH2 HEAT OF FORMATION (PM3) = 23.766 I.P.=8.804 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) H 0.0000000 0 15.000000 0 0.000000 0 0 0 0 -0.0634 Te 1.6752840 1 0.000000 0 0.000000 0 1 0 0 0.1268 H 1.6752840 0 88.308549 1 180.000000 0 2 1 0 -0.0634 2 1 3 1SCF GRADIENTS PRECISE ICL HEAT OF FORMATION (MNDO)= -6.700, I.P.=11.58 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) I 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.2147 Cl 2.2623801 1 0.000000 0 0.000000 0 1 0 0 -0.2147 AM1 PRECISE GRADIENTS 1SCF ICL HEAT OF FORMATION (AM1) = -4.600, I.P.=11.08 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) I 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1738 Cl 2.2184513 1 0.000000 0 0.000000 0 1 0 0 -0.1738 PM3 PRECISE 1SCF GRADIENTS ICL HEAT OF FORMATION (PM3) = 10.779, I.P.=9.74 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 5.00]) I 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0116 Cl 2.1916378 1 0.000000 0 0.000000 0 1 0 0 -0.0116 1SCF GRADIENTS HgCl2 HEAT OF FORMATION (MND0)= -36.932 I.P.=12.599 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3154 Hg 2.2674477 1 0.000000 0 0.000000 0 1 0 0 0.6307 Cl 2.2674477 1 179.998898 1 180.000000 0 2 1 0 -0.3154 1SCF GRADIENTS AM1 HgCl2 HEAT OF FORMATION (AM1)= -44.833 I.P.=11.929 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3226 Hg 2.2388527 1 0.000000 0 0.000000 0 1 0 0 0.6452 Cl 2.2388527 1 179.997918 1 180.000000 0 2 1 0 -0.3226 1SCF GRADIENTS PM3 HgCl2 HEAT OF FORMATION (PM3) = -32.655 I.P.=10.775 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3439 Hg 2.2446750 1 0.000000 0 0.000000 0 1 0 0 0.6878 Cl 2.2446761 1 179.990824 1 0.000000 0 2 1 0 -0.3439 PRECISE 1SCF GRADIENTS PBF HEAT OF FORMATION (MNDO)= -22.575, I.P.= 7.45 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) Pb 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.4818 F 1.9952996 1 0.000000 0 0.000000 0 1 0 0 -0.4818 PRECISE PM3 1SCF GRADIENTS PBF HEAT OF FORMATION (PM3)= -20.958, I.P.= 7.36 (H.O.F. TAKEN FROM "CORRECT" PROGRAM) Pb 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.3959 F 2.0276037 1 0.000000 0 0.000000 0 1 0 0 -0.3959 1SCF GRADIENTS PM3 SYMMETRY BiCl3 HEAT OF FORMATION (PM3) =-42.615 I.P.=10.551 (H.O.F. TAKEN FROM "CORRECT" PROGRAM [MOPAC 6.00]) Cl 0.0000000 0 12.000000 0 0.000000 0 0 0 0 -0.3177 Bi 2.4194239 1 0.000000 0 0.000000 0 1 0 0 0.9530 Cl 2.4194239 0 99.935484 1 0.000000 0 2 1 0 -0.3177 Cl 2.4194239 0 99.935484 0 -102.035208 1 2 1 3 -0.3177 2 1 3 4 3 2 4