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|
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
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