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FM Towns: Free Software Collection 4
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FM Towns Free Software Collection 4 - Disc 1.iso
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thymine.arc
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1991-10-18
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2KB
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53 lines
SUMMARY OF AM1 CALCULATION
VERSION 5.01
C5 H6 N2 O2
91- 4-14
THYMINE
GRADIENT TEST NOT PASSED, BUT FURTHER WORK NOT JUSTIFIED
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -61.014858 KCAL
ELECTRONIC ENERGY = -7275.056990 EV
CORE-CORE REPULSION = 5497.366084 EV
DIPOLE = 4.23717 DEBYE
NO. OF FILLED LEVELS = 24
IONIZATION POTENTIAL = 9.609070 EV
MOLECULAR WEIGHT = 126.115
SCF CALCULATIONS = 146
COMPUTATION TIME = 1 HOURS 29 MINUTES AND 22.080 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 OUTMO MMOK VECTORS PRECISE BONDS T=100M
THYMINE
N .000000 0 .000000 0 .000000 0 0 0 0 -.3143
C 1.379401 1 .000000 0 .000000 0 1 0 0 .0350
C 1.364068 1 122.234820 1 .000000 0 2 1 0 -.2296
H .993954 1 121.645687 1 179.979321 1 1 2 3 .2682
C 1.412662 1 120.824184 1 -.007317 1 1 2 3 .3930
H 1.106343 1 115.703009 1 180.007010 1 2 1 3 .1632
C 1.475927 1 122.309359 1 179.940311 1 3 2 1 -.1610
C 1.476348 1 119.528777 1 -.006738 1 3 2 1 .3560
N 1.401419 1 118.008102 1 .007747 1 5 1 2 -.3635
O 1.249172 1 120.097242 1 180.007993 1 5 1 2 -.3625
H 1.119630 1 110.478229 1 178.808554 1 7 3 2 .1158
H 1.118756 1 110.572370 1 58.752103 1 7 3 2 .0818
H 1.118852 1 110.537673 1 -61.210124 1 7 3 2 .0822
O 1.242024 1 125.139421 1 180.029862 1 8 3 2 -.3323
H .997438 1 117.297232 1 179.991999 1 9 5 1 .2678
0 .000000 0 .000000 0 .000000 0 0 0 0