SYMMETRY 1SCF GRADIENTS Formaldehyde, for Demonstration Purposes HEAT OF FORMATION SHOULD BE -32.8819 KCAL O 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2902 C 1.2164870 1 0.000000 0 0.000000 0 1 0 0 0.2921 H 1.1061273 1 123.510934 1 0.000000 0 2 1 0 -0.0010 H 1.1061273 0 123.510934 0 -179.999994 0 2 1 3 -0.0010 3 1 4 3 2 4 1SCF T=25M GRADIENTS PULAY PRECISE DOUBLET RHF ETHYL RADICAL CALCULATED HEAT OF FORMATION SHOULD BE = 12.824 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1384 C 1.4791477 1 0.000000 0 0.000000 0 1 0 0 0.0558 H 1.1093748 1 111.309966 1 0.000000 0 2 1 0 -0.0023 H 1.1094442 1 111.719813 1 120.266333 1 2 1 3 -0.0035 H 1.1096173 1 110.109742 1 -119.815906 1 2 1 3 0.0005 H 1.0819233 1 121.212473 1 38.132703 1 1 2 3 0.0437 H 1.0817007 1 121.505329 1 -142.585074 1 1 2 3 0.0443 1SCF PRECISE GRADIENTS PULAY BIRADICAL SYMMETRY BIRADICAL FORM OF ETHYLENE CALCULATED HEAT OF FORMATION SHOULD BE = 45.146 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003 C 1.4411597 1 0.000000 0 0.000000 0 1 0 0 -0.1003 H 1.0815188 1 120.939334 1 0.000000 0 2 1 0 0.0501 H 1.0815188 0 120.939334 0 180.000000 0 2 1 3 0.0501 H 1.0815188 0 120.939334 0 90.000000 0 1 2 3 0.0501 H 1.0815188 0 120.939334 0 -90.000000 0 1 2 3 0.0501 3 1 4 5 6 3 2 4 5 6 MECI DEBUG 1SCF PULAY EXCITED SYMMETRY EXCITED SINGLET STATE OF D2D ETHYLENE CALCULATED HEAT OF FORMATION SHOULD BE = 106.651 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0931 C 1.3297665 1 0.000000 0 0.000000 0 1 0 0 -0.0920 H 1.1003051 1 125.388161 1 0.000000 0 2 1 0 0.0462 H 1.1003051 0 125.388161 0 180.000000 0 2 1 3 0.0462 H 1.1003051 0 125.388161 0 90.000000 0 1 2 3 0.0463 H 1.1003051 0 125.388161 0 -90.000000 0 1 2 3 0.0463 3 1 4 5 6 3 2 4 5 6 GRADIENTS PULAY TRIPLET SYMMETRY NOANCI SCFCRT=1.D-9 1SCF RHF TRIPLET FORM OF D2D ETHYLENE CALCULATED HEAT OF FORMATION SHOULD BE = 45.136 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003 C 1.4414372 1 0.000000 0 0.000000 0 1 0 0 -0.1003 H 1.0819773 1 120.961344 1 0.000000 0 2 1 0 0.0501 H 1.0819773 0 120.961344 0 180.000000 0 2 1 3 0.0501 H 1.0819773 0 120.961344 0 90.000000 0 1 2 3 0.0501 H 1.0819773 0 120.961344 0 -90.000000 0 1 2 3 0.0501 3 1 4 5 6 3 2 4 5 6 1SCF GRADIENTS PULAY UHF SYMMETRY UHF SINGLET FORM OF D2D ETHYLENE CALCULATED HEAT OF FORMATION SHOULD BE = 39.724 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0984 C 1.4336926 1 0.000000 0 0.000000 0 1 0 0 -0.0984 H 1.0845074 1 121.394373 1 0.000000 0 2 1 0 0.0492 H 1.0845074 0 121.394373 0 180.000000 0 2 1 3 0.0492 H 1.0845074 0 121.394373 0 90.000000 0 1 2 3 0.0492 H 1.0845074 0 121.394373 0 -90.000000 0 1 2 3 0.0492 3 1 4 5 6 3 2 4 5 6 1SCF GRADIENTS UHF HYPERFINE UHF DOUBLET CALCULATION OF ETHYL RADICAL CALCULATED HEAT OF FORMATION SHOULD BE = 10.546 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1337 C 1.4757902 1 0.000000 0 0.000000 0 1 0 0 0.0516 H 1.1108691 1 111.273246 1 0.000000 0 2 1 0 -0.0017 H 1.1095905 1 111.932278 1 120.651973 1 2 1 3 -0.0035 H 1.1123214 1 110.544048 1 -119.359340 1 2 1 3 -0.0001 H 1.0826801 1 121.170463 1 44.960564 1 1 2 3 0.0432 H 1.0822837 1 121.670325 1 -135.692653 1 1 2 3 0.0442 1SCF GRADIENTS TRIPLET PULAY UHF SYMMETRY UHF TRIPLET FORM OF D2D ETHYLENE CALCULATED HEAT OF FORMATION SHOULD BE = 41.668 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1000 C 1.4365573 1 0.000000 0 0.000000 0 1 0 0 -0.1000 H 1.0835106 1 121.240393 1 0.000000 0 2 1 0 0.0500 H 1.0835106 0 121.240393 0 180.000000 0 2 1 3 0.0500 H 1.0835106 0 121.240393 0 90.000000 0 1 2 3 0.0500 H 1.0835106 0 121.240393 0 -90.000000 0 1 2 3 0.0500 3 1 4 5 6 3 2 4 5 6 GRADIENTS MINDO3 PULAY SYMMETRY 1SCF PRECISE MINDO/3 CALCULATION OF FORMALDEHYDE CALCULATED HEAT OF FORMATION SHOULD BE = -25.561 XX 0.0000000 0 0.000000 0 0.000000 0 0 0 0 H 1.0000000 0 0.000000 0 0.000000 0 1 0 0 -0.1091 C 1.1230407 1 180.000000 0 0.000000 0 2 1 0 0.6433 H 1.1230407 0 106.817852 1 180.000000 0 3 2 1 -0.1091 O 1.1813937 1 126.591058 1 180.000000 0 3 2 4 -0.4250 XX 0.9800000 1 118.854084 1 180.000000 0 3 2 4 3 1 4 GRADIENTS MINDO3 PULAY PRECISE 1SCF MINDO/3 RHF CALCULATION OF ETHYL RADICAL CALCULATED HEAT OF FORMATION SHOULD BE = 21.786 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0871 C 1.4429517 1 0.000000 0 0.000000 0 1 0 0 0.1261 H 1.1104804 1 113.153612 1 0.000000 0 2 1 0 -0.0264 H 1.1109080 0 113.519501 0 120.856920 1 2 1 3 -0.0270 H 1.1123210 0 111.597420 0 -119.423264 0 2 1 3 -0.0264 H 1.0964460 0 122.469931 0 41.801964 0 1 2 3 0.0204 H 1.0964210 0 122.612868 0 -156.436885 0 1 2 3 0.0204 MMOK 1SCF GRADIENTS Formamide HEAT OF FORMATION SHOULD BE -39.381 KCAL H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.1889 N 0.9944977 1 0.000000 0 0.000000 0 1 0 0 -0.4301 H 0.9922729 1 115.682068 1 0.000000 0 2 1 0 0.1797 C 1.3889243 1 123.068510 1 -179.949693 1 2 1 3 0.3754 O 1.2269743 1 120.917841 1 -0.024668 1 4 2 1 -0.3704 H 1.1081569 1 114.505142 1 179.980350 1 4 2 1 0.0565 NOMM 1SCF GRADIENTS PM3 Formamide HEAT OF FORMATION SHOULD BE -41.823857 KCAL H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0600 N 0.9963059 1 0.000000 0 0.000000 0 1 0 0 -0.0312 H 0.9941621 1 113.012144 1 0.000000 0 2 1 0 0.0462 C 1.4128878 1 116.558032 1 135.656202 1 2 1 3 0.2141 O 1.2165264 1 118.501522 1 16.961282 1 4 2 1 -0.3693 H 1.1020440 1 117.785337 1 -167.664143 1 4 2 1 0.0803 1SCF GRADIENTS OPEN(1,1) SYMMETRY ESR DEPVAR=1.0 Methyl radical HEAT OF FORMATION SHOULD BE = 25.796 KCAL C 0.0000000 0 28.000000 0 0.000000 0 0 0 0 -0.0901 XX 1.0778455 1 0.000000 0 0.000000 0 1 0 0 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 H 1.0778455 0 90.003666 1 180.000000 0 1 2 3 0.0300 H 1.0778455 0 90.003666 0 60.000000 0 1 2 3 0.0300 H 1.0778455 0 90.003666 0 -60.000000 0 1 2 3 0.0300 2 1 4 5 2 18 6 4 2 5 6 SYMMETRY C.I.=(4,3) MICROS=16 1SCF GRADIENTS HEAT OF FORMATION SHOULD BE -6.830 N 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.2288 XX 1.0076190 1 0.000000 0 0.000000 0 1 0 0 XX 1.0000000 0 120.000000 0 0.000000 0 2 1 0 H 1.0076190 0 113.280330 1 180.000000 0 1 2 3 0.0763 H 1.0076190 0 113.280330 0 60.000000 0 1 2 3 0.0763 H 1.0076190 0 113.280330 0 -60.000000 0 1 2 3 0.0763 2 1 4 5 6 4 2 5 6 MICROS 11101110 11101101 11101011 11100111 11011110 11011101 11011011 11010111 10111110 10111101 10111011 10110111 01111110 01111101 01111011 01110111 OPEN(2,2) MECI PRECISE GRADIENTS ROOT=2 SINGLET SYMMETRY T=25M 1SCF BIRADICAL FORM OF ETHYLENE HEAT OF FORMATION SHOULD BE = 106.651 KCAL C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0925 C 1.3297679 1 0.000000 0 0.000000 0 1 0 0 -0.0925 H 1.1003061 1 125.388703 1 0.000000 0 2 1 0 0.0463 H 1.1003061 0 125.388703 0 -179.998172 1 2 1 3 0.0463 H 1.1003061 0 125.388703 0 89.999422 0 1 2 3 0.0463 H 1.1003061 0 125.388703 0 -90.000682 0 1 2 3 0.0463 3 1 4 5 6 3 2 4 5 6 SCFCRT=1.D-9 PRECISE GRADIENTS + OPEN(2,2) TRIPLET SYMMETRY T=25M DEBUG 1SCF LARGE DEBUG MECI BIRADICAL FORM OF ETHYLENE CALCULATED HEAT OF FORMATION SHOULD BE = 45.1355 C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.1003 C 1.4411244 1 0.000000 0 0.000000 0 1 0 0 -0.1003 H 1.0814687 1 120.931175 1 0.000000 0 2 1 0 0.0502 H 1.0814687 0 120.931175 0 180.000000 0 2 1 3 0.0502 H 1.0814687 0 120.931175 0 90.000000 0 1 2 3 0.0502 H 1.0814687 0 120.931175 0 -90.000000 0 1 2 3 0.0502 3 1 4 5 6 3 2 4 5 6