"Electromers" of Tetramethylenethane Radical Cation and their Nonexistence in the Octamethyl Derivative: Interplay of Experiment and Theory. by Beat Müller, Thomas Bally, Fabian Gerson, Armin de Meijere, and Malte von Seebach. ********************** SUPPORTING INFORMATION ********************** Geometries and Energies of all compounds mentioned in the paper A. PARENT COMPOUND ------------------------------------------------------- dcp neutral (1a) E(RB+HF-LYP)= -233.336116777 nuclear repulsion energy 208.2555294111 Zero-point correction= 0.119458 Thermal correction to Energy= 0.125525 Thermal correction to Enthalpy= 0.126469 Thermal correction to Gibbs Free Energy= 0.090764 6 0.000000 0.000000 0.655728 6 0.000000 0.000000 -0.655728 6 0.000000 0.769537 1.909887 6 0.000000 -0.769537 1.909887 6 0.000000 0.769537 -1.909887 6 0.000000 -0.769537 -1.909887 1 -0.912440 1.279643 2.217025 1 0.912419 1.279657 2.217049 1 -0.912440 1.279643 -2.217025 1 0.912419 1.279657 -2.217049 1 -0.912419 -1.279657 2.217049 1 0.912440 -1.279643 2.217025 1 -0.912419 -1.279657 -2.217049 1 0.912440 -1.279643 -2.217025 Different states of radical cation at neutral geom. State=2-AG\HF=-232.9659934 State=2-B1G\HF=-232.9965355 State=2-B2G\HF=-232.7944211 State=2-B3G\HF=-232.8918971 State=2-AU\HF=-232.8929188 State=2-B1U\HF=-233.0125036 State=2-B2U\HF=-232.8957665 State=2-B3U\HF=-232.9356226 ------------------------------------------------------- 2. dcp radical cation (1a+.), 2B1g (sigma) state(in D2h) E(UB+HF-LYP) = -233.022591077 6 0.631685 0.000000 0.000000 6 -0.631685 0.000000 0.000000 6 2.000791 0.733740 0.000000 6 2.000791 -0.733740 0.000000 6 -2.000791 0.733740 0.000000 6 -2.000791 -0.733740 0.000000 1 2.192613 1.270999 0.927075 1 2.192613 1.270999 -0.927075 1 -2.192613 1.270999 0.927075 1 -2.192613 1.270999 -0.927075 1 2.192613 -1.270999 0.927075 1 2.192613 -1.270999 -0.927075 1 -2.192613 -1.270999 0.927075 Energy of 2B1u (pi) state at this geometry: State=2-B1U\HF=-232.979935 ----------------------------------------------------- 3. dcp radical cation (1a+.), 2B1u (pi) state (in D2h) E(UB+HF-LYP) = -233.020808585 6 0.696222 0.000000 0.000000 6 -0.696222 0.000000 0.000000 6 1.925437 0.769885 0.000000 6 1.925437 -0.769885 0.000000 6 -1.925437 0.769885 0.000000 6 -1.925437 -0.769885 0.000000 1 2.196839 1.303635 0.913174 1 2.196839 1.303635 -0.913174 1 -2.196839 1.303635 0.913174 1 -2.196839 1.303635 -0.913174 1 2.196839 -1.303635 0.913174 1 2.196839 -1.303635 -0.913174 1 -2.196839 -1.303635 0.913174 1 -2.196839 -1.303635 -0.913174 1 -2.192613 -1.270999 -0.927075 Energy of 2B1u (sigma) state at this geometry: State=2-B1G\HF=-232.9791945 ------------------------------------------------------- 4. dcp radical cation (1a+.) in D2 symmetry E(UB+HF-LYP) = -233.033059668 (2B3) nuclear repulsion energy 207.3913401564 Zero-point correction= 0.116781 Thermal correction to Energy= 0.123274 Thermal correction to Enthalpy= 0.124218 Thermal correction to Gibbs Free Energy= 0.087617 6 0.000000 0.000000 0.658209 6 0.000000 0.000000 -0.658209 6 0.239625 0.710201 1.953556 6 -0.239625 -0.710201 1.953556 6 -0.239625 0.710201 -1.953556 6 0.239625 -0.710201 -1.953556 1 -0.467594 1.511550 2.175537 1 1.278095 0.928436 2.195222 1 -1.278095 0.928436 -2.195222 1 0.467594 1.511550 -2.175537 1 -1.278095 -0.928436 2.195222 1 0.467594 -1.511550 2.175537 1 -0.467594 -1.511550 -2.175537 1 1.278095 -0.928436 -2.195222 Energies of other radical ion states at this geometry: State=2-A\HF=-232.6826689 State=2-B1\HF=-232.69271 State=2-B2\HF=-232.9001591 ------------------------------------------------------- 5. Transition state for opening of 1st ring in 1a+. E(UB+HF-LYP) = -233.019440660 nuclear repulsion energy 206.9222395573 Zero-point correction= 0.115837 Thermal correction to Energy= 0.122236 Thermal correction to Enthalpy= 0.123180 Thermal correction to Gibbs Free Energy= 0.085335 6 -0.826930 0.000028 -0.150298 6 0.563394 -0.006159 -0.032200 6 1.799327 -0.777554 -0.006558 6 1.802994 0.761472 0.008379 1 2.110802 -1.292716 -0.915642 1 2.073590 -1.299146 0.911079 1 2.117908 1.291370 -0.890818 1 2.079389 1.263852 0.935969 6 -1.712308 -1.091762 0.042406 6 -1.663712 1.109070 0.034702 1 -1.421608 -1.936407 0.664988 1 -2.718226 -1.092238 -0.366350 1 -1.326848 1.978207 0.599653 1 -2.691596 1.116511 -0.317470 Low frequencies ‹- -389.4524 -2.2915 0.0004 0.0007 0.0009 3.2135 17.3717 ------------------------------------------------------- 6. dcp radical cation, one ring opened (3a+., 2A2) nuclear repulsion energy 207.7805407044 E(UB+HF-LYP) = -233.041707964 Zero-point correction= 0.115388 Thermal correction to Energy= 0.122367 Thermal correction to Enthalpy= 0.123312 Thermal correction to Gibbs Free Energy= 0.085154 6 0.000000 0.000000 0.917842 6 0.000000 0.000000 -0.487888 6 0.000000 0.768474 -1.715036 6 0.000000 -0.768474 -1.715036 6 0.000000 -1.262092 1.558887 6 0.000000 1.262092 1.558887 1 0.913958 1.300963 -1.985585 1 -0.913958 1.300963 -1.985585 1 -0.913958 -1.300963 -1.985585 1 0.913958 -1.300963 -1.985585 1 0.000000 -2.176819 0.977231 1 0.000000 -1.344751 2.640972 1 0.000000 2.176819 0.977231 1 0.000000 1.344751 2.640972 Energies of other radical ion states at this geometry: State=2-A1\HF=-232.7504267 State=2-B1\HF=-233.011058 State=2-B2\HF=-232.736621 ------------------------------------------------------- 7. Transition state for opening of second ring in 3a+. nuclear repulsion energy 208.6593063901 E(UB+HF-LYP) = -233.039986264 Zero-point correction= 0.115603 Thermal correction to Energy= 0.121916 Thermal correction to Enthalpy= 0.122860 Thermal correction to Gibbs Free Energy= 0.085457 6 -0.551603 0.000000 -0.235789 6 0.869197 0.000002 -0.046688 6 1.510807 -1.249564 0.009863 6 1.510808 1.249566 0.009861 1 2.585801 -1.319144 0.136141 1 0.955709 -2.175402 -0.091627 1 2.585802 1.319145 0.136141 1 0.955712 2.175405 -0.091631 6 -1.604328 -0.880337 0.072150 6 -1.604328 0.880336 0.072142 1 -1.483878 -1.578695 0.900163 1 -2.448738 -1.062435 -0.583977 1 -1.483879 1.578702 0.900155 1 -2.448799 1.062395 -0.583940 Low frequencies ‹- -161.9852 -12.5310 -0.0007 - 0.0005 -0.0002 7.7480 8.6164 ------------------------------------------------------- 8. 2a+., 2B1 state (nearly žat, 10 deg twisted, D2) nuclear repulsion energy 207.0090844484 E(UB+HF-LYP) = -233.057682702 Zero-point correction= 0.117312 Thermal correction to Energy= 0.123965 Thermal correction to Enthalpy= 0.124909 Thermal correction to Gibbs Free Energy= 0.087753 6 0.000000 0.000000 0.751177 6 0.000000 0.000000 -0.751177 6 0.107167 1.182746 -1.470796 6 -0.107167 -1.182746 -1.470796 6 -0.107167 1.182746 1.470796 6 0.107167 -1.182746 1.470796 1 0.207548 2.159332 -1.011998 1 0.109915 1.163249 -2.556168 1 -0.207548 -2.159332 -1.011998 1 -0.109915 -1.163249 -2.556168 1 -0.207548 2.159332 1.011998 1 -0.109915 1.163249 2.556168 1 0.207548 -2.159332 1.011998 1 0.109915 -1.163249 2.556168 Low frequencies ‹- -0.0056 -0.0034 -0.0007 9.4626 12.6208 20.5383 43.0071 Energies of other radical cation states at this geometry State=2-A\HF=-233.0422179 State=2-B2\HF=-232.9331898 State=2-B3\HF=-232.8568443 ------------------------------------------------------- 9. 2a+., 2B1g state (flat, D2h) nuclear repulsion energy 207.0071609899 E(UB+HF-LYP) = -233.057656907 Zero-point correction= 0.117239 Thermal correction to Energy= 0.123044 Thermal correction to Enthalpy= 0.123988 Thermal correction to Gibbs Free Energy= 0.089265 6 0.000000 0.000000 0.751359 6 0.000000 0.000000 -0.751359 6 0.000000 1.186326 -1.473067 6 0.000000 -1.186326 -1.473067 6 0.000000 1.186326 1.473067 6 0.000000 -1.186326 1.473067 1 0.000000 2.170025 -1.019218 1 0.000000 1.163893 -2.558354 1 0.000000 -2.170025 -1.019218 1 0.000000 -1.163893 -2.558354 1 0.000000 2.170025 1.019218 1 0.000000 1.163893 2.558354 1 0.000000 -2.170025 1.019218 1 0.000000 -1.163893 2.558354 Low frequencies --- -31.2063 -0.0005 -0.0001 0.0007 11.6449 22.3044 25.7519 Energies of other radical cation states at this geometry: State=2-AG\HF=-232.8523557 State=2-B1G\HF=-233.0576569 State=2-B2G\HF=-232.9437906 State=2-B3G\HF=-232.8470456 State=2-AU\HF=-233.0410344 State=2-B1U\HF=-232.7921269 State=2-B2U\HF=-232.8131623 State=2-B3U\HF=-232.855528 ------------------------------------------------------- 10. 2a+., 2B1 state (perpendicular, D2d, 2A in D2) nuclear repulsion energy 206.4902524388 E(UB+HF-LYP) = -233.061097916 Zero-point correction= 0.116821 Thermal correction to Energy= 0.123700 Thermal correction to Enthalpy= 0.124645 Thermal correction to Gibbs Free Energy= 0.087136 6 0.000000 0.000000 0.750237 6 0.000000 0.000000 -0.750237 6 1.207618 0.000000 -1.431229 6 -1.207618 0.000000 -1.431229 6 0.000000 1.207618 1.431229 6 0.000000 -1.207618 1.431229 1 2.159346 0.000000 -0.908432 1 1.236354 0.000000 -2.517666 1 -2.159346 0.000000 -0.908432 1 -1.236354 0.000000 -2.517666 1 0.000000 2.159346 0.908432 1 0.000000 1.236354 2.517666 1 0.000000 -2.159346 0.908432 1 0.000000 -1.236354 2.517666 Low frequencies --- -0.0025 -0.0021 -0.0012 12.1698 12.1699 16.5573 Energies of other radical cation states at this geometry: State=2-A1\HF=-232.8717195 State=2-A2\HF=-233.0436873 State=2E\HF=-232.958123 ------------------------------------------------------- B. OCTAMETHYL DERIVATIVE 1. neutral 1b nuclear repulsion energy 950.6007329539 E(RB+HF-LYP) = -547.857869228 Zero-point correction= 0.344231 Thermal correction to Energy= 0.362604 Thermal correction to Enthalpy= 0.363548 Thermal correction to Gibbs Free Energy= 0.300959 6 0.657519 0.000000 0.000000 6 -0.657519 0.000000 0.000000 6 1.914706 0.782540 0.000000 6 1.914706 -0.782540 0.000000 6 -1.914706 0.782540 0.000000 6 -1.914706 -0.782540 0.000000 6 2.317419 1.540621 1.262375 6 2.317419 1.540621 -1.262375 6 -2.317419 1.540621 1.262375 6 -2.317419 1.540621 -1.262375 6 2.317419 -1.540621 1.262375 6 2.317419 -1.540621 -1.262375 6 -2.317419 -1.540621 1.262375 6 -2.317419 -1.540621 -1.262375 1 1.973479 1.053745 2.177786 1 1.882558 2.548143 1.246683 1 3.408178 1.653355 1.323158 1 -1.973479 1.053745 2.177786 1 -1.882558 2.548143 1.246683 1 -3.408178 1.653355 1.323158 1 1.973479 -1.053745 2.177786 1 1.882558 -2.548143 1.246683 1 3.408178 -1.653355 1.323158 1 -1.973479 -1.053745 2.177786 1 -1.882558 -2.548143 1.246683 1 -3.408178 -1.653355 1.323158 1 1.973479 1.053745 -2.177786 1 1.882558 2.548143 -1.246683 1 3.408178 1.653355 -1.323158 1 -1.973479 1.053745 -2.177786 1 -1.882558 2.548143 -1.246683 1 -3.408178 1.653355 -1.323158 1 1.973479 -1.053745 -2.177786 1 1.882558 -2.548143 -1.246683 1 3.408178 -1.653355 -1.323158 1 -1.973479 -1.053745 -2.177786 1 -1.882558 -2.548143 -1.246683 1 -3.408178 -1.653355 -1.323158 Different states of radical cation at neutral geom. State=2-AG \HF=-547.5528516 State=2-B1G\HF=-547.5665033 State=2-B2G\HF=-547.4394317 State=2-B3G\HF=-547.4814804 State=2-AU \HF=-547.4819667 State=2-B1U\HF=-547.5595207 State=2-B2U\HF=-547.4819955 State=2-B3U\HF=-547.5277654 ------------------------------------------------------- 2. omdcp radical cation 1b+. 2B1g (sigma) state opt in D2h nuclear repulsion energy 949.756331680 E(UB+HF-LYP) = -547.589260096 6 0.634433 0.000000 0.000000 6 -0.634433 0.000000 0.000000 6 2.006731 0.748988 0.000000 6 2.006731 -0.748988 0.000000 6 -2.006731 0.748988 0.000000 6 -2.006731 -0.748988 0.000000 6 2.308299 1.530332 1.272022 6 2.308299 1.530332 -1.272022 6 -2.308299 1.530332 1.272022 6 -2.308299 1.530332 -1.272022 6 2.308299 -1.530332 1.272022 6 2.308299 -1.530332 -1.272022 6 -2.308299 -1.530332 1.272022 6 -2.308299 -1.530332 -1.272022 1 1.959646 1.039523 2.181367 1 1.852295 2.523203 1.220635 1 3.394818 1.663406 1.353288 1 -1.959646 1.039523 2.181367 1 -1.852295 2.523203 1.220635 1 -3.394818 1.663406 1.353288 1 1.959646 -1.039523 2.181367 1 1.852295 -2.523203 1.220635 1 3.394818 -1.663406 1.353288 1 -1.959646 -1.039523 2.181367 1 -1.852295 -2.523203 1.220635 1 -3.394818 -1.663406 1.353288 1 1.959646 1.039523 -2.181367 1 1.852295 2.523203 -1.220635 1 3.394818 1.663406 -1.353288 1 -1.959646 1.039523 -2.181367 1 -1.852295 2.523203 -1.220635 1 -3.394818 1.663406 -1.353288 1 1.959646 -1.039523 -2.181367 1 1.852295 -2.523203 -1.220635 1 3.394818 -1.663406 -1.353288 1 -1.959646 -1.039523 -2.181367 1 -1.852295 -2.523203 -1.220635 1 -3.394818 -1.663406 -1.353288 ------------------------------------------------------- 3. omdcp radical cation 1b+. 2B1u (pi) state opt in D2h nuclear repulsion energy 948.3753497462 E(UB+HF-LYP) = -547.568356771 6 0.697345 0.000000 0.000000 6 -0.697345 0.000000 0.000000 6 1.927096 0.785081 0.000000 6 1.927096 -0.785081 0.000000 6 -1.927096 0.785081 0.000000 6 -1.927096 -0.785081 0.000000 6 2.296726 1.560907 1.272076 6 2.296726 1.560907 -1.272076 6 -2.296726 1.560907 1.272076 6 -2.296726 1.560907 -1.272076 6 2.296726 -1.560907 1.272076 6 2.296726 -1.560907 -1.272076 6 -2.296726 -1.560907 1.272076 6 -2.296726 -1.560907 -1.272076 1 1.972539 1.069080 2.190982 1 1.844960 2.557639 1.242645 1 3.384800 1.680875 1.312513 1 -1.972539 1.069080 2.190982 1 -1.844960 2.557639 1.242645 1 -3.384800 1.680875 1.312513 1 1.972539 -1.069080 2.190982 1 1.844960 -2.557639 1.242645 1 3.384800 -1.680875 1.312513 1 -1.972539 -1.069080 2.190982 1 -1.844960 -2.557639 1.242645 1 -3.384800 -1.680875 1.312513 1 1.972539 1.069080 -2.190982 1 1.844960 2.557639 -1.242645 1 3.384800 1.680875 -1.312513 1 -1.972539 1.069080 -2.190982 1 -1.844960 2.557639 -1.242645 1 -3.384800 1.680875 -1.312513 1 1.972539 -1.069080 -2.190982 1 1.844960 -2.557639 -1.242645 1 3.384800 -1.680875 -1.312513 1 -1.972539 -1.069080 -2.190982 1 -1.844960 -2.557639 -1.242645 1 -3.384800 -1.680875 -1.312513 ------------------------------------------------------- 3. omdcp radical cation 1b+. 2B1 state opt in D2 nuclear repulsion energy 950.5440214298 E(UB+HF-LYP) = -547.591081994 Zero-point correction= 0.341593 Thermal correction to Energy= 0.360707 Thermal correction to Enthalpy= 0.361651 Thermal correction to Gibbs Free Energy= 0.296777 6 0.000000 0.000000 0.645127 6 0.000000 0.000000 -0.645127 6 0.175529 0.734417 1.983568 6 -0.175529 -0.734417 1.983568 6 -0.175529 0.734417 -1.983568 6 0.175529 -0.734417 -1.983568 6 -0.900643 1.782465 2.264923 6 1.577992 1.211753 2.336259 6 -1.577992 1.211753 -2.336259 6 0.900643 1.782465 -2.264923 6 -1.577992 -1.211753 2.336259 6 0.900643 -1.782465 2.264923 6 -0.900643 -1.782465 -2.264923 6 1.577992 -1.211753 -2.336259 1 -1.882872 1.523583 1.866295 1 -0.602452 2.745948 1.841680 1 -0.996256 1.904258 3.351379 1 -2.363467 0.515553 -2.039517 1 -1.778258 2.176657 -1.860844 1 -1.642577 1.352913 -3.421727 1 -2.363467 -0.515553 2.039517 1 -1.778258 -2.176657 1.860844 1 -1.642577 -1.352913 3.421727 1 -1.882872 -1.523583 -1.866295 1 -0.602452 -2.745948 -1.841680 1 -0.996256 -1.904258 -3.351379 1 2.363467 0.515553 2.039517 1 1.778258 2.176657 1.860844 1 1.642577 1.352913 3.421727 1 1.882872 1.523583 -1.866295 1 0.602452 2.745948 -1.841680 1 0.996256 1.904258 -3.351379 1 1.882872 -1.523583 1.866295 1 0.602452 -2.745948 1.841680 1 0.996256 -1.904258 3.351379 1 2.363467 -0.515553 -2.039517 1 1.778258 -2.176657 -1.860844 1 1.642577 -1.352913 -3.421727 Energies of other radical ion states at this geometry: State=2-A\HF=-547.5053425 State=2-B2\HF=-547.4515844 State=2-B3\HF=-547.4823176 ------------------------------------------------------- 4. omcd radical cation, 1 ring opened (2A, C2 symm) nuclear repulsion energy 957.3858812504 E(UB+HF-LYP) = -547.604559209 Zero-point correction= 0.342242 Thermal correction to Energy= 0.361258 Thermal correction to Enthalpy= 0.362202 Thermal correction to Gibbs Free Energy= 0.296245 6 0.000000 0.000000 0.936854 6 0.000000 0.000000 -0.446228 6 -0.189524 0.752626 -1.698888 6 0.189524 -0.752626 -1.698888 6 -0.597862 1.114995 1.641149 6 0.597862 -1.114995 1.641149 6 -1.612394 1.175163 -2.084813 6 0.859495 1.784540 -2.131392 6 1.612394 -1.175163 -2.084813 6 -0.859495 -1.784540 -2.131392 6 -0.591943 2.518363 1.134032 6 -1.281442 0.884468 2.951404 6 0.591943 -2.518363 1.134032 6 1.281442 -0.884468 2.951404 1 -1.686816 1.233341 -3.176323 1 -2.381721 0.488298 -1.727056 1 -1.831145 2.168083 -1.680070 1 1.840978 1.622925 -1.681141 1 0.532113 2.795723 -1.870565 1 0.972456 1.744987 -3.220236 1 1.686816 -1.233341 -3.176323 1 2.381721 -0.488298 -1.727056 1 1.831145 -2.168083 -1.680070 1 -1.840978 -1.622925 -1.681141 1 -0.532113 -2.795723 -1.870565 1 -0.972456 -1.744987 -3.220236 1 0.000000 2.656599 0.231345 1 -1.617428 2.871482 0.951959 1 -0.187935 3.184315 1.910845 1 -0.636365 1.160698 3.800339 1 -2.171039 1.520637 3.029301 1 -1.577672 -0.159437 3.090772 1 0.000000 -2.656599 0.231345 1 1.617428 -2.871482 0.951959 1 0.187935 -3.184315 1.910845 1 0.636365 -1.160698 3.800339 1 2.171039 -1.520637 3.029301 1 1.577672 0.159437 3.090772 Energy of 2B state at this geometry: State=2-B\HF=-547.5812201 ------------------------------------------------------- 5. omdcp radical cation, both rings opened, 2A state (D2) nuclear repulsion energy 959.9644230448 E(UB+HF-LYP)State=2-A= -547.639670097 Zero-point correction= 0.342853 Thermal correction to Energy= 0.361394 Thermal correction to Enthalpy= 0.362338 Thermal correction to Gibbs Free Energy= 0.298010 6 0.000000 0.000000 0.758227 6 0.000000 0.000000 -0.758227 6 -0.784984 0.981272 -1.396108 6 0.784984 -0.981272 -1.396108 6 -0.784984 -0.981272 1.396108 6 0.784984 0.981272 1.396108 6 -1.729490 1.866649 -0.634890 6 -0.768373 1.293981 -2.867150 6 1.729490 -1.866649 -0.634890 6 0.768373 -1.293981 -2.867150 6 -1.729490 -1.866649 0.634890 6 -0.768373 -1.293981 2.867150 6 1.729490 1.866649 0.634890 6 0.768373 1.293981 2.867150 1 -1.874769 -1.582451 -0.406399 1 -2.706443 1.872830 -1.138482 1 -1.379988 2.909583 -0.666035 1 1.874769 1.582451 -0.406399 1 1.379988 -2.909583 -0.666035 1 2.706443 -1.872830 -1.138482 1 -1.052527 2.339685 -3.023147 1 -1.516794 0.693351 -3.405869 1 0.197198 1.127540 -3.344531 1 1.052527 -2.339685 -3.023147 1 -0.197198 -1.127540 -3.344531 1 1.516794 -0.693351 -3.405869 1 -1.874769 1.582451 0.406399 1 -1.379988 -2.909583 0.666035 1 -2.706443 -1.872830 1.138482 1 1.874769 -1.582451 0.406399 1 2.706443 1.872830 1.138482 1 1.379988 2.909583 0.666035 1 -1.052527 -2.339685 3.023147 1 0.197198 -1.127540 3.344531 1 -1.516794 -0.693351 3.405869 1 1.052527 2.339685 3.023147 1 1.516794 0.693351 3.405869 1 -0.197198 1.127540 3.344531 Energy of 2B1 state at this geometry: --------------------------------------------------------- 5. omdcp radical cation, both rings opened, 2B1 state (D2) nuclear repulsion energy 959.9639690787 E(UB+HF-LYP) = -547.636661139 Zero-point correction= 0.341130 Thermal correction to Energy= 0.360351 Thermal correction to Enthalpy= 0.361295 Thermal correction to Gibbs Free Energy= 0.293951 6 0.000000 0.000000 0.768913 6 0.000000 0.000000 -0.768913 6 -0.790866 0.974625 -1.403596 6 0.790866 -0.974625 -1.403596 6 -0.790866 -0.974625 1.403596 6 0.790866 0.974625 1.403596 6 -1.763768 1.780225 -0.592319 6 -0.681201 1.380022 -2.844008 6 1.763768 -1.780225 -0.592319 6 0.681201 -1.380022 -2.844008 6 -1.763768 -1.780225 0.592319 6 -0.681201 -1.380022 2.844008 6 1.763768 1.780225 0.592319 6 0.681201 1.380022 2.844008 1 -2.329040 -1.169201 -0.119479 1 -2.464415 2.320765 -1.233890 1 -1.233164 2.532079 0.014488 1 2.329040 1.169201 -0.119479 1 1.233164 -2.532079 0.014488 1 2.464415 -2.320765 -1.233890 1 -0.781027 2.469552 -2.922517 1 -1.513174 0.962785 -3.432072 1 0.254187 1.087282 -3.319187 1 0.781027 -2.469552 -2.922517 1 -0.254187 -1.087282 -3.319187 1 1.513174 -0.962785 -3.432072 1 -2.329040 1.169201 0.119479 1 -1.233164 -2.532079 -0.014488 1 -2.464415 -2.320765 1.233890 1 2.329040 -1.169201 0.119479 1 2.464415 2.320765 1.233890 1 1.233164 2.532079 -0.014488 1 -0.781027 -2.469552 2.922517 1 0.254187 -1.087282 3.319187 1 -1.513174 -0.962785 3.432072 1 0.781027 2.469552 2.922517 1 1.513174 0.962785 3.432072 1 -0.254187 1.087282 3.319187 Energy of 2A state at this geometry: State=2-A\ ------------------------------------------------