###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Additional Atom Definition Parameters : Type Class Symbol Description Atomic Mass Valence 1 1 O O Water (SPC) 8 15.999 2 2 2 H H Water (SPC) 1 1.008 1 3 3 Cl- Chloride Ion 17 35.453 0 4 4 X- Mystery Anion 26 57.678 0 5 5 Br- Bromide Ion 35 79.904 0 Additional Bond Stretching Parameters : Atom Classes K(S) Length 1 2 527.200 1.0000 Additional Angle Bending Parameters : Atom Classes K(B) Angle 2 1 2 37.950 109.470 Additional Urey-Bradley Parameters : Atom Classes K(UB) Distance 2 1 2 39.900 1.6330 Additional Atomic Partial Charge Parameters : Atom Type Charge 1 -0.8200 2 0.4100 3 -1.0000 4 -1.0000 5 -1.0000 Additional van der Waals Parameters : Atom Class Size Epsilon Reduction 1 3.1656 0.1554 0.000 2 0.0000 0.0000 0.000 3 4.4463 0.1070 0.000 4 4.5350 0.0985 0.000 5 4.6237 0.0900 0.000 Free Energy Perturbation : 1.000 Lambda for van der Waals Free Energy Perturbation : 1.000 Lambda for Electrostatics Free Energy Perturbation : 1.000 Lambda for Torsional Angles Restarting Molecular Dynamics Using : anion.dyn Molecular Dynamics Trajectory via Velocity Verlet Algorithm Random Number Generator Initialized with SEED : 123456789 MD Step E Total E Potential E Kinetic Temp Pres 1 -1797.9313 -2170.7755 372.8442 292.25 533.62 2 -1798.3336 -2173.1495 374.8159 293.79 421.60 3 -1797.8097 -2175.3600 377.5503 295.94 336.39 4 -1801.8747 -2177.0978 375.2232 294.11 235.00 5 -1800.9072 -2177.8938 376.9866 295.49 217.21 6 -1800.8182 -2177.1926 376.3744 295.01 216.77 7 -1796.9594 -2174.6214 377.6620 296.02 297.92 8 -1796.1611 -2170.3439 374.1828 293.30 393.62 9 -1796.2431 -2165.1625 368.9194 289.17 529.07 10 -1796.3242 -2160.2803 363.9561 285.28 679.34 11 -1799.3527 -2156.8393 357.4866 280.21 797.55 12 -1798.6520 -2155.6822 357.0302 279.85 922.27 13 -1799.8462 -2157.0571 357.2109 279.99 978.59 14 -1804.9296 -2160.5695 355.6399 278.76 970.53 15 -1805.2402 -2165.4114 360.1712 282.31 970.62 16 -1805.1866 -2170.5077 365.3211 286.35 924.07 17 -1809.8399 -2174.6753 364.8354 285.97 824.61 18 -1807.4122 -2177.2265 369.8142 289.87 786.26 19 -1809.1488 -2178.1363 368.9875 289.22 687.91 20 -1809.1133 -2177.9570 368.8437 289.11 612.33 21 -1808.3313 -2177.6824 369.3510 289.51 521.22 22 -1808.6908 -2178.1273 369.4366 289.58 400.51 23 -1808.4427 -2179.6104 371.1677 290.93 273.90 24 -1805.9667 -2181.8724 375.9057 294.65 159.06 25 -1805.1656 -2184.2443 379.0787 297.13 39.78 26 -1807.2376 -2186.0702 378.8327 296.94 -64.90 27 -1809.9980 -2187.1033 377.1053 295.59 -132.71 28 -1810.2357 -2187.4901 377.2545 295.70 -156.12 29 -1808.9711 -2187.4856 378.5146 296.69 -161.99 30 -1810.5530 -2187.2481 376.6951 295.27 -180.01 31 -1809.9662 -2186.8964 376.9302 295.45 -158.82 32 -1807.3016 -2186.5202 379.2186 297.24 -116.70 33 -1805.3216 -2186.1081 380.7865 298.47 -72.45 34 -1805.0438 -2185.5436 380.4998 298.25 -23.19 35 -1804.8507 -2184.5528 379.7021 297.62 47.33 36 -1807.1250 -2182.6795 375.5545 294.37 118.65 37 -1808.9399 -2179.5735 370.6337 290.51 221.49 38 -1809.0605 -2175.3810 366.3206 287.13 348.96 39 -1808.6393 -2170.8868 362.2475 283.94 476.24 40 -1809.0302 -2167.3373 358.3070 280.85 578.53 41 -1809.0635 -2165.9226 356.8592 279.72 648.86 42 -1806.6579 -2167.1497 360.4917 282.56 687.05 43 -1806.4171 -2170.4946 364.0775 285.38 659.02 44 -1805.5251 -2174.5837 369.0586 289.28 619.86 45 -1804.3487 -2177.7539 373.4052 292.69 581.82 46 -1805.7938 -2178.6150 372.8213 292.23 545.56 47 -1807.3027 -2176.6461 369.3434 289.50 547.11 48 -1806.0854 -2172.4143 366.3289 287.14 586.73 49 -1804.4852 -2167.2166 362.7313 284.32 615.95 50 -1806.6086 -2162.5982 355.9896 279.04 590.64 51 -1808.1259 -2159.9551 351.8292 275.77 537.47 52 -1806.4437 -2160.1286 353.6849 277.23 450.12 53 -1806.3493 -2163.2654 356.9161 279.76 287.52 54 -1803.8816 -2168.9592 365.0776 286.16 106.99 55 -1805.2691 -2176.4095 371.1404 290.91 -132.88 56 -1808.7725 -2184.5163 375.7438 294.52 -376.13 57 -1809.8607 -2192.2300 382.3693 299.71 -578.56 58 -1810.7782 -2198.6274 387.8492 304.01 -757.90 59 -1808.5790 -2202.9724 394.3934 309.14 -873.32 60 -1807.2061 -2204.9024 397.6963 311.73 -957.09 61 -1809.9219 -2204.5267 394.6048 309.30 -1016.71 62 -1808.7905 -2202.6112 393.8207 308.69 -992.46 63 -1808.8730 -2200.2245 391.3516 306.75 -967.23 64 -1808.3288 -2198.3171 389.9883 305.68 -928.38 65 -1802.3792 -2197.3911 395.0119 309.62 -862.10 66 -1803.3824 -2197.1301 393.7477 308.63 -874.11 67 -1802.0928 -2196.6312 394.5384 309.25 -847.02 68 -1804.1695 -2194.8940 390.7245 306.26 -840.37 69 -1806.8859 -2191.3611 384.4752 301.36 -802.26 70 -1807.7973 -2186.3949 378.5977 296.76 -723.34 71 -1806.2618 -2181.1758 374.9140 293.87 -618.75 72 -1807.3373 -2177.2734 369.9361 289.97 -544.96 73 -1803.7864 -2176.1643 372.3779 291.88 -453.17 74 -1804.8595 -2178.5504 373.6909 292.91 -446.86 75 -1803.4005 -2184.1218 380.7213 298.42 -445.63 76 -1805.3814 -2191.7116 386.3301 302.82 -509.81 77 -1806.6701 -2199.5478 392.8778 307.95 -571.31 78 -1809.8860 -2205.9252 396.0392 310.43 -640.75 79 -1812.3879 -2209.6675 397.2796 311.40 -670.03 80 -1814.4995 -2210.5353 396.0359 310.43 -662.75 81 -1816.7564 -2209.1333 392.3769 307.56 -624.09 82 -1817.1978 -2206.4942 389.2965 305.14 -547.99 83 -1815.0918 -2203.4540 388.3622 304.41 -445.31 84 -1812.8981 -2200.3286 387.4306 303.68 -337.61 85 -1809.5113 -2197.1527 387.6414 303.85 -206.36 86 -1809.6227 -2193.9817 384.3590 301.27 -90.39 87 -1811.3772 -2191.0670 379.6898 297.61 30.72 88 -1811.1069 -2188.7868 377.6799 296.04 161.11 89 -1815.1563 -2187.4061 372.2498 291.78 229.67 90 -1813.4320 -2187.1246 373.6926 292.91 321.59 91 -1813.1440 -2187.9480 374.8041 293.78 348.26 92 -1810.0813 -2189.6255 379.5442 297.50 369.31 93 -1810.8080 -2191.7584 380.9504 298.60 330.95 94 -1812.4682 -2193.9029 381.4347 298.98 285.29 95 -1810.4809 -2195.7415 385.2605 301.98 262.44 96 -1811.6999 -2196.9808 385.2809 302.00 203.57 97 -1811.8730 -2197.5560 385.6831 302.31 169.51 98 -1810.7088 -2197.8052 387.0964 303.42 145.32 99 -1807.5659 -2198.1293 390.5634 306.14 128.73 100 -1808.4832 -2198.5948 390.1116 305.78 72.22 101 -1809.3901 -2198.9141 389.5240 305.32 33.08 102 -1807.2905 -2198.7280 391.4376 306.82 25.40 103 -1804.2664 -2197.8089 393.5425 308.47 26.55 104 -1799.6688 -2196.2514 396.5826 310.85 45.79 105 -1796.5458 -2194.4212 397.8753 311.87 50.98 106 -1796.3029 -2192.7530 396.4501 310.75 33.80 107 -1796.5438 -2191.6241 395.0802 309.68 8.75 108 -1796.6160 -2191.2328 394.6168 309.31 -31.07 109 -1794.6769 -2191.5445 396.8676 311.08 -72.74 110 -1793.0097 -2192.2861 399.2764 312.97 -132.34 111 -1792.0519 -2193.0529 401.0010 314.32 -195.06 112 -1789.6620 -2193.4920 403.8300 316.53 -234.76 113 -1790.1054 -2193.3208 403.2154 316.05 -280.36 114 -1791.9790 -2192.3759 400.3970 313.84 -298.79 115 -1789.6347 -2190.7141 401.0794 314.38 -250.50 116 -1789.3171 -2188.4985 399.1814 312.89 -200.43 117 -1788.9928 -2186.0699 397.0771 311.24 -117.74 118 -1791.3420 -2183.9695 392.6275 307.75 -42.25 119 -1789.3788 -2182.8348 393.4560 308.40 68.78 120 -1790.2778 -2183.1249 392.8471 307.93 124.90 121 -1790.4022 -2184.9806 394.5784 309.28 166.13 122 -1791.4320 -2188.1542 396.7222 310.96 162.13 123 -1795.8622 -2191.9325 396.0704 310.45 104.98 124 -1791.9487 -2195.4161 403.4674 316.25 99.24 125 -1789.4255 -2197.6719 408.2463 320.00 47.52 126 -1791.7247 -2197.8414 406.1167 318.33 -16.97 127 -1796.5417 -2195.6937 399.1520 312.87 -52.12 128 -1795.6306 -2191.8138 396.1833 310.54 -7.06 129 -1796.4407 -2187.2916 390.8509 306.36 25.54 130 -1795.7170 -2183.4510 387.7339 303.92 81.95 131 -1797.8824 -2181.2856 383.4032 300.52 102.55 132 -1794.6052 -2180.9980 386.3928 302.87 154.12 133 -1797.2059 -2181.8209 384.6150 301.47 131.41 134 -1791.0633 -2182.5124 391.4491 306.83 195.09 135 -1790.4150 -2181.9232 391.5082 306.88 209.32 136 -1792.3972 -2179.5319 387.1347 303.45 259.40 137 -1796.0423 -2175.9499 379.9075 297.78 340.00 138 -1798.1889 -2172.4426 374.2537 293.35 456.43 139 -1798.8162 -2170.1968 371.3806 291.10 580.05 140 -1800.2465 -2169.9234 369.6768 289.76 678.75 141 -1803.5651 -2171.9213 368.3561 288.73 740.28 142 -1801.8905 -2176.2393 374.3488 293.43 808.04 143 -1802.5553 -2182.6030 380.0477 297.89 804.51 144 -1803.8545 -2190.3029 386.4484 302.91 775.47 145 -1806.0719 -2198.3702 392.2983 307.50 728.94 146 -1802.1490 -2205.6294 403.4804 316.26 736.14 147 -1801.6791 -2210.8478 409.1687 320.72 725.97 148 -1799.8987 -2213.0132 413.1145 323.81 787.22 149 -1802.5262 -2211.9205 409.3943 320.90 866.07 150 -1801.8511 -2208.3249 406.4738 318.61 1023.29 151 -1801.1492 -2203.6374 402.4882 315.48 1176.12 152 -1802.6749 -2199.2903 396.6154 310.88 1289.74 153 -1803.3330 -2196.2977 392.9647 308.02 1372.67 154 -1802.4321 -2194.9092 392.4770 307.64 1414.76 155 -1805.0320 -2194.6374 389.6053 305.38 1392.33 156 -1804.0646 -2194.7329 390.6683 306.22 1397.95 157 -1801.4449 -2194.5451 393.1002 308.12 1413.65 158 -1800.6908 -2193.6711 392.9802 308.03 1438.30 159 -1800.0962 -2192.1460 392.0498 307.30 1501.53 160 -1805.4042 -2190.3130 384.9087 301.70 1551.91 161 -1803.4631 -2188.7206 385.2574 301.98 1693.31 162 -1803.4813 -2187.7430 384.2616 301.20 1800.09 163 -1802.9083 -2187.4235 384.5152 301.39 1914.58 164 -1802.7664 -2187.5277 384.7613 301.59 2014.64 165 -1799.8500 -2187.5535 387.7035 303.89 2126.52 166 -1802.2472 -2186.9955 384.7483 301.58 2184.52 167 -1803.0943 -2185.8915 382.7972 300.05 2264.99 168 -1800.3829 -2184.9581 384.5752 301.44 2342.56 169 -1798.9208 -2185.0128 386.0920 302.63 2358.80 170 -1794.9012 -2186.5426 391.6414 306.98 2347.18 171 -1794.3592 -2189.4395 395.0803 309.68 2249.73 172 -1796.2609 -2193.0970 396.8361 311.05 2105.68 173 -1797.5992 -2196.8280 399.2288 312.93 1947.59 174 -1794.7741 -2200.0306 405.2565 317.65 1807.25 175 -1793.2341 -2202.1693 408.9352 320.54 1650.80 176 -1793.4237 -2202.8870 409.4633 320.95 1513.00 177 -1792.6214 -2202.2381 409.6167 321.07 1424.29 178 -1791.9086 -2200.5600 408.6515 320.31 1364.88 179 -1794.6717 -2198.2772 403.6055 316.36 1306.29 180 -1791.8308 -2195.9187 404.0878 316.74 1310.89 181 -1792.5448 -2193.8532 401.3084 314.56 1265.82 182 -1791.7871 -2192.2943 400.5072 313.93 1230.02 183 -1790.9442 -2191.4402 400.4960 313.92 1168.88 184 -1790.7458 -2191.5385 400.7928 314.15 1078.82 185 -1788.7472 -2192.9964 404.2491 316.86 977.98 186 -1791.2451 -2196.2284 404.9833 317.44 813.63 187 -1793.9807 -2201.4815 407.5007 319.41 642.68 188 -1797.1606 -2208.6297 411.4692 322.52 457.55 189 -1798.7953 -2216.7971 418.0018 327.64 290.02 190 -1800.3021 -2224.2864 423.9843 332.33 148.65 191 -1798.9792 -2228.8768 429.8976 336.97 89.08 192 -1797.8532 -2228.4944 430.6411 337.55 108.23 193 -1796.8797 -2222.0006 425.1209 333.22 233.56 194 -1798.6122 -2209.9564 411.3441 322.42 437.96 195 -1795.7001 -2194.7795 399.0794 312.81 747.03 196 -1799.1561 -2179.6460 380.4898 298.24 1004.49 197 -1800.3779 -2167.7550 367.3772 287.96 1259.66 198 -1793.5097 -2161.0854 367.5757 288.12 1487.77 199 -1791.2538 -2159.8597 368.6059 288.92 1570.01 200 -1789.3242 -2163.0384 373.7143 292.93 1591.77 201 -1789.7988 -2168.9989 379.2001 297.23 1542.02 202 -1792.7724 -2176.1068 383.3344 300.47 1446.09 203 -1794.8017 -2183.1158 388.3141 304.37 1341.97 204 -1794.1118 -2189.0935 394.9818 309.60 1237.76 205 -1795.1043 -2193.1760 398.0717 312.02 1105.46 206 -1791.4967 -2194.8164 403.3196 316.13 1018.79 207 -1790.9280 -2194.1828 403.2547 316.08 904.04 208 -1793.1406 -2192.2448 399.1042 312.83 789.62 209 -1794.9545 -2190.5309 395.5764 310.07 683.06 210 -1795.6394 -2190.2904 394.6510 309.34 562.96 211 -1795.7326 -2191.7919 396.0593 310.44 422.12 212 -1794.4946 -2194.2379 399.7432 313.33 281.92 213 -1794.6738 -2196.3473 401.6734 314.84 141.44 214 -1793.1829 -2197.2499 404.0670 316.72 49.20 215 -1794.7755 -2196.9452 402.1697 315.23 -36.74 216 -1795.7494 -2196.1641 400.4147 313.86 -80.23 217 -1797.7187 -2195.9069 398.1882 312.11 -117.93 218 -1796.8843 -2196.9337 400.0494 313.57 -125.17 219 -1797.2224 -2199.3804 402.1580 315.22 -144.65 220 -1798.3805 -2202.6041 404.2236 316.84 -154.19 221 -1797.6497 -2205.4723 407.8226 319.66 -123.98 222 -1796.6702 -2206.8339 410.1637 321.50 -64.11 223 -1795.7874 -2206.0130 410.2256 321.55 31.71 224 -1791.1565 -2202.9992 411.8427 322.82 187.66 225 -1792.2070 -2198.0950 405.8880 318.15 315.54 226 -1792.2011 -2191.9487 399.7476 313.33 488.00 227 -1790.6783 -2185.5705 394.8921 309.53 671.37 228 -1788.2381 -2180.1426 391.9045 307.19 844.89 229 -1789.1540 -2176.7026 387.5485 303.77 967.79 230 -1789.1227 -2175.8081 386.6854 303.10 1078.02 231 -1791.4681 -2177.1989 385.7308 302.35 1137.24 232 -1793.2031 -2179.8357 386.6325 303.05 1187.95 233 -1788.1227 -2182.3318 394.2091 308.99 1279.17 234 -1787.0728 -2183.3955 396.3227 310.65 1327.61 235 -1791.1387 -2182.5072 391.3685 306.77 1372.02 236 -1790.0228 -2180.3888 390.3659 305.98 1478.67 237 -1790.2875 -2178.1809 387.8933 304.04 1545.83 238 -1790.9743 -2176.7021 385.7278 302.35 1592.79 239 -1788.8961 -2176.2784 387.3824 303.64 1635.98 240 -1788.4777 -2176.8113 388.3336 304.39 1638.10 241 -1787.1145 -2178.1680 391.0535 306.52 1639.04 242 -1784.8054 -2180.4283 395.6230 310.10 1628.67 243 -1788.3590 -2183.7053 395.3463 309.88 1554.13 244 -1787.1809 -2187.9735 400.7926 314.15 1511.56 245 -1786.1975 -2192.8833 406.6857 318.77 1432.48 246 -1789.7334 -2197.7112 407.9778 319.79 1315.31 247 -1792.7816 -2201.9021 409.1205 320.68 1222.21 248 -1796.6649 -2205.2528 408.5879 320.26 1129.18 249 -1793.5369 -2207.6540 414.1171 324.60 1097.49 250 -1792.9225 -2208.7956 415.8731 325.97 1034.16 Average Values for the Last 250 Out of 250 Dynamics Steps Simulation Time 0.5000 Picosecond Total Energy -1800.0418 Kcal/mole (+/- 7.4833) Potential Energy -2188.3628 Kcal/mole (+/- 13.2202) Kinetic Energy 388.3210 Kcal/mole (+/- 15.0466) Temperature 304.38 Kelvin (+/- 11.79) Pressure 504.85 Atmosphere (+/- 755.17) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 250 Dynamics Steps Current Time 0.5000 Picosecond Current Potential -2208.7956 Kcal/mole Current Kinetic 415.8731 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1 Coordinate File anion.001 MD Step E Total E Potential E Kinetic Temp Pres 251 -1792.8870 -2208.2458 415.3589 325.57 997.76 252 -1793.9290 -2205.9676 412.0387 322.97 979.87 253 -1796.6521 -2202.4636 405.8115 318.09 971.08 254 -1799.0584 -2198.6763 399.6180 313.23 974.82 255 -1801.0379 -2195.6144 394.5766 309.28 969.51 256 -1800.8938 -2194.0183 393.1245 308.14 954.12 257 -1799.6327 -2194.1742 394.5415 309.25 908.66 258 -1799.5841 -2195.8684 396.2843 310.62 820.60 259 -1802.1935 -2198.4832 396.2897 310.62 694.63 260 -1804.2379 -2201.2172 396.9793 311.16 569.45 261 -1804.2250 -2203.3035 399.0786 312.81 456.65 262 -1802.6348 -2204.1773 401.5425 314.74 359.82 263 -1801.1260 -2203.7139 402.5879 315.56 278.87 264 -1803.2071 -2202.4191 399.2121 312.91 196.13 265 -1802.0259 -2201.3854 399.3595 313.03 162.39 266 -1803.4597 -2201.6828 398.2231 312.14 95.53 267 -1804.1092 -2203.8175 399.7083 313.30 29.06 268 -1806.1482 -2207.5902 401.4420 314.66 -69.67 269 -1807.0947 -2212.2367 405.1420 317.56 -171.33 270 -1806.3861 -2216.7980 410.4119 321.69 -272.15 271 -1804.6506 -2220.3536 415.7030 325.84 -366.67 272 -1805.8535 -2222.2090 416.3555 326.35 -466.03 273 -1805.2206 -2222.1552 416.9346 326.81 -508.88 274 -1806.0941 -2220.5917 414.4976 324.90 -528.82 275 -1804.5817 -2218.4024 413.8207 324.37 -489.68 276 -1806.7813 -2216.5578 409.7766 321.20 -455.96 277 -1801.5157 -2215.7787 414.2631 324.71 -336.52 278 -1803.2200 -2216.2174 412.9974 323.72 -276.65 279 -1802.0191 -2217.5810 415.5620 325.73 -159.35 280 -1798.4540 -2219.3327 420.8787 329.90 -20.25 281 -1804.9445 -2220.6055 415.6609 325.81 60.85 282 -1806.5015 -2220.7478 414.2463 324.70 238.26 283 -1809.0990 -2219.6484 410.5493 321.80 414.48 284 -1810.6400 -2217.6286 406.9886 319.01 615.25 285 -1809.9824 -2215.1791 405.1967 317.61 826.52 286 -1808.5063 -2212.3485 403.8422 316.54 1025.62 287 -1807.6437 -2208.6784 401.0347 314.34 1209.46 288 -1812.0573 -2203.8274 391.7701 307.08 1354.48 289 -1811.0239 -2198.3481 387.3242 303.60 1543.01 290 -1813.9027 -2193.2929 379.3902 297.38 1647.88 291 -1814.1665 -2189.6431 375.4766 294.31 1732.00 292 -1814.5124 -2187.7790 373.2666 292.58 1746.40 293 -1814.2073 -2187.4032 373.1959 292.52 1713.07 294 -1814.9534 -2187.8630 372.9097 292.30 1632.87 295 -1813.4786 -2188.5269 375.0483 293.97 1552.51 296 -1813.8618 -2189.0239 375.1621 294.06 1447.49 297 -1817.4306 -2189.4533 372.0227 291.60 1332.80 298 -1818.3419 -2190.4984 372.1565 291.71 1250.96 299 -1820.9941 -2192.9548 371.9607 291.55 1139.73 300 -1822.3747 -2197.1946 374.8199 293.80 1028.92 301 -1819.7144 -2202.9097 383.1954 300.36 928.94 302 -1817.5021 -2208.9615 391.4594 306.84 811.62 303 -1812.4572 -2213.6823 401.2251 314.49 738.67 304 -1815.1640 -2215.5831 400.4191 313.86 647.28 305 -1817.9658 -2214.1588 396.1931 310.55 641.03 306 -1814.3963 -2210.2651 395.8688 310.29 726.96 307 -1816.6589 -2205.3154 388.6566 304.64 771.16 308 -1816.1546 -2200.8683 384.7137 301.55 852.54 309 -1816.5957 -2198.0086 381.4128 298.96 889.96 310 -1817.7119 -2197.0418 379.3299 297.33 886.20 311 -1816.9856 -2197.6585 380.6729 298.38 857.93 312 -1817.5316 -2199.1754 381.6438 299.14 781.13 313 -1818.8602 -2200.8566 381.9964 299.42 682.06 314 -1818.8547 -2202.1887 383.3340 300.47 585.22 315 -1822.3663 -2202.9098 380.5436 298.28 460.20 316 -1822.9398 -2203.0769 380.1371 297.96 380.40 317 -1822.2471 -2202.9874 380.7403 298.44 315.25 318 -1822.5050 -2202.9734 380.4684 298.22 259.99 319 -1819.9991 -2203.3553 383.3561 300.49 250.79 320 -1819.0067 -2204.2078 385.2011 301.93 243.65 321 -1818.4452 -2205.2251 386.7799 303.17 262.85 322 -1820.8533 -2205.8084 384.9550 301.74 289.49 323 -1823.4416 -2205.3018 381.8602 299.31 356.15 324 -1818.8373 -2203.3456 384.5083 301.39 507.04 325 -1818.0494 -2199.9000 381.8506 299.31 636.50 326 -1816.3875 -2195.4971 379.1095 297.16 807.12 327 -1820.3031 -2191.1853 370.8822 290.71 936.15 328 -1820.8066 -2188.2205 367.4140 287.99 1086.09 329 -1821.1327 -2187.4316 366.2989 287.12 1182.07 330 -1821.8264 -2188.8852 367.0588 287.71 1223.22 331 -1822.2887 -2192.1209 369.8322 289.89 1217.73 332 -1823.4206 -2196.5328 373.1122 292.46 1163.73 333 -1827.0218 -2201.5311 374.5092 293.55 1060.25 334 -1830.6766 -2206.4659 375.7893 294.56 943.32 335 -1829.3971 -2210.6109 381.2138 298.81 857.00 336 -1830.6465 -2213.2942 382.6477 299.93 748.54 337 -1828.0202 -2214.2939 386.2737 302.77 702.85 338 -1825.8666 -2213.9626 388.0959 304.20 662.51 339 -1825.1699 -2212.7943 387.6245 303.83 631.54 340 -1825.1798 -2211.1955 386.0157 302.57 614.49 341 -1826.4587 -2209.3921 382.9334 300.16 603.98 342 -1825.6316 -2207.5631 381.9315 299.37 627.67 343 -1825.6908 -2205.8875 380.1967 298.01 653.05 344 -1823.8806 -2204.5975 380.7169 298.42 708.37 345 -1822.3065 -2203.9628 381.6563 299.15 764.83 346 -1819.0678 -2204.1906 385.1228 301.87 838.40 347 -1816.5046 -2205.2546 388.7501 304.71 901.78 348 -1817.5884 -2206.7633 389.1749 305.05 943.63 349 -1814.4808 -2208.1566 393.6758 308.58 1035.91 350 -1815.4665 -2208.9082 393.4417 308.39 1096.82 351 -1813.6320 -2208.8404 395.2084 309.78 1204.66 352 -1816.8780 -2208.2017 391.3237 306.73 1269.86 353 -1817.9165 -2207.4566 389.5401 305.33 1360.56 354 -1819.0595 -2207.0480 387.9885 304.12 1424.16 355 -1819.9987 -2207.1404 387.1417 303.45 1465.39 356 -1815.9226 -2207.7118 391.7892 307.10 1516.52 357 -1816.4283 -2208.6527 392.2244 307.44 1494.50 358 -1818.9706 -2210.0586 391.0880 306.55 1451.49 359 -1821.7262 -2212.2588 390.5327 306.11 1388.17 360 -1825.9398 -2215.2944 389.3547 305.19 1292.07 361 -1825.8002 -2218.6834 392.8832 307.95 1221.07 362 -1824.6871 -2221.5556 396.8686 311.08 1148.90 363 -1822.4157 -2223.0397 400.6240 314.02 1107.26 364 -1821.7155 -2222.7384 401.0230 314.33 1086.60 365 -1820.7117 -2220.8206 400.1089 313.62 1109.58 366 -1821.4798 -2217.8307 396.3509 310.67 1146.61 367 -1822.4399 -2214.5265 392.0866 307.33 1200.23 368 -1819.8983 -2211.8283 391.9300 307.21 1267.95 369 -1820.3027 -2210.6144 390.3117 305.94 1268.06 370 -1821.7082 -2211.6239 389.9156 305.63 1220.48 371 -1823.4824 -2215.2312 391.7487 307.06 1116.84 372 -1823.2454 -2221.1317 397.8864 311.88 979.73 373 -1825.9811 -2228.2823 402.3012 315.34 787.96 374 -1824.4930 -2235.2059 410.7129 321.93 641.68 375 -1824.5530 -2240.5200 415.9670 326.05 502.78 376 -1827.0990 -2243.2440 416.1450 326.19 406.08 377 -1829.8078 -2243.2430 413.4352 324.06 378.45 378 -1831.0635 -2241.0562 409.9927 321.37 416.54 379 -1833.1730 -2237.4617 404.2887 316.89 487.55 380 -1836.3713 -2233.2621 396.8908 311.10 584.90 381 -1839.4936 -2229.1873 389.6937 305.45 701.39 382 -1840.1827 -2225.7423 385.5596 302.21 833.07 383 -1841.7202 -2223.1130 381.3928 298.95 938.00 384 -1839.4603 -2221.3257 381.8653 299.32 1055.20 385 -1841.3038 -2220.2820 378.9782 297.05 1111.72 386 -1839.9415 -2219.8519 379.9104 297.79 1189.27 387 -1840.3248 -2219.8038 379.4790 297.45 1230.49 388 -1837.5251 -2219.7346 382.2095 299.59 1296.68 389 -1836.1063 -2219.1211 383.0148 300.22 1350.96 390 -1836.5045 -2217.5174 381.0129 298.65 1417.90 391 -1840.6883 -2215.0375 374.3492 293.43 1487.34 392 -1838.0530 -2212.5361 374.4831 293.53 1630.67 393 -1838.5296 -2210.9386 372.4090 291.91 1724.81 394 -1840.1964 -2210.7358 370.5394 290.44 1809.15 395 -1843.0010 -2211.8596 368.8586 289.12 1874.59 396 -1844.3724 -2213.7114 369.3390 289.50 1941.17 397 -1840.3845 -2215.4533 375.0688 293.99 2030.76 398 -1844.3606 -2216.2239 371.8633 291.48 2038.86 399 -1843.1999 -2215.6045 372.4046 291.90 2109.77 400 -1839.5892 -2213.7016 374.1124 293.24 2171.67 401 -1840.8263 -2210.8230 369.9967 290.01 2179.29 402 -1836.6500 -2207.7152 371.0652 290.85 2228.32 403 -1832.4126 -2205.2170 372.8044 292.22 2236.50 404 -1834.3265 -2203.9595 369.6329 289.73 2178.88 405 -1834.9487 -2204.4215 369.4729 289.60 2130.63 406 -1833.0890 -2206.6266 373.5376 292.79 2075.62 407 -1831.8616 -2209.8663 378.0047 296.29 1996.37 408 -1830.9459 -2213.0050 382.0590 299.47 1919.90 409 -1832.1469 -2215.0767 382.9297 300.15 1842.58 410 -1832.2661 -2215.7458 383.4797 300.58 1795.17 411 -1828.9090 -2215.4232 386.5142 302.96 1773.92 412 -1828.3674 -2214.9706 386.6033 303.03 1709.64 413 -1827.9895 -2215.4576 387.4681 303.71 1627.45 414 -1832.0877 -2217.7547 385.6670 302.30 1474.88 415 -1832.8715 -2222.0685 389.1969 305.06 1323.70 416 -1832.0467 -2227.6528 395.6062 310.09 1149.58 417 -1831.1119 -2232.7784 401.6665 314.84 978.86 418 -1836.1559 -2235.4147 399.2587 312.95 810.27 419 -1837.0245 -2234.3336 397.3091 311.42 762.21 420 -1837.1107 -2229.7135 392.6028 307.73 773.75 421 -1838.6707 -2222.9146 384.2439 301.18 823.02 422 -1840.2719 -2216.0271 375.7552 294.53 896.51 423 -1839.7099 -2211.0375 371.3276 291.06 970.77 424 -1843.0147 -2209.0915 366.0768 286.94 973.73 425 -1843.7258 -2210.3237 366.5979 287.35 965.73 426 -1845.6240 -2213.9426 368.3186 288.70 905.21 427 -1849.0528 -2218.6203 369.5676 289.68 819.54 428 -1845.2550 -2223.1575 377.9026 296.21 788.33 429 -1847.5547 -2226.7623 379.2076 297.23 699.61 430 -1846.8977 -2229.2469 382.3492 299.70 670.79 431 -1847.2342 -2231.1651 383.9309 300.94 636.68 432 -1844.7123 -2233.2415 388.5292 304.54 628.04 433 -1849.5160 -2235.9444 386.4284 302.89 551.44 434 -1850.0888 -2239.3163 389.2275 305.09 524.39 435 -1850.1717 -2243.0354 392.8637 307.94 482.68 436 -1849.1015 -2246.4550 397.3535 311.46 451.06 437 -1846.7597 -2249.0855 402.3258 315.36 431.09 438 -1847.7196 -2250.7830 403.0634 315.93 386.94 439 -1841.2710 -2251.7294 410.4584 321.73 404.45 440 -1842.6108 -2252.0117 409.4009 320.90 329.99 441 -1839.0805 -2251.5187 412.4382 323.28 315.35 442 -1841.4147 -2249.9980 408.5833 320.26 247.53 443 -1841.8774 -2247.1213 405.2439 317.64 237.66 444 -1839.3566 -2242.7699 403.4133 316.21 278.09 445 -1838.4185 -2237.0646 398.6461 312.47 339.32 446 -1839.8756 -2230.4944 390.6188 306.18 427.23 447 -1835.8579 -2223.8001 387.9422 304.08 586.41 448 -1831.4464 -2217.5473 386.1009 302.64 737.60 449 -1829.8776 -2212.2090 382.3314 299.68 861.95 450 -1830.7090 -2208.4276 377.7186 296.07 957.38 451 -1830.3847 -2206.9636 376.5789 295.17 1032.81 452 -1830.5284 -2208.3548 377.8263 296.15 1057.04 453 -1829.9068 -2212.5889 382.6822 299.96 1044.48 454 -1830.7452 -2218.8566 388.1114 304.21 987.22 455 -1832.3666 -2225.5623 393.1957 308.20 921.41 456 -1834.4135 -2230.8933 396.4797 310.77 873.73 457 -1833.5643 -2233.6259 400.0616 313.58 882.90 458 -1835.2083 -2233.5568 398.3485 312.24 897.92 459 -1838.2269 -2231.3614 393.1344 308.15 933.88 460 -1836.1593 -2228.1385 391.9792 307.25 1014.73 461 -1837.9981 -2224.7022 386.7041 303.11 1041.47 462 -1836.8820 -2221.5051 384.6231 301.48 1093.76 463 -1837.2204 -2218.6628 381.4424 298.99 1118.61 464 -1838.0440 -2216.1536 378.1097 296.37 1144.69 465 -1837.9754 -2214.0969 376.1215 294.82 1178.60 466 -1838.5358 -2212.7303 374.1945 293.31 1201.66 467 -1837.4055 -2212.2967 374.8913 293.85 1231.91 468 -1839.3014 -2212.8801 373.5787 292.82 1226.42 469 -1836.4551 -2214.4030 377.9479 296.25 1258.63 470 -1838.3430 -2216.6110 378.2680 296.50 1236.94 471 -1839.9530 -2219.1921 379.2390 297.26 1231.10 472 -1842.8357 -2221.9399 379.1042 297.15 1210.62 473 -1844.0353 -2224.5238 380.4885 298.24 1202.73 474 -1842.8757 -2226.4103 383.5346 300.63 1206.93 475 -1841.1347 -2226.9279 385.7932 302.40 1219.36 476 -1844.4555 -2225.6141 381.1586 298.76 1214.52 477 -1845.3948 -2222.6904 377.2956 295.74 1262.05 478 -1842.8945 -2218.9561 376.0615 294.77 1327.20 479 -1841.1008 -2215.2686 374.1678 293.28 1363.51 480 -1841.2069 -2212.3043 371.0975 290.88 1371.27 481 -1843.1859 -2210.4553 367.2695 287.88 1355.63 482 -1842.1913 -2209.7682 367.5769 288.12 1356.04 483 -1839.0519 -2209.8340 370.7821 290.63 1359.60 484 -1839.7755 -2209.8570 370.0815 290.08 1341.90 485 -1843.9366 -2209.1440 365.2074 286.26 1337.56 486 -1841.8806 -2207.6358 365.7552 286.69 1415.52 487 -1839.0820 -2205.8430 366.7609 287.48 1494.91 488 -1842.7860 -2204.6088 361.8228 283.61 1529.18 489 -1843.3171 -2204.9366 361.6195 283.45 1596.33 490 -1842.5327 -2207.4211 364.8884 286.01 1639.04 491 -1844.7748 -2211.8799 367.1051 287.75 1631.58 492 -1848.5586 -2217.4840 368.9254 289.18 1606.51 493 -1845.8985 -2222.9802 377.0817 295.57 1628.35 494 -1846.6766 -2226.8324 380.1559 297.98 1616.14 495 -1846.0895 -2227.7150 381.6254 299.13 1656.67 496 -1847.6581 -2225.3213 377.6632 296.02 1712.94 497 -1847.0787 -2220.5877 373.5090 292.77 1818.89 498 -1849.1605 -2215.3757 366.2152 287.05 1900.77 499 -1851.3196 -2211.7756 360.4560 282.54 1966.39 500 -1851.9814 -2211.2822 359.3007 281.63 1997.58 Average Values for the Last 250 Out of 500 Dynamics Steps Simulation Time 1.0000 Picosecond Total Energy -1827.3294 Kcal/mole (+/- 14.2296) Potential Energy -2214.2142 Kcal/mole (+/- 13.4396) Kinetic Energy 386.8848 Kcal/mole (+/- 13.7325) Temperature 303.25 Kelvin (+/- 10.76) Pressure 982.88 Atmosphere (+/- 570.93) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 500 Dynamics Steps Current Time 1.0000 Picosecond Current Potential -2211.2822 Kcal/mole Current Kinetic 359.3007 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 2 Coordinate File anion.002 MD Step E Total E Potential E Kinetic Temp Pres 501 -1850.4649 -2214.2324 363.7674 285.13 1991.15 502 -1848.8520 -2219.7464 370.8944 290.72 1944.86 503 -1843.3718 -2226.0864 382.7146 299.98 1920.71 504 -1844.2491 -2231.2053 386.9562 303.31 1864.31 505 -1848.0911 -2233.3939 385.3028 302.01 1864.20 506 -1845.4639 -2232.0255 386.5616 303.00 1984.11 507 -1844.5650 -2227.3645 382.7995 300.05 2126.14 508 -1845.0890 -2220.6034 375.5144 294.34 2302.92 509 -1843.1894 -2213.7854 370.5960 290.48 2504.88 510 -1846.1643 -2208.9684 362.8041 284.38 2631.04 511 -1849.0893 -2207.6824 358.5931 281.08 2714.17 512 -1850.7900 -2210.4774 359.6874 281.93 2728.33 513 -1851.1804 -2216.7544 365.5739 286.55 2671.17 514 -1851.6565 -2224.9277 373.2712 292.58 2549.88 515 -1851.1116 -2232.8672 381.7557 299.23 2408.90 516 -1853.0669 -2238.5613 385.4943 302.16 2254.38 517 -1853.9595 -2240.7257 386.7662 303.16 2154.95 518 -1852.9649 -2239.1543 386.1894 302.71 2116.14 519 -1852.3803 -2234.5813 382.2010 299.58 2114.39 520 -1855.5678 -2228.4750 372.9073 292.30 2114.90 521 -1855.0545 -2222.6167 367.5623 288.11 2154.72 522 -1857.3707 -2218.2718 360.9010 282.89 2134.75 523 -1857.8374 -2216.0369 358.1995 280.77 2101.73 524 -1858.2585 -2215.9559 357.6974 280.37 2021.97 525 -1859.8226 -2217.7271 357.9044 280.54 1897.75 526 -1859.7110 -2220.9436 361.2326 283.15 1760.47 527 -1860.3096 -2225.0877 364.7782 285.92 1592.05 528 -1861.9346 -2229.4077 367.4731 288.04 1413.09 529 -1859.0835 -2232.9881 373.9046 293.08 1280.44 530 -1861.1099 -2234.8572 373.7473 292.95 1120.28 531 -1860.7195 -2234.3920 373.6725 292.90 1030.85 532 -1861.8890 -2231.6968 369.8078 289.87 954.88 533 -1859.4761 -2227.5717 368.0956 288.52 931.85 534 -1859.9757 -2223.2526 363.2768 284.75 876.40 535 -1857.4488 -2220.0799 362.6310 284.24 833.01 536 -1851.8232 -2218.9779 367.1547 287.79 764.44 537 -1851.3541 -2220.1111 368.7570 289.04 610.58 538 -1854.0738 -2223.1283 369.0545 289.28 425.41 539 -1852.9754 -2227.4722 374.4968 293.54 267.67 540 -1851.8727 -2232.3158 380.4431 298.20 101.71 541 -1852.7409 -2236.5705 383.8297 300.86 -54.37 542 -1852.7961 -2239.3375 386.5414 302.98 -158.20 543 -1851.3777 -2240.2094 388.8317 304.78 -208.99 544 -1850.3198 -2239.2579 388.9381 304.86 -226.42 545 -1848.5397 -2236.9501 388.4104 304.45 -208.04 546 -1848.1162 -2233.9740 385.8577 302.45 -189.71 547 -1847.7651 -2231.1008 383.3357 300.47 -171.27 548 -1848.1889 -2228.9712 380.7823 298.47 -175.09 549 -1847.6266 -2227.7789 380.1524 297.98 -190.23 550 -1849.4949 -2227.0560 377.5611 295.94 -240.31 551 -1849.6837 -2225.9046 376.2209 294.89 -266.76 552 -1847.6898 -2223.4983 375.8084 294.57 -263.83 553 -1844.8518 -2219.5259 374.6741 293.68 -233.78 554 -1844.4359 -2214.4548 370.0189 290.03 -197.37 555 -1844.0760 -2209.4317 365.3557 286.38 -141.16 556 -1842.6040 -2205.7518 363.1477 284.65 -85.37 557 -1844.1821 -2204.3356 360.1535 282.30 -78.75 558 -1842.6200 -2205.5814 362.9615 284.50 -68.84 559 -1841.6673 -2209.2488 367.5815 288.12 -98.78 560 -1841.8386 -2214.4553 372.6166 292.07 -144.43 561 -1844.6159 -2219.9414 375.3255 294.19 -195.19 562 -1844.1768 -2224.3825 380.2057 298.02 -186.46 563 -1842.3158 -2226.6563 384.3405 301.26 -139.03 564 -1842.6381 -2226.0211 383.3830 300.51 -66.62 565 -1841.3962 -2222.5360 381.1398 298.75 63.30 566 -1844.3957 -2217.1063 372.7106 292.14 177.54 567 -1845.3429 -2211.3297 365.9868 286.87 314.21 568 -1841.0476 -2206.8732 365.8256 286.75 446.59 569 -1841.1280 -2204.7220 363.5941 285.00 482.75 570 -1838.7321 -2205.0803 366.3482 287.16 506.13 571 -1835.8323 -2207.4182 371.5859 291.26 490.44 572 -1836.0728 -2210.6726 374.5998 293.62 435.18 573 -1834.4514 -2213.7509 379.2994 297.31 408.93 574 -1835.6997 -2215.9119 380.2122 298.02 376.93 575 -1833.1512 -2216.9998 383.8486 300.87 410.61 576 -1831.2478 -2217.4685 386.2207 302.73 451.16 577 -1828.3804 -2218.0399 389.6594 305.43 514.01 578 -1829.5642 -2219.3321 389.7678 305.51 545.19 579 -1831.8787 -2221.5191 389.6404 305.41 574.14 580 -1829.1621 -2224.1981 395.0360 309.64 631.21 581 -1827.9666 -2226.3523 398.3857 312.27 653.89 582 -1826.7185 -2226.8543 400.1357 313.64 687.72 583 -1827.4667 -2225.2412 397.7745 311.79 717.00 584 -1829.1084 -2221.9535 392.8452 307.92 752.76 585 -1828.1061 -2218.0688 389.9627 305.66 804.46 586 -1828.2971 -2214.7484 386.4513 302.91 822.68 587 -1829.8181 -2212.9981 383.1799 300.35 811.65 588 -1827.9020 -2213.5117 385.6097 302.25 798.95 589 -1831.6192 -2216.3562 384.7370 301.57 704.57 590 -1828.1575 -2220.9638 392.8064 307.89 658.88 591 -1829.3199 -2226.2927 396.9728 311.16 547.55 592 -1826.6692 -2231.0584 404.3892 316.97 491.68 593 -1822.6131 -2234.4045 411.7914 322.77 459.38 594 -1823.1869 -2235.9425 412.7556 323.53 425.84 595 -1821.4230 -2235.8244 414.4014 324.82 462.94 596 -1828.4238 -2234.3464 405.9226 318.17 464.31 597 -1826.1717 -2231.8216 405.6499 317.96 592.08 598 -1824.8259 -2228.4583 403.6325 316.38 705.00 599 -1823.3970 -2224.4343 401.0374 314.35 838.79 600 -1820.3411 -2220.0550 399.7139 313.31 992.31 601 -1819.8021 -2215.5467 395.7446 310.20 1124.53 602 -1821.3517 -2211.1763 389.8246 305.56 1248.27 603 -1824.5222 -2207.4576 382.9355 300.16 1356.40 604 -1826.2734 -2205.0128 378.7394 296.87 1454.01 605 -1826.5924 -2204.1199 377.5275 295.92 1518.67 606 -1826.0078 -2204.5402 378.5324 296.71 1545.09 607 -1820.8054 -2205.8243 385.0190 301.79 1565.85 608 -1819.2940 -2207.5624 388.2685 304.34 1514.58 609 -1820.8932 -2209.4875 388.5943 304.59 1430.50 610 -1824.2586 -2211.5064 387.2479 303.54 1324.19 611 -1818.1857 -2213.5659 395.3802 309.91 1274.49 612 -1815.1062 -2215.4124 400.3062 313.77 1164.59 613 -1812.8708 -2216.6611 403.7903 316.50 1067.32 614 -1813.8649 -2217.2401 403.3752 316.18 966.77 615 -1812.2146 -2217.4216 405.2069 317.61 912.55 616 -1808.8633 -2217.5396 408.6764 320.33 870.28 617 -1808.1286 -2217.6141 409.4855 320.97 806.52 618 -1810.9149 -2217.3753 406.4604 318.60 728.31 619 -1811.5964 -2216.4982 404.9018 317.37 680.21 620 -1814.7949 -2214.7342 399.9393 313.48 612.88 621 -1810.5122 -2212.1445 401.6323 314.81 615.22 622 -1814.8431 -2209.0651 394.2220 309.00 536.30 623 -1811.1700 -2206.3292 395.1592 309.74 545.28 624 -1812.2080 -2204.9245 392.7165 307.82 483.51 625 -1810.2816 -2205.5798 395.2982 309.85 441.32 626 -1809.4741 -2208.4194 398.9453 312.71 363.27 627 -1805.8498 -2212.7257 406.8759 318.92 302.92 628 -1806.7294 -2217.1339 410.4046 321.69 214.81 629 -1803.6214 -2220.0443 416.4228 326.41 206.23 630 -1803.3830 -2220.1156 416.7326 326.65 216.57 631 -1808.1451 -2216.5948 408.4497 320.16 263.01 632 -1803.1948 -2209.9201 406.7253 318.80 449.81 633 -1803.1665 -2201.3262 398.1597 312.09 604.33 634 -1801.1657 -2192.8027 391.6371 306.98 798.25 635 -1800.8879 -2186.5319 385.6441 302.28 949.02 636 -1802.4362 -2184.2241 381.7879 299.26 1038.75 637 -1800.8312 -2186.5383 385.7072 302.33 1084.53 638 -1801.6752 -2192.7079 391.0328 306.50 1030.17 639 -1801.3491 -2200.7462 399.3971 313.06 939.87 640 -1800.7639 -2208.3080 407.5441 319.45 824.70 641 -1798.5117 -2213.5320 415.0202 325.31 724.47 642 -1798.8872 -2215.6022 416.7150 326.63 619.53 643 -1801.1462 -2214.7953 413.6490 324.23 535.01 644 -1801.6998 -2212.2588 410.5590 321.81 484.86 645 -1799.6271 -2209.4257 409.7986 321.21 448.81 646 -1801.1238 -2207.4545 406.3307 318.49 368.70 647 -1796.9518 -2206.9766 410.0249 321.39 326.61 648 -1797.1387 -2207.7357 410.5970 321.84 220.15 649 -1798.4529 -2208.6445 410.1916 321.52 123.22 650 -1799.6026 -2208.3985 408.7959 320.43 55.72 651 -1802.5459 -2206.0742 403.5283 316.30 17.71 652 -1808.1941 -2201.6178 393.4237 308.38 15.06 653 -1806.5547 -2195.8829 389.3282 305.17 108.79 654 -1810.6851 -2189.9599 379.2749 297.29 151.97 655 -1808.4627 -2185.0248 376.5621 295.16 254.39 656 -1806.8488 -2181.8868 375.0380 293.97 306.49 657 -1806.7933 -2180.8601 374.0668 293.21 314.64 658 -1808.0110 -2181.8866 373.8755 293.06 278.86 659 -1808.5184 -2184.6271 376.1087 294.81 213.85 660 -1809.0023 -2188.5097 379.5074 297.47 117.66 661 -1808.2681 -2192.7722 384.5040 301.39 16.94 662 -1807.9003 -2196.5185 388.6181 304.61 -83.36 663 -1808.5774 -2198.7898 390.2124 305.86 -160.81 664 -1808.3403 -2198.7737 390.4334 306.03 -180.87 665 -1810.1500 -2196.0165 385.8664 302.45 -162.45 666 -1809.0657 -2190.7496 381.6839 299.18 -62.75 667 -1808.7555 -2183.9833 375.2277 294.12 54.88 668 -1806.9428 -2177.3698 370.4270 290.35 189.98 669 -1805.5607 -2172.6590 367.0982 287.74 287.05 670 -1807.8797 -2171.0956 363.2159 284.70 303.50 671 -1809.3822 -2173.1522 363.7700 285.13 270.49 672 -1810.1115 -2178.4989 368.3874 288.75 172.00 673 -1808.4846 -2186.0910 377.6063 295.98 32.84 674 -1810.8008 -2194.3210 383.5202 300.62 -172.68 675 -1811.8139 -2201.3315 389.5176 305.32 -350.58 676 -1810.7586 -2205.6635 394.9049 309.54 -483.44 677 -1808.7711 -2206.5522 397.7811 311.79 -560.55 678 -1807.7492 -2204.1304 396.3812 310.70 -584.35 679 -1807.3846 -2199.3345 391.9499 307.22 -556.24 680 -1806.6099 -2193.4696 386.8597 303.23 -489.35 681 -1804.6112 -2187.6712 383.0600 300.25 -401.15 682 -1802.6486 -2182.6239 379.9752 297.84 -314.79 683 -1803.1731 -2178.6328 375.4598 294.30 -247.47 684 -1805.0005 -2175.8496 370.8491 290.68 -184.13 685 -1804.3864 -2174.3836 369.9971 290.02 -104.90 686 -1804.7873 -2174.3262 369.5390 289.66 -50.34 687 -1804.7126 -2175.9566 371.2440 290.99 -4.29 688 -1804.4867 -2179.8005 375.3138 294.18 15.03 689 -1800.3577 -2186.2295 385.8718 302.46 23.88 690 -1801.8938 -2194.8683 392.9745 308.03 -58.48 691 -1804.6935 -2204.2857 399.5922 313.21 -152.04 692 -1804.2458 -2212.4774 408.2317 319.98 -214.84 693 -1803.9919 -2217.3863 413.3944 324.03 -259.16 694 -1804.1208 -2217.6673 413.5465 324.15 -251.47 695 -1806.7210 -2213.3721 406.6511 318.75 -201.91 696 -1808.0526 -2205.9843 397.9317 311.91 -92.92 697 -1807.2388 -2197.8113 390.5725 306.14 38.14 698 -1806.7407 -2191.1404 384.3997 301.30 140.83 699 -1804.9375 -2187.5608 382.6233 299.91 212.15 700 -1806.2283 -2187.3921 381.1637 298.77 206.89 701 -1805.9028 -2189.6544 383.7515 300.80 183.20 702 -1807.8338 -2192.5217 384.6880 301.53 119.23 703 -1808.3045 -2194.1248 385.8203 302.42 83.00 704 -1811.4775 -2193.3602 381.8828 299.33 51.72 705 -1810.4548 -2190.3048 379.8500 297.74 93.34 706 -1808.7202 -2186.0504 377.3302 295.76 147.57 707 -1808.0910 -2182.1750 374.0840 293.22 195.02 708 -1805.7833 -2180.2078 374.4245 293.49 240.78 709 -1805.0517 -2181.0287 375.9770 294.70 238.88 710 -1804.5468 -2184.6519 380.1052 297.94 207.38 711 -1807.0004 -2190.3055 383.3051 300.45 130.73 712 -1804.1707 -2196.6363 392.4656 307.63 93.99 713 -1804.6878 -2202.0152 397.3274 311.44 29.80 714 -1806.4735 -2204.9767 398.5032 312.36 5.49 715 -1807.8346 -2205.1181 397.2835 311.40 34.03 716 -1807.3777 -2203.2684 395.8907 310.31 108.44 717 -1808.6719 -2200.9858 392.3139 307.51 174.26 718 -1805.2481 -2199.7712 394.5231 309.24 265.45 719 -1808.2471 -2200.2921 392.0450 307.30 267.35 720 -1811.8865 -2202.3421 390.4556 306.05 261.13 721 -1811.2433 -2205.2159 393.9726 308.81 267.46 722 -1815.2852 -2207.8422 392.5570 307.70 218.45 723 -1815.1383 -2209.1647 394.0264 308.85 225.39 724 -1814.9234 -2208.4608 393.5373 308.47 240.79 725 -1816.3226 -2205.3634 389.0408 304.94 279.87 726 -1816.0480 -2200.1620 384.1140 301.08 376.32 727 -1814.0092 -2193.8479 379.8386 297.73 510.87 728 -1814.6491 -2187.9625 373.3134 292.61 631.34 729 -1814.6659 -2184.2708 369.6048 289.71 748.02 730 -1813.8731 -2183.9610 370.0879 290.09 825.71 731 -1813.9689 -2187.0124 373.0435 292.40 843.53 732 -1814.7462 -2192.1971 377.4509 295.86 820.00 733 -1813.5193 -2197.6541 384.1349 301.10 797.54 734 -1810.7446 -2201.6305 390.8859 306.39 789.89 735 -1810.6362 -2203.0455 392.4093 307.58 790.53 736 -1811.2207 -2201.8979 390.6771 306.22 838.99 737 -1814.0780 -2199.1834 385.1054 301.86 909.97 738 -1815.8270 -2196.3535 380.5265 298.27 1015.14 739 -1816.8355 -2194.6721 377.8365 296.16 1118.05 740 -1819.3933 -2194.8525 375.4591 294.30 1186.81 741 -1819.1339 -2197.1122 377.9784 296.27 1248.78 742 -1815.1285 -2201.1854 386.0569 302.60 1289.41 743 -1816.5162 -2206.2183 389.7022 305.46 1245.34 744 -1816.3174 -2211.0243 394.7069 309.38 1212.86 745 -1816.9644 -2214.5731 397.6087 311.66 1165.98 746 -1814.4059 -2216.2267 401.8208 314.96 1155.26 747 -1813.0866 -2215.9788 402.8922 315.80 1138.48 748 -1812.5760 -2214.3942 401.8182 314.96 1131.56 749 -1811.5821 -2212.3692 400.7872 314.15 1131.33 750 -1815.9326 -2210.6174 394.6848 309.37 1080.05 Average Values for the Last 250 Out of 750 Dynamics Steps Simulation Time 1.5000 Picosecond Total Energy -1822.9856 Kcal/mole (+/- 18.8698) Potential Energy -2208.9685 Kcal/mole (+/- 16.1192) Kinetic Energy 385.9828 Kcal/mole (+/- 14.1259) Temperature 302.55 Kelvin (+/- 11.07) Pressure 599.89 Atmosphere (+/- 725.27) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 750 Dynamics Steps Current Time 1.5000 Picosecond Current Potential -2210.6174 Kcal/mole Current Kinetic 394.6848 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 3 Coordinate File anion.003 MD Step E Total E Potential E Kinetic Temp Pres 751 -1813.1035 -2209.5014 396.3979 310.71 1080.38 752 -1816.0418 -2208.7956 392.7538 307.85 995.60 753 -1815.6336 -2207.8966 392.2630 307.47 951.79 754 -1815.5403 -2206.1841 390.6437 306.20 906.55 755 -1811.9518 -2203.2536 391.3018 306.71 915.90 756 -1811.6439 -2199.2096 387.5656 303.79 925.63 757 -1809.8339 -2194.8592 385.0254 301.79 989.78 758 -1809.7716 -2191.3896 381.6180 299.12 1049.77 759 -1808.9339 -2189.7784 380.8445 298.52 1114.57 760 -1811.2231 -2190.2957 379.0727 297.13 1136.72 761 -1811.7315 -2192.4951 380.7636 298.45 1164.82 762 -1812.6641 -2195.6399 382.9758 300.19 1174.73 763 -1815.7366 -2199.1772 383.4406 300.55 1168.13 764 -1815.7855 -2202.9783 387.1928 303.49 1187.61 765 -1813.0768 -2206.9949 393.9181 308.77 1212.84 766 -1813.1241 -2210.8487 397.7246 311.75 1209.49 767 -1811.9913 -2214.0526 402.0613 315.15 1230.81 768 -1811.0680 -2216.4115 405.3435 317.72 1254.39 769 -1809.8398 -2218.0880 408.2481 320.00 1283.98 770 -1810.2255 -2219.4483 409.2229 320.76 1294.90 771 -1812.4276 -2220.7162 408.2887 320.03 1285.87 772 -1813.1292 -2221.7314 408.6022 320.28 1281.24 773 -1815.1951 -2221.8868 406.6917 318.78 1259.73 774 -1814.4415 -2220.4637 406.0223 318.25 1278.68 775 -1817.7322 -2217.1456 399.4133 313.07 1287.10 776 -1819.7890 -2212.5373 392.7483 307.85 1344.69 777 -1818.3504 -2208.0826 389.7321 305.48 1429.53 778 -1818.1445 -2205.2956 387.1510 303.46 1473.56 779 -1817.4471 -2205.1454 387.6983 303.89 1483.27 780 -1817.7609 -2207.6446 389.8837 305.60 1432.61 781 -1818.4120 -2211.8159 393.4040 308.36 1340.94 782 -1820.9721 -2216.0522 395.0801 309.68 1220.18 783 -1819.1693 -2218.7182 399.5489 313.18 1152.92 784 -1818.1129 -2218.7465 400.6336 314.03 1106.06 785 -1816.3770 -2216.0364 399.6594 313.27 1117.64 786 -1816.0755 -2211.4569 395.3814 309.91 1158.76 787 -1815.3575 -2206.2351 390.8776 306.38 1230.48 788 -1818.7881 -2201.3028 382.5147 299.83 1276.05 789 -1820.9753 -2197.1624 376.1871 294.87 1339.98 790 -1822.1541 -2193.9246 371.7705 291.41 1397.74 791 -1823.0886 -2191.5002 368.4115 288.77 1444.48 792 -1823.7588 -2189.8818 366.1230 286.98 1483.44 793 -1822.3986 -2189.2847 366.8861 287.58 1524.50 794 -1824.9224 -2190.0504 365.1280 286.20 1516.62 795 -1824.0432 -2192.5544 368.5113 288.85 1527.48 796 -1821.5543 -2196.9190 375.3646 294.22 1516.76 797 -1819.6391 -2202.6059 382.9668 300.18 1479.38 798 -1821.6948 -2208.4248 386.7300 303.13 1413.48 799 -1820.7059 -2212.9583 392.2524 307.46 1399.84 800 -1821.2784 -2215.1576 393.8793 308.73 1395.36 801 -1819.7224 -2214.7579 395.0355 309.64 1447.36 802 -1823.8416 -2212.3635 388.5219 304.54 1476.21 803 -1821.1260 -2209.0323 387.9063 304.05 1580.71 804 -1828.0511 -2205.4627 377.4116 295.83 1585.42 805 -1829.3713 -2202.0188 372.6475 292.09 1655.61 806 -1829.7451 -2198.8316 369.0865 289.30 1697.81 807 -1830.6187 -2195.9033 365.2846 286.32 1717.30 808 -1830.2368 -2193.3781 363.1414 284.64 1728.65 809 -1825.7816 -2191.5054 365.7238 286.67 1743.16 810 -1823.8610 -2190.4370 366.5760 287.33 1705.13 811 -1827.2415 -2190.2752 363.0336 284.56 1623.60 812 -1829.6843 -2191.2157 361.5314 283.38 1556.29 813 -1828.2198 -2193.2859 365.0661 286.15 1504.00 814 -1824.7457 -2195.9842 371.2385 290.99 1451.39 815 -1823.2643 -2198.3118 375.0475 293.97 1390.46 816 -1822.8976 -2199.1956 376.2980 294.95 1354.44 817 -1817.9639 -2198.0099 380.0461 297.89 1388.17 818 -1815.1514 -2194.8096 379.6582 297.59 1420.87 819 -1817.4738 -2190.5258 373.0520 292.41 1442.49 820 -1816.1151 -2186.8729 370.7578 290.61 1501.64 821 -1816.5002 -2185.4514 368.9511 289.20 1504.41 822 -1812.5511 -2187.1429 374.5917 293.62 1499.59 823 -1812.5580 -2191.7834 379.2253 297.25 1407.98 824 -1815.2533 -2198.1699 382.9166 300.14 1284.87 825 -1811.2283 -2204.5952 393.3669 308.33 1219.41 826 -1809.0564 -2209.2726 400.2162 313.70 1143.92 827 -1807.1048 -2210.8797 403.7748 316.49 1124.63 828 -1807.9546 -2209.3353 401.3807 314.61 1141.06 829 -1812.5619 -2205.7713 393.2094 308.21 1178.03 830 -1812.7132 -2201.9906 389.2773 305.13 1264.30 831 -1813.2485 -2199.3980 386.1495 302.68 1304.64 832 -1816.3225 -2198.4397 382.1172 299.52 1286.89 833 -1816.6740 -2198.6472 381.9732 299.40 1258.69 834 -1819.2541 -2198.9185 379.6643 297.59 1180.33 835 -1821.4313 -2198.2822 376.8509 295.39 1107.10 836 -1821.7637 -2196.6818 374.9181 293.87 1045.73 837 -1818.5930 -2195.0054 376.4124 295.04 994.78 838 -1816.3906 -2194.5289 378.1383 296.40 901.63 839 -1818.8233 -2196.2756 377.4523 295.86 746.28 840 -1817.2549 -2200.5621 383.3072 300.45 602.48 841 -1816.8388 -2206.6447 389.8058 305.54 416.19 842 -1816.0641 -2212.7600 396.6958 310.94 246.81 843 -1816.9665 -2216.8807 399.9142 313.47 107.72 844 -1820.0737 -2217.5537 397.4800 311.56 27.50 845 -1821.3490 -2214.6779 393.3290 308.30 41.85 846 -1819.0831 -2209.5027 390.4196 306.02 129.99 847 -1815.6861 -2203.9212 388.2351 304.31 239.41 848 -1817.0695 -2199.7083 382.6388 299.92 306.82 849 -1816.1949 -2198.0123 381.8174 299.28 379.26 850 -1817.9773 -2198.8683 380.8911 298.55 389.65 851 -1816.8592 -2201.2598 384.4007 301.31 404.38 852 -1816.4015 -2203.6587 387.2572 303.54 399.91 853 -1813.6438 -2204.7410 391.0971 306.55 432.22 854 -1811.1571 -2204.0078 392.8507 307.93 486.94 855 -1810.5888 -2201.8608 391.2720 306.69 561.22 856 -1807.9121 -2199.3481 391.4360 306.82 676.63 857 -1806.9259 -2197.5258 390.5999 306.16 776.42 858 -1808.6607 -2197.0204 388.3597 304.41 852.86 859 -1806.2685 -2197.8777 391.6092 306.96 951.94 860 -1808.7510 -2199.3932 390.6423 306.20 992.38 861 -1809.3444 -2200.3845 391.0400 306.51 1067.34 862 -1811.4790 -2199.7831 388.3041 304.36 1145.21 863 -1807.2964 -2197.0828 389.7864 305.53 1301.27 864 -1807.2147 -2192.4890 385.2744 301.99 1430.65 865 -1805.5311 -2187.0267 381.4955 299.03 1594.18 866 -1801.8608 -2182.2491 380.3884 298.16 1751.03 867 -1802.1858 -2179.5948 377.4090 295.82 1835.17 868 -1799.7679 -2180.0046 380.2367 298.04 1899.56 869 -1795.2775 -2183.4684 388.1908 304.28 1916.47 870 -1793.2086 -2188.8494 395.6407 310.12 1875.74 871 -1796.8275 -2194.4032 397.5758 311.63 1801.60 872 -1799.5724 -2198.8056 399.2332 312.93 1778.96 873 -1799.9440 -2201.7682 401.8242 314.96 1805.81 874 -1801.9134 -2203.6854 401.7719 314.92 1845.13 875 -1803.2695 -2205.0211 401.7516 314.91 1914.06 876 -1804.0825 -2205.7932 401.7107 314.87 1994.92 877 -1802.2194 -2205.4310 403.2116 316.05 2102.57 878 -1802.7495 -2203.0933 400.3437 313.80 2201.06 879 -1804.2317 -2198.3445 394.1128 308.92 2326.15 880 -1807.7001 -2191.7436 384.0435 301.03 2460.98 881 -1804.1445 -2184.8764 380.7319 298.43 2651.84 882 -1807.9206 -2179.5382 371.6175 291.29 2738.25 883 -1805.7900 -2177.3025 371.5125 291.20 2837.03 884 -1807.5824 -2178.7975 371.2152 290.97 2817.02 885 -1807.7345 -2183.5711 375.8367 294.59 2752.84 886 -1805.2134 -2190.4549 385.2415 301.96 2648.18 887 -1806.0251 -2197.8517 391.8266 307.13 2481.88 888 -1809.4529 -2204.2075 394.7546 309.42 2309.61 889 -1809.9511 -2208.5800 398.6290 312.46 2190.06 890 -1810.9122 -2210.7320 399.8198 313.39 2088.10 891 -1812.1438 -2211.0218 398.8779 312.65 2013.68 892 -1811.4993 -2210.2175 398.7182 312.53 1968.01 893 -1815.2517 -2208.9689 393.7173 308.61 1885.29 894 -1817.9134 -2207.5698 389.6564 305.42 1820.53 895 -1816.1617 -2205.9763 389.8146 305.55 1780.55 896 -1815.6538 -2203.9992 388.3454 304.40 1724.19 897 -1816.8497 -2201.8713 385.0216 301.79 1675.47 898 -1814.5799 -2200.4404 385.8606 302.45 1669.77 899 -1816.4181 -2200.5479 384.1298 301.09 1626.72 900 -1817.0980 -2202.5742 385.4762 302.15 1601.63 901 -1814.6712 -2206.2860 391.6148 306.96 1587.93 902 -1818.6026 -2210.7653 392.1628 307.39 1519.29 903 -1819.4616 -2214.8065 395.3450 309.88 1508.36 904 -1823.7358 -2217.4317 393.6959 308.59 1488.97 905 -1823.7757 -2218.0658 394.2901 309.06 1544.70 906 -1824.9475 -2216.6537 391.7062 307.03 1611.24 907 -1825.9628 -2213.5617 387.5989 303.81 1709.80 908 -1828.3859 -2209.5890 381.2031 298.80 1810.27 909 -1828.6576 -2205.8295 377.1719 295.64 1923.71 910 -1829.6284 -2203.4084 373.7800 292.98 1996.03 911 -1830.6054 -2203.1898 372.5844 292.04 2024.70 912 -1831.4714 -2205.4158 373.9444 293.11 2000.71 913 -1828.0914 -2209.5183 381.4268 298.97 1960.35 914 -1830.4835 -2214.2977 383.8142 300.85 1838.75 915 -1831.6809 -2218.5122 386.8313 303.21 1744.87 916 -1833.2603 -2221.4756 388.2153 304.30 1657.37 917 -1836.1630 -2222.9751 386.8121 303.20 1578.23 918 -1836.2624 -2223.2754 387.0131 303.35 1534.45 919 -1836.4778 -2222.9290 386.4511 302.91 1481.98 920 -1834.2358 -2222.6238 388.3881 304.43 1440.02 921 -1834.3090 -2223.0484 388.7394 304.71 1357.20 922 -1836.0739 -2224.7390 388.6651 304.65 1249.29 923 -1834.1471 -2227.9080 393.7608 308.64 1152.98 924 -1835.3303 -2232.1269 396.7966 311.02 1012.13 925 -1835.0287 -2236.3336 401.3050 314.56 904.56 926 -1836.4738 -2239.2180 402.7442 315.68 815.86 927 -1835.3135 -2239.6173 404.3038 316.91 809.65 928 -1834.9129 -2237.0271 402.1143 315.19 856.31 929 -1833.9679 -2231.8624 397.8945 311.88 970.61 930 -1833.9307 -2225.3225 391.3918 306.79 1116.52 931 -1832.3752 -2218.8231 386.4479 302.91 1289.92 932 -1835.1723 -2213.3548 378.1825 296.43 1418.88 933 -1833.4932 -2209.3756 375.8824 294.63 1574.77 934 -1832.9685 -2206.7119 373.7434 292.95 1684.69 935 -1830.8947 -2204.8128 373.9180 293.09 1790.40 936 -1831.0429 -2203.1400 372.0970 291.66 1857.23 937 -1829.9632 -2201.6041 371.6409 291.30 1920.60 938 -1831.2664 -2200.7824 369.5160 289.64 1932.16 939 -1829.1984 -2201.7403 372.5420 292.01 1928.56 940 -1827.7374 -2205.2912 377.5538 295.94 1844.30 941 -1824.5587 -2211.1256 386.5669 303.00 1712.41 942 -1821.8693 -2217.5737 395.7044 310.17 1533.29 943 -1819.3072 -2222.2168 402.9096 315.81 1359.65 944 -1816.8921 -2223.2031 406.3110 318.48 1226.87 945 -1814.1231 -2220.1441 406.0210 318.25 1155.22 946 -1815.7132 -2214.1481 398.4349 312.31 1104.96 947 -1817.1669 -2207.3673 390.2004 305.85 1105.39 948 -1817.5019 -2202.1372 384.6353 301.49 1120.77 949 -1817.9230 -2200.1663 382.2433 299.61 1116.85 950 -1817.1841 -2202.0014 384.8173 301.63 1095.15 951 -1819.3157 -2206.7466 387.4309 303.68 1029.86 952 -1817.9376 -2212.3777 394.4402 309.17 1003.47 953 -1815.7239 -2216.6141 400.8901 314.23 1005.16 954 -1815.7201 -2217.8055 402.0853 315.17 1046.10 955 -1813.8932 -2215.7076 401.8144 314.95 1167.43 956 -1816.8672 -2211.2850 394.4178 309.16 1291.33 957 -1815.5238 -2206.1446 390.6208 306.18 1476.17 958 -1813.4278 -2201.7876 388.3597 304.41 1635.98 959 -1813.0379 -2199.2053 386.1673 302.69 1744.45 960 -1814.1442 -2198.7895 384.6453 301.50 1799.10 961 -1815.0450 -2200.3155 385.2705 301.99 1810.83 962 -1810.7870 -2203.1111 392.3241 307.52 1819.74 963 -1811.3505 -2206.2661 394.9156 309.55 1755.24 964 -1810.9881 -2208.9853 397.9972 311.96 1713.27 965 -1809.9453 -2210.8900 400.9447 314.27 1682.49 966 -1810.7782 -2211.8616 401.0834 314.38 1650.57 967 -1812.6056 -2212.0547 399.4492 313.10 1631.23 968 -1810.1759 -2211.8595 401.6836 314.85 1651.61 969 -1810.1358 -2211.6254 401.4896 314.70 1636.55 970 -1810.1757 -2211.5223 401.3466 314.59 1621.93 971 -1805.9662 -2211.4707 405.5045 317.85 1630.27 972 -1804.6469 -2210.9840 406.3372 318.50 1604.35 973 -1802.9318 -2209.4957 406.5639 318.68 1607.91 974 -1805.6645 -2206.7835 401.1190 314.41 1603.17 975 -1807.3544 -2203.1611 395.8067 310.25 1647.39 976 -1809.1734 -2199.3130 390.1395 305.80 1705.77 977 -1810.0122 -2195.9789 385.9667 302.53 1780.47 978 -1807.2892 -2193.7282 386.4390 302.90 1876.07 979 -1809.0377 -2192.7534 383.7156 300.77 1920.45 980 -1811.2965 -2193.0197 381.7231 299.21 1968.39 981 -1815.8380 -2194.3793 378.5413 296.71 1989.65 982 -1815.5894 -2196.5280 380.9385 298.59 2037.31 983 -1818.3733 -2198.9135 380.5402 298.28 2033.37 984 -1819.0289 -2200.8948 381.8658 299.32 2048.54 985 -1815.3833 -2202.1545 386.7712 303.16 2083.57 986 -1817.6678 -2202.6625 384.9947 301.77 2058.58 987 -1816.1635 -2202.7555 386.5920 303.02 2074.41 988 -1814.3303 -2202.8897 388.5594 304.56 2062.32 989 -1817.9902 -2203.2330 385.2427 301.97 1992.39 990 -1819.7553 -2203.7762 384.0209 301.01 1941.56 991 -1818.1019 -2204.3760 386.2741 302.77 1898.49 992 -1821.3611 -2204.8112 383.4501 300.56 1804.42 993 -1820.9012 -2205.2519 384.3507 301.27 1750.84 994 -1818.1805 -2206.2925 388.1120 304.21 1683.82 995 -1817.0646 -2208.4308 391.3662 306.77 1569.57 996 -1819.6305 -2211.7192 392.0887 307.33 1402.39 997 -1819.4498 -2215.6419 396.1922 310.55 1242.76 998 -1817.4553 -2219.2468 401.7915 314.94 1080.68 999 -1814.1835 -2221.5317 407.3482 319.29 941.10 1000 -1810.7931 -2222.0156 411.2225 322.33 836.20 Average Values for the Last 250 Out of 1000 Dynamics Steps Simulation Time 2.0000 Picosecond Total Energy -1817.0968 Kcal/mole (+/- 8.7580) Potential Energy -2205.1523 Kcal/mole (+/- 11.1410) Kinetic Energy 388.0555 Kcal/mole (+/- 10.7228) Temperature 304.17 Kelvin (+/- 8.40) Pressure 1444.76 Atmosphere (+/- 493.81) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1000 Dynamics Steps Current Time 2.0000 Picosecond Current Potential -2222.0156 Kcal/mole Current Kinetic 411.2225 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 4 Coordinate File anion.004 MD Step E Total E Potential E Kinetic Temp Pres 1001 -1811.4408 -2220.9507 409.5099 320.99 745.06 1002 -1810.8299 -2219.2049 408.3750 320.10 711.94 1003 -1807.8075 -2217.7565 409.9490 321.33 711.42 1004 -1808.1621 -2217.1311 408.9690 320.56 687.23 1005 -1808.7057 -2217.2358 408.5301 320.22 676.04 1006 -1808.2544 -2217.3309 409.0765 320.65 677.18 1007 -1808.6388 -2216.2566 407.6179 319.50 685.18 1008 -1807.6750 -2213.2157 405.5407 317.88 734.92 1009 -1810.4709 -2208.4565 397.9856 311.95 784.55 1010 -1810.4700 -2203.4101 392.9401 308.00 881.88 1011 -1813.1949 -2199.8963 386.7014 303.11 937.96 1012 -1815.0738 -2199.2759 384.2022 301.15 973.29 1013 -1814.4772 -2201.8717 387.3946 303.65 975.98 1014 -1811.3204 -2206.8011 395.4807 309.99 948.94 1015 -1814.0965 -2212.3177 398.2211 312.14 853.18 1016 -1809.1577 -2216.6223 407.4646 319.38 842.16 1017 -1806.2449 -2218.4822 412.2372 323.12 817.56 1018 -1805.4619 -2217.2463 411.7844 322.77 827.27 1019 -1808.8397 -2213.0264 404.1867 316.81 859.57 1020 -1807.9583 -2206.4722 398.5140 312.37 976.52 1021 -1806.1898 -2198.4229 392.2331 307.44 1114.69 1022 -1805.2007 -2189.9373 384.7366 301.57 1263.08 1023 -1805.8458 -2182.3535 376.5077 295.12 1404.24 1024 -1802.4056 -2176.9787 374.5731 293.60 1561.57 1025 -1803.3285 -2174.4859 371.1574 290.92 1641.28 1026 -1803.6825 -2174.8100 371.1275 290.90 1704.07 1027 -1804.6939 -2177.2095 372.5157 291.99 1730.87 1028 -1804.6984 -2180.5519 375.8534 294.61 1752.78 1029 -1805.4028 -2183.8374 378.4346 296.63 1765.94 1030 -1809.6412 -2186.6113 376.9701 295.48 1763.73 1031 -1806.8946 -2189.1561 382.2615 299.63 1825.61 1032 -1806.5972 -2191.9890 385.3918 302.08 1832.07 1033 -1803.8986 -2195.2413 391.3427 306.75 1846.45 1034 -1804.8944 -2198.5424 393.6480 308.55 1809.67 1035 -1804.5401 -2201.1576 396.6174 310.88 1790.60 1036 -1799.8882 -2202.4351 402.5470 315.53 1799.99 1037 -1799.1348 -2201.8242 402.6894 315.64 1778.37 1038 -1800.7805 -2199.0759 398.2954 312.20 1778.65 1039 -1798.8223 -2194.4204 395.5981 310.08 1842.43 1040 -1801.4423 -2188.2819 386.8396 303.22 1887.47 1041 -1807.1749 -2181.3899 374.2150 293.32 1947.52 1042 -1807.5539 -2174.8814 367.3275 287.92 2059.98 1043 -1805.3997 -2169.9302 364.5305 285.73 2150.79 1044 -1803.5673 -2167.5333 363.9660 285.29 2186.95 1045 -1803.4668 -2168.3068 364.8400 285.97 2148.69 1046 -1801.7778 -2172.2561 370.4783 290.39 2058.32 1047 -1804.5987 -2178.6846 374.0859 293.22 1870.80 1048 -1807.9818 -2186.4037 378.4219 296.62 1659.39 1049 -1810.4071 -2194.1486 383.7415 300.79 1447.99 1050 -1811.5616 -2200.6854 389.1238 305.01 1262.29 1051 -1811.6919 -2205.0380 393.3461 308.32 1125.33 1052 -1812.5863 -2206.8063 394.2200 309.00 1040.81 1053 -1811.2492 -2206.3603 395.1111 309.70 1035.11 1054 -1807.9848 -2204.4938 396.5090 310.80 1077.58 1055 -1805.1346 -2201.7970 396.6623 310.92 1133.58 1056 -1805.1531 -2198.5306 393.3775 308.34 1180.26 1057 -1805.0599 -2194.9382 389.8784 305.60 1237.39 1058 -1806.2851 -2191.3830 385.0979 301.85 1273.65 1059 -1806.4225 -2188.2782 381.8557 299.31 1303.86 1060 -1803.9397 -2185.9505 382.0108 299.43 1326.96 1061 -1804.6929 -2184.6379 379.9450 297.81 1296.21 1062 -1805.5411 -2184.7105 379.1694 297.20 1253.76 1063 -1806.4282 -2186.4668 380.0386 297.89 1184.54 1064 -1806.6313 -2189.7028 383.0715 300.26 1095.00 1065 -1808.5998 -2193.7375 385.1377 301.88 974.77 1066 -1808.3970 -2197.8548 389.4579 305.27 872.37 1067 -1808.2999 -2201.6643 393.3644 308.33 762.99 1068 -1810.0899 -2205.0767 394.9868 309.60 643.50 1069 -1807.7790 -2208.2116 400.4326 313.87 559.67 1070 -1805.2896 -2211.0924 405.8029 318.08 459.51 1071 -1805.2640 -2213.4706 408.2066 319.96 340.91 1072 -1807.1544 -2215.0349 407.8805 319.71 222.04 1073 -1806.4297 -2215.4929 409.0632 320.64 140.39 1074 -1807.7193 -2214.5017 406.7824 318.85 55.18 1075 -1808.8059 -2211.9081 403.1022 315.96 7.52 1076 -1807.9905 -2208.1051 400.1145 313.62 2.35 1077 -1807.6233 -2204.0010 396.3776 310.69 9.62 1078 -1807.1131 -2200.7988 393.6856 308.58 28.52 1079 -1807.8954 -2199.5380 391.6426 306.98 31.03 1080 -1806.0974 -2200.6172 394.5198 309.24 40.29 1081 -1808.9806 -2203.5175 394.5370 309.25 -6.58 1082 -1812.8534 -2207.1234 394.2700 309.04 -42.55 1083 -1813.5067 -2210.4141 396.9074 311.11 -37.89 1084 -1816.7681 -2212.7154 395.9473 310.36 -42.37 1085 -1818.5588 -2213.8110 395.2522 309.81 -3.17 1086 -1819.1568 -2213.8793 394.7225 309.40 60.49 1087 -1819.4525 -2213.1968 393.7443 308.63 139.31 1088 -1821.0713 -2212.0643 390.9930 306.47 220.00 1089 -1822.1177 -2210.7932 388.6755 304.66 315.18 1090 -1821.9386 -2209.6060 387.6674 303.87 416.49 1091 -1826.5858 -2208.5121 381.9263 299.37 474.60 1092 -1827.8951 -2207.4548 379.5597 297.51 565.33 1093 -1826.1186 -2206.2771 380.1586 297.98 652.28 1094 -1824.7824 -2204.6369 379.8545 297.74 713.82 1095 -1823.2424 -2202.2836 379.0412 297.10 772.44 1096 -1822.6180 -2199.2929 376.6749 295.25 818.72 1097 -1821.0203 -2196.1726 375.1524 294.06 865.72 1098 -1820.6195 -2193.6837 373.0642 292.42 880.98 1099 -1818.8770 -2192.4188 373.5418 292.79 880.91 1100 -1818.2892 -2192.3664 374.0772 293.21 838.31 1101 -1820.8810 -2192.9642 372.0832 291.65 760.55 1102 -1821.5527 -2193.7070 372.1544 291.71 705.80 1103 -1822.8405 -2194.5461 371.7056 291.35 643.98 1104 -1821.5120 -2195.8204 374.3084 293.39 606.68 1105 -1819.9655 -2197.8634 377.8980 296.21 560.33 1106 -1824.5285 -2200.6049 376.0764 294.78 469.21 1107 -1827.1359 -2203.6766 376.5407 295.14 418.34 1108 -1828.8273 -2206.5835 377.7562 296.10 374.10 1109 -1830.9964 -2208.7280 377.7316 296.08 334.59 1110 -1830.3293 -2209.6451 379.3158 297.32 329.09 1111 -1827.9484 -2209.0994 381.1510 298.76 337.78 1112 -1826.8938 -2207.1895 380.2958 298.09 345.27 1113 -1826.0193 -2204.5281 378.5088 296.69 369.81 1114 -1824.1490 -2202.0438 377.8948 296.21 404.88 1115 -1823.1497 -2200.4931 377.3434 295.77 422.25 1116 -1825.2079 -2200.1799 374.9720 293.91 406.18 1117 -1821.9410 -2200.9861 379.0451 297.11 418.74 1118 -1820.4220 -2202.3389 381.9169 299.36 378.91 1119 -1821.1356 -2203.3744 382.2388 299.61 320.12 1120 -1821.8081 -2203.3982 381.5901 299.10 272.01 1121 -1822.0509 -2202.0715 380.0206 297.87 236.94 1122 -1823.8448 -2199.4501 375.6054 294.41 204.28 1123 -1822.2181 -2195.9854 373.7673 292.97 217.42 1124 -1818.0625 -2192.2511 374.1887 293.30 248.50 1125 -1817.6775 -2188.6982 371.0207 290.82 254.71 1126 -1814.3858 -2185.7791 371.3933 291.11 303.78 1127 -1810.9125 -2183.8662 372.9537 292.33 346.76 1128 -1812.1231 -2183.2276 371.1046 290.88 354.19 1129 -1813.2762 -2184.2354 370.9593 290.77 368.35 1130 -1814.2929 -2187.2970 373.0041 292.37 361.33 1131 -1817.3451 -2192.5347 375.1896 294.09 310.42 1132 -1817.9152 -2199.5348 381.6195 299.13 257.01 1133 -1813.1441 -2207.1933 394.0492 308.87 218.16 1134 -1814.1464 -2213.7184 399.5720 313.20 131.58 1135 -1811.9492 -2217.2758 405.3265 317.71 133.20 1136 -1814.0084 -2216.8771 402.8687 315.78 154.09 1137 -1813.9637 -2212.6568 398.6932 312.51 264.42 1138 -1815.0653 -2205.8398 390.7745 306.30 393.38 1139 -1815.0392 -2198.2625 383.2233 300.38 535.27 1140 -1812.9459 -2191.8219 378.8760 296.97 654.63 1141 -1810.4611 -2187.9694 377.5083 295.90 712.82 1142 -1811.3643 -2187.4412 376.0770 294.78 680.47 1143 -1808.4192 -2190.0978 381.6787 299.17 628.22 1144 -1808.9768 -2194.6820 385.7052 302.33 502.68 1145 -1807.1955 -2199.0441 391.8487 307.14 412.28 1146 -1805.4379 -2201.1079 395.6700 310.14 358.62 1147 -1803.4786 -2199.7578 396.2792 310.62 376.11 1148 -1805.0493 -2195.4045 390.3552 305.97 431.69 1149 -1802.0135 -2189.7534 387.7399 303.92 564.86 1150 -1797.1827 -2184.7734 387.5907 303.81 683.61 1151 -1797.2550 -2181.9875 384.7325 301.57 720.12 1152 -1794.9088 -2182.4603 387.5515 303.77 733.71 1153 -1795.4212 -2186.5934 391.1722 306.61 656.52 1154 -1794.1860 -2193.8491 399.6632 313.27 552.36 1155 -1796.5739 -2202.7205 406.1467 318.35 391.90 1156 -1793.0632 -2211.0305 417.9674 327.62 298.56 1157 -1793.8701 -2216.7789 422.9088 331.49 197.27 1158 -1796.1224 -2218.7706 422.6482 331.28 168.39 1159 -1801.5608 -2217.2091 415.6483 325.80 188.62 1160 -1800.0723 -2213.2683 413.1960 323.88 316.19 1161 -1796.3162 -2208.2262 411.9100 322.87 455.92 1162 -1797.5542 -2203.0021 405.4479 317.80 554.26 1163 -1799.6287 -2198.3117 398.6830 312.50 651.19 1164 -1798.8383 -2194.6529 395.8146 310.25 747.24 1165 -1795.7327 -2192.2508 396.5181 310.80 822.71 1166 -1796.1432 -2191.1088 394.9656 309.59 841.51 1167 -1794.8268 -2191.1104 396.2836 310.62 867.94 1168 -1792.7563 -2191.9146 399.1583 312.87 884.78 1169 -1792.3980 -2192.8852 400.4872 313.91 888.46 1170 -1792.8458 -2193.3315 400.4857 313.91 903.30 1171 -1793.2131 -2192.7637 399.5506 313.18 938.24 1172 -1795.0538 -2191.0565 396.0027 310.40 979.99 1173 -1797.1378 -2188.5928 391.4550 306.83 1037.98 1174 -1795.3635 -2186.1886 390.8251 306.34 1125.04 1175 -1795.9387 -2184.6729 388.7342 304.70 1168.40 1176 -1792.9945 -2184.6451 391.6506 306.99 1220.85 1177 -1795.4200 -2186.2092 390.7892 306.31 1192.95 1178 -1792.7235 -2188.9301 396.2066 310.56 1196.11 1179 -1791.6172 -2191.9825 400.3652 313.82 1155.38 1180 -1793.6380 -2194.3745 400.7365 314.11 1099.49 1181 -1792.3562 -2195.5243 403.1681 316.02 1090.57 1182 -1792.3139 -2195.2840 402.9701 315.86 1078.78 1183 -1789.4652 -2193.8215 404.3563 316.95 1111.81 1184 -1789.2032 -2191.5193 402.3161 315.35 1135.99 1185 -1795.2096 -2188.8762 393.6666 308.57 1141.67 1186 -1797.7018 -2186.5678 388.8660 304.81 1203.10 1187 -1797.2606 -2185.0947 387.8341 304.00 1269.34 1188 -1797.9403 -2184.4757 386.5354 302.98 1309.27 1189 -1796.7539 -2184.3048 387.5509 303.77 1358.20 1190 -1797.6431 -2183.8705 386.2274 302.74 1383.19 1191 -1797.6219 -2182.5634 384.9415 301.73 1429.13 1192 -1792.0895 -2180.4022 388.3127 304.37 1519.45 1193 -1791.4536 -2177.8680 386.4144 302.88 1558.07 1194 -1789.4154 -2175.5823 386.1669 302.69 1619.66 1195 -1791.2149 -2173.9547 382.7398 300.00 1641.30 1196 -1793.9770 -2173.2374 379.2604 297.28 1662.63 1197 -1791.8608 -2173.7502 381.8895 299.34 1712.41 1198 -1790.6079 -2175.6018 384.9939 301.77 1728.05 1199 -1790.2637 -2178.3302 388.0665 304.18 1734.50 1200 -1789.7935 -2180.8850 391.0916 306.55 1751.97 1201 -1790.8566 -2182.0093 391.1526 306.60 1783.90 1202 -1792.4568 -2180.9452 388.4884 304.51 1858.15 1203 -1791.5755 -2177.8726 386.2971 302.79 1992.21 1204 -1788.6270 -2173.7376 385.1107 301.86 2157.10 1205 -1785.8395 -2169.8067 383.9671 300.97 2315.99 1206 -1784.1391 -2167.1347 382.9956 300.20 2445.89 1207 -1786.3344 -2166.0895 379.7550 297.66 2512.77 1208 -1784.8493 -2166.3158 381.4665 299.01 2575.14 1209 -1782.1396 -2166.9213 384.7818 301.60 2593.17 1210 -1783.9762 -2166.8597 382.8835 300.12 2547.75 1211 -1782.2429 -2165.6632 383.4203 300.54 2527.33 1212 -1781.5441 -2163.6564 382.1123 299.51 2469.99 1213 -1782.5190 -2161.7176 379.1986 297.23 2383.72 1214 -1781.8531 -2160.9403 379.0872 297.14 2287.29 1215 -1779.9519 -2162.1072 382.1553 299.55 2162.05 1216 -1776.4357 -2165.4378 389.0021 304.91 2016.60 1217 -1777.9418 -2170.6394 392.6976 307.81 1810.97 1218 -1779.5231 -2177.0473 397.5242 311.59 1617.50 1219 -1778.6003 -2183.5878 404.9875 317.44 1448.16 1220 -1784.8763 -2188.5299 403.6536 316.40 1243.86 1221 -1785.4569 -2190.1255 404.6686 317.19 1159.11 1222 -1788.1262 -2187.6371 399.5109 313.15 1100.22 1223 -1785.9663 -2181.8609 395.8945 310.31 1137.06 1224 -1786.1635 -2175.0379 388.8744 304.81 1158.81 1225 -1784.6580 -2170.0646 385.4066 302.09 1176.97 1226 -1781.4037 -2169.2018 387.7981 303.97 1136.52 1227 -1780.7688 -2173.0278 392.2590 307.46 991.77 1228 -1784.1977 -2180.3555 396.1577 310.52 760.97 1229 -1785.2820 -2188.9841 403.7021 316.43 528.29 1230 -1782.3032 -2196.6162 414.3130 324.75 322.74 1231 -1785.9824 -2201.3774 415.3950 325.60 97.94 1232 -1782.5994 -2202.4639 419.8645 329.10 14.84 1233 -1782.1969 -2200.3028 418.1060 327.72 -45.15 1234 -1782.3301 -2196.1254 413.7953 324.35 -39.97 1235 -1781.3862 -2191.6191 410.2329 321.55 8.47 1236 -1782.0479 -2188.1696 406.1217 318.33 51.44 1237 -1783.5491 -2186.4394 402.8903 315.80 87.66 1238 -1785.4431 -2186.3414 400.8983 314.24 111.44 1239 -1787.1205 -2187.3458 400.2253 313.71 126.52 1240 -1787.7452 -2188.8684 401.1233 314.41 139.86 1241 -1785.5443 -2190.4679 404.9236 317.39 162.75 1242 -1787.1208 -2191.8253 404.7044 317.22 143.57 1243 -1785.9460 -2192.8136 406.8676 318.92 155.20 1244 -1785.8225 -2193.4518 407.6292 319.51 147.83 1245 -1786.2702 -2193.7050 407.4347 319.36 142.34 1246 -1790.6961 -2193.4705 402.7744 315.71 118.04 1247 -1788.6677 -2192.6814 404.0137 316.68 165.12 1248 -1787.4711 -2191.2696 403.7985 316.51 193.75 1249 -1785.4685 -2189.2175 403.7490 316.47 241.68 1250 -1786.8684 -2186.6588 399.7903 313.37 268.08 Average Values for the Last 250 Out of 1250 Dynamics Steps Simulation Time 2.5000 Picosecond Total Energy -1803.1318 Kcal/mole (+/- 13.1242) Potential Energy -2193.9930 Kcal/mole (+/- 13.7294) Kinetic Energy 390.8612 Kcal/mole (+/- 12.4342) Temperature 306.37 Kelvin (+/- 9.75) Pressure 901.11 Atmosphere (+/- 665.15) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1250 Dynamics Steps Current Time 2.5000 Picosecond Current Potential -2186.6588 Kcal/mole Current Kinetic 399.7903 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 5 Coordinate File anion.005 MD Step E Total E Potential E Kinetic Temp Pres 1251 -1787.3224 -2183.8480 396.5256 310.81 313.39 1252 -1791.6893 -2181.0482 389.3589 305.19 325.90 1253 -1790.9673 -2178.5245 387.5572 303.78 387.27 1254 -1793.5822 -2176.4112 382.8291 300.07 407.64 1255 -1793.0687 -2174.9201 381.8514 299.31 461.92 1256 -1792.8777 -2174.5349 381.6572 299.15 495.26 1257 -1795.5925 -2175.8964 380.3039 298.09 487.27 1258 -1799.3502 -2179.5818 380.2316 298.04 444.99 1259 -1799.5421 -2185.6820 386.1399 302.67 385.52 1260 -1799.3784 -2193.3927 394.0143 308.84 273.35 1261 -1799.3905 -2201.0359 401.6454 314.82 134.70 1262 -1799.5329 -2206.8194 407.2865 319.24 -3.89 1263 -1800.5109 -2209.7114 409.2005 320.74 -130.52 1264 -1801.4263 -2209.8742 408.4479 320.15 -232.20 1265 -1803.6690 -2208.3924 404.7234 317.23 -330.39 1266 -1808.8956 -2206.6127 397.7171 311.74 -443.83 1267 -1806.8254 -2205.5656 398.7402 312.54 -501.76 1268 -1809.2471 -2205.4408 396.1936 310.55 -625.16 1269 -1808.6585 -2205.8437 397.1852 311.33 -708.12 1270 -1805.8973 -2206.3619 400.4645 313.90 -775.21 1271 -1806.6057 -2206.7288 400.1232 313.63 -858.33 1272 -1807.2563 -2206.9401 399.6837 313.28 -910.30 1273 -1808.4049 -2207.0408 398.6359 312.46 -946.01 1274 -1808.9424 -2206.9130 397.9706 311.94 -950.68 1275 -1807.1219 -2206.4268 399.3049 312.99 -911.19 1276 -1807.6645 -2205.5490 397.8845 311.87 -868.06 1277 -1809.4098 -2204.3047 394.8949 309.53 -801.06 1278 -1809.1196 -2202.5848 393.4652 308.41 -697.46 1279 -1812.3994 -2200.0264 387.6270 303.83 -610.87 1280 -1810.7010 -2196.4733 385.7722 302.38 -465.84 1281 -1811.0885 -2192.2491 381.1606 298.77 -353.14 1282 -1810.8809 -2188.2335 377.3525 295.78 -247.21 1283 -1812.8610 -2185.4978 372.6368 292.08 -195.58 1284 -1812.5771 -2184.6801 372.1030 291.67 -166.21 1285 -1814.8187 -2185.5385 370.7198 290.58 -200.74 1286 -1817.2452 -2187.1622 369.9170 289.95 -244.79 1287 -1815.8755 -2188.6497 372.7742 292.19 -255.58 1288 -1815.2671 -2189.5387 374.2716 293.37 -262.79 1289 -1813.4157 -2189.9824 376.5666 295.16 -232.36 1290 -1816.0258 -2190.5319 374.5061 293.55 -218.09 1291 -1814.2271 -2191.6519 377.4248 295.84 -146.46 1292 -1812.6234 -2193.1882 380.5648 298.30 -85.50 1293 -1811.3914 -2194.2215 382.8301 300.07 -13.85 1294 -1808.7493 -2193.6594 384.9101 301.70 91.19 1295 -1810.7805 -2190.8824 380.1020 297.94 186.01 1296 -1806.5704 -2186.3350 379.7646 297.67 361.86 1297 -1807.3946 -2181.2079 373.8134 293.01 478.66 1298 -1810.8318 -2176.9721 366.1402 286.99 572.97 1299 -1808.5381 -2174.8348 366.2966 287.11 675.87 1300 -1807.2655 -2175.0952 367.8296 288.32 704.74 1301 -1809.2147 -2177.1680 367.9533 288.41 679.00 1302 -1805.8160 -2180.0651 374.2491 293.35 683.08 1303 -1803.9566 -2182.7214 378.7648 296.89 650.03 1304 -1804.9219 -2184.2780 379.3561 297.35 603.88 1305 -1803.6622 -2184.5037 380.8414 298.52 585.68 1306 -1802.7056 -2183.6811 380.9756 298.62 553.61 1307 -1802.5351 -2182.3967 379.8617 297.75 509.77 1308 -1803.4097 -2181.4170 378.0073 296.29 452.77 1309 -1798.8754 -2181.4641 382.5888 299.88 429.60 1310 -1803.2781 -2182.8210 379.5429 297.50 318.35 1311 -1801.4332 -2185.2838 383.8507 300.87 285.18 1312 -1803.4987 -2188.1335 384.6348 301.49 212.38 1313 -1808.7728 -2190.2002 381.4274 298.97 157.02 1314 -1810.3130 -2190.6740 380.3610 298.14 176.25 1315 -1809.2806 -2189.3909 380.1103 297.94 236.96 1316 -1809.0393 -2186.7304 377.6910 296.05 312.85 1317 -1806.7569 -2183.4716 376.7148 295.28 424.50 1318 -1806.2014 -2180.4145 374.2131 293.32 521.91 1319 -1802.1551 -2178.1310 375.9759 294.70 643.78 1320 -1801.2481 -2176.7559 375.5077 294.33 718.41 1321 -1804.3713 -2176.0609 371.6896 291.34 763.30 1322 -1802.7271 -2175.7654 373.0383 292.40 844.88 1323 -1801.9369 -2175.5932 373.6563 292.88 893.48 1324 -1805.4651 -2175.3839 369.9188 289.95 905.61 1325 -1807.0108 -2175.2360 368.2252 288.63 934.44 1326 -1806.8480 -2175.1728 368.3248 288.70 952.15 1327 -1807.7604 -2174.8905 367.1301 287.77 943.57 1328 -1807.6188 -2174.0786 366.4598 287.24 939.07 1329 -1806.2257 -2172.8224 366.5967 287.35 932.98 1330 -1805.6350 -2171.6835 366.0485 286.92 905.27 1331 -1806.5985 -2171.4891 364.8906 286.01 850.39 1332 -1809.6737 -2172.9343 363.2606 284.73 759.74 1333 -1809.1682 -2176.2433 367.0751 287.72 673.18 1334 -1808.7574 -2180.9642 372.2068 291.75 551.50 1335 -1807.8422 -2186.0645 378.2223 296.46 428.33 1336 -1808.5497 -2190.4344 381.8848 299.33 305.50 1337 -1814.5094 -2193.3439 378.8345 296.94 178.98 1338 -1816.2677 -2194.8009 378.5332 296.71 130.08 1339 -1814.7678 -2195.3814 380.6136 298.34 110.28 1340 -1818.5195 -2195.7518 377.2323 295.69 50.63 1341 -1817.6593 -2196.5938 378.9345 297.02 38.08 1342 -1819.3944 -2198.3248 378.9304 297.02 -23.48 1343 -1820.0866 -2200.8810 380.7944 298.48 -84.38 1344 -1816.9630 -2203.8519 386.8888 303.26 -133.65 1345 -1815.7920 -2206.5152 390.7232 306.26 -210.12 1346 -1819.1939 -2208.1146 388.9207 304.85 -297.21 1347 -1818.8614 -2208.3020 389.4406 305.26 -319.04 1348 -1820.9810 -2207.1259 386.1449 302.67 -349.89 1349 -1823.3755 -2204.9215 381.5460 299.07 -357.48 1350 -1823.2734 -2202.2288 378.9554 297.04 -336.42 1351 -1824.3746 -2199.5440 375.1694 294.07 -325.38 1352 -1821.6405 -2197.4029 375.7624 294.53 -276.58 1353 -1822.5319 -2196.3812 373.8493 293.03 -262.09 1354 -1819.1790 -2197.0170 377.8380 296.16 -206.75 1355 -1818.2496 -2199.4610 381.2114 298.81 -189.30 1356 -1819.7987 -2203.2414 383.4427 300.55 -187.30 1357 -1818.7326 -2207.5299 388.7973 304.75 -160.10 1358 -1817.9782 -2211.3812 393.4031 308.36 -140.22 1359 -1818.1655 -2213.8998 395.7344 310.19 -117.41 1360 -1820.0165 -2214.4597 394.4432 309.18 -89.93 1361 -1820.4885 -2212.8784 392.3900 307.57 -32.01 1362 -1820.4391 -2209.5607 389.1216 305.01 36.72 1363 -1818.3099 -2205.5116 387.2017 303.50 119.42 1364 -1821.2253 -2202.0595 380.8342 298.51 145.39 1365 -1816.6329 -2200.5554 383.9226 300.93 212.58 1366 -1814.6575 -2201.7730 387.1156 303.43 199.14 1367 -1820.6726 -2205.6620 384.9895 301.77 104.25 1368 -1819.1352 -2211.5317 392.3964 307.57 67.38 1369 -1820.7042 -2218.1141 397.4099 311.50 -18.96 1370 -1819.0097 -2223.6450 404.6353 317.17 -44.87 1371 -1821.1888 -2226.6174 405.4286 317.79 -55.99 1372 -1821.4185 -2226.2657 404.8472 317.33 27.38 1373 -1819.3617 -2222.9639 403.6022 316.36 182.23 1374 -1823.1999 -2217.9610 394.7611 309.43 327.06 1375 -1822.0051 -2213.1436 391.1385 306.59 529.97 1376 -1822.3630 -2210.1216 387.7586 303.94 671.82 1377 -1821.8820 -2209.6147 387.7327 303.92 771.29 1378 -1821.1389 -2211.3149 390.1760 305.83 813.68 1379 -1827.0508 -2214.1227 387.0719 303.40 765.28 1380 -1827.8653 -2216.7686 388.9033 304.83 754.93 1381 -1826.4218 -2218.2304 391.8086 307.11 741.50 1382 -1826.4763 -2217.8008 391.3245 306.73 724.07 1383 -1831.6538 -2215.4677 383.8139 300.85 697.51 1384 -1833.9577 -2212.0958 378.1381 296.40 725.26 1385 -1833.7326 -2208.9381 375.2056 294.10 763.11 1386 -1838.3614 -2207.0362 368.6749 288.98 748.00 1387 -1837.7291 -2207.1069 369.3778 289.53 768.59 1388 -1836.7108 -2209.2869 372.5761 292.04 751.24 1389 -1839.8059 -2212.9804 373.1745 292.51 687.36 1390 -1839.5633 -2217.1638 377.6005 295.98 658.20 1391 -1840.5687 -2220.6924 380.1238 297.95 619.66 1392 -1844.1259 -2222.5407 378.4148 296.61 592.04 1393 -1843.1494 -2222.3029 379.1535 297.19 635.85 1394 -1844.7418 -2220.2197 375.4779 294.31 670.79 1395 -1844.4416 -2217.0953 372.6537 292.10 742.16 1396 -1844.2805 -2214.0275 369.7470 289.82 803.53 1397 -1842.6378 -2211.9557 369.3178 289.48 858.98 1398 -1843.0941 -2211.3170 368.2230 288.62 868.66 1399 -1841.9344 -2212.0033 370.0689 290.07 871.40 1400 -1839.3898 -2213.5547 374.1648 293.28 859.20 1401 -1838.2846 -2215.4128 377.1282 295.60 821.48 1402 -1837.5098 -2217.2073 379.6975 297.62 783.38 1403 -1839.2988 -2218.8804 379.5816 297.53 727.80 1404 -1842.2409 -2220.6732 378.4323 296.63 672.83 1405 -1838.4349 -2222.9903 384.5554 301.43 665.31 1406 -1839.7340 -2225.8773 386.1433 302.67 591.66 1407 -1838.4905 -2228.7236 390.2331 305.88 556.71 1408 -1840.9487 -2230.4445 389.4958 305.30 504.35 1409 -1837.8378 -2229.9620 392.1242 307.36 540.49 1410 -1834.5512 -2226.9042 392.3530 307.54 599.08 1411 -1836.3066 -2221.8111 385.5045 302.17 654.76 1412 -1834.1628 -2216.0984 381.9356 299.37 768.66 1413 -1837.3637 -2211.2110 373.8474 293.03 821.88 1414 -1836.5075 -2208.2426 371.7351 291.38 898.50 1415 -1835.3848 -2207.5813 372.1965 291.74 931.86 1416 -1832.7194 -2208.8195 376.1001 294.80 946.88 1417 -1830.5399 -2210.9610 380.4211 298.19 933.20 1418 -1830.6943 -2212.7764 382.0820 299.49 897.36 1419 -1827.4294 -2213.3308 385.9014 302.48 897.82 1420 -1830.1184 -2212.2658 382.1474 299.54 853.60 1421 -1832.4197 -2210.0633 377.6436 296.01 839.07 1422 -1834.4962 -2207.9858 373.4896 292.75 817.60 1423 -1833.9229 -2207.4916 373.5686 292.81 790.59 1424 -1834.7898 -2209.5559 374.7661 293.75 709.53 1425 -1832.6703 -2214.1955 381.5252 299.05 618.72 1426 -1837.9662 -2220.4203 382.4541 299.78 440.12 1427 -1835.6295 -2226.6828 391.0532 306.52 336.17 1428 -1831.7798 -2231.5687 399.7889 313.37 229.73 1429 -1832.2742 -2233.8455 401.5712 314.76 120.03 1430 -1832.4803 -2232.9771 400.4969 313.92 72.56 1431 -1831.7953 -2229.2050 397.4097 311.50 76.76 1432 -1830.8197 -2223.3925 392.5728 307.71 119.75 1433 -1829.8766 -2216.9747 387.0980 303.42 185.97 1434 -1833.0185 -2211.6386 378.6201 296.77 224.29 1435 -1832.2114 -2208.8210 376.6096 295.20 284.66 1436 -1831.8485 -2209.0293 377.1808 295.65 298.23 1437 -1830.0052 -2211.7676 381.7624 299.24 296.26 1438 -1829.1262 -2215.9710 386.8448 303.22 266.38 1439 -1829.4323 -2220.5375 391.1052 306.56 228.05 1440 -1824.5841 -2224.7398 400.1557 313.65 237.08 1441 -1822.1485 -2228.1400 405.9915 318.23 226.91 1442 -1825.5547 -2230.3612 404.8065 317.30 209.81 1443 -1824.3703 -2231.2149 406.8446 318.90 279.89 1444 -1821.9482 -2230.4990 408.5508 320.23 381.02 1445 -1821.3935 -2227.8767 406.4832 318.61 506.29 1446 -1826.5602 -2223.2542 396.6940 310.94 638.42 1447 -1829.0794 -2217.1511 388.0717 304.18 836.22 1448 -1829.5376 -2210.4991 380.9616 298.61 1044.02 1449 -1827.6223 -2204.3578 376.7355 295.30 1245.69 1450 -1827.8829 -2199.7079 371.8250 291.45 1391.20 1451 -1829.1436 -2197.3124 368.1688 288.58 1491.48 1452 -1830.1524 -2197.4574 367.3051 287.91 1544.91 1453 -1830.3040 -2199.7353 369.4313 289.57 1553.42 1454 -1827.9059 -2203.1374 375.2315 294.12 1537.68 1455 -1833.1612 -2206.4581 373.2969 292.60 1437.28 1456 -1833.3828 -2208.9922 375.6093 294.41 1394.25 1457 -1833.4995 -2210.8067 377.3072 295.75 1330.27 1458 -1830.4899 -2212.3032 381.8133 299.28 1283.71 1459 -1827.6811 -2213.9639 386.2828 302.78 1215.76 1460 -1828.6924 -2216.0823 387.3899 303.65 1113.02 1461 -1825.7927 -2218.7655 392.9728 308.02 1046.44 1462 -1828.3804 -2221.8455 393.4651 308.41 925.72 1463 -1830.8283 -2224.9461 394.1177 308.92 831.06 1464 -1827.3452 -2227.7084 400.3632 313.82 791.58 1465 -1826.8941 -2229.5739 402.6798 315.63 734.25 1466 -1828.2501 -2229.9857 401.7356 314.89 712.03 1467 -1827.9822 -2228.8724 400.8901 314.23 747.88 1468 -1829.1657 -2226.5999 397.4342 311.52 798.22 1469 -1828.4599 -2223.7362 395.2763 309.83 883.74 1470 -1830.5788 -2220.6926 390.1138 305.78 947.90 1471 -1830.0367 -2217.6773 387.6406 303.84 1039.01 1472 -1827.3094 -2214.8111 387.5018 303.74 1129.35 1473 -1829.7157 -2212.2523 382.5366 299.84 1164.92 1474 -1830.4688 -2210.4312 379.9624 297.83 1214.01 1475 -1829.7368 -2209.7637 380.0269 297.88 1245.77 1476 -1827.3987 -2210.2366 382.8379 300.08 1263.18 1477 -1828.2056 -2211.4468 383.2412 300.40 1241.09 1478 -1826.9699 -2213.0321 386.0622 302.61 1242.30 1479 -1829.9330 -2214.8826 384.9497 301.74 1207.83 1480 -1830.8575 -2217.0113 386.1537 302.68 1202.34 1481 -1827.7148 -2219.3399 391.6250 306.97 1215.47 1482 -1828.9666 -2221.4569 392.4903 307.65 1181.54 1483 -1829.7733 -2222.9650 393.1917 308.20 1167.37 1484 -1830.4810 -2223.8296 393.3486 308.32 1148.05 1485 -1832.3620 -2224.2443 391.8823 307.17 1108.56 1486 -1829.3648 -2224.4794 395.1146 309.70 1091.88 1487 -1832.6602 -2224.5859 391.9257 307.20 997.82 1488 -1832.8606 -2224.5229 391.6623 307.00 940.14 1489 -1835.0594 -2224.3629 389.3035 305.15 852.71 1490 -1834.9599 -2224.2913 389.3314 305.17 787.91 1491 -1835.1614 -2224.5319 389.3705 305.20 713.30 1492 -1833.2985 -2225.1100 391.8115 307.11 659.19 1493 -1835.7342 -2225.7924 390.0582 305.74 579.94 1494 -1836.7988 -2226.3410 389.5423 305.34 545.22 1495 -1839.4434 -2226.7017 387.2583 303.55 517.05 1496 -1842.5851 -2226.8635 384.2784 301.21 512.65 1497 -1844.4842 -2226.7620 382.2778 299.64 538.06 1498 -1846.2379 -2226.2795 380.0416 297.89 581.87 1499 -1845.8670 -2225.5417 379.6746 297.60 662.42 1500 -1848.0117 -2225.1134 377.1017 295.58 731.79 Average Values for the Last 250 Out of 1500 Dynamics Steps Simulation Time 3.0000 Picosecond Total Energy -1821.5397 Kcal/mole (+/- 13.3527) Potential Energy -2205.7172 Kcal/mole (+/- 16.5773) Kinetic Energy 384.1775 Kcal/mole (+/- 10.4069) Temperature 301.13 Kelvin (+/- 8.16) Pressure 444.64 Atmosphere (+/- 536.80) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1500 Dynamics Steps Current Time 3.0000 Picosecond Current Potential -2225.1134 Kcal/mole Current Kinetic 377.1017 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 6 Coordinate File anion.006 MD Step E Total E Potential E Kinetic Temp Pres 1501 -1850.3843 -2225.8341 375.4498 294.29 804.77 1502 -1848.7978 -2228.2863 379.4885 297.45 884.40 1503 -1848.4324 -2232.2655 383.8330 300.86 912.64 1504 -1847.4786 -2236.8363 389.3576 305.19 926.29 1505 -1846.0353 -2240.7866 394.7513 309.42 930.97 1506 -1843.7358 -2242.9424 399.2066 312.91 944.58 1507 -1846.2540 -2242.4663 396.2124 310.56 941.09 1508 -1842.4845 -2239.2409 396.7564 310.99 1029.39 1509 -1842.1487 -2233.7835 391.6348 306.98 1098.07 1510 -1840.7907 -2227.1949 386.4042 302.88 1206.32 1511 -1835.5407 -2220.9238 385.3831 302.08 1337.97 1512 -1835.2554 -2216.1150 380.8596 298.53 1398.84 1513 -1836.6869 -2213.3845 376.6977 295.27 1430.26 1514 -1838.2535 -2212.7240 374.4705 293.52 1427.20 1515 -1836.4375 -2213.6763 377.2388 295.69 1415.68 1516 -1833.9033 -2215.6547 381.7514 299.23 1377.84 1517 -1836.3944 -2218.2618 381.8674 299.32 1292.26 1518 -1834.7077 -2221.5631 386.8555 303.23 1245.31 1519 -1835.0932 -2225.7890 390.6958 306.24 1155.99 1520 -1837.3100 -2230.7969 393.4870 308.43 1047.84 1521 -1835.8461 -2236.0721 400.2260 313.71 968.29 1522 -1834.8820 -2240.7967 405.9147 318.17 883.01 1523 -1835.4714 -2244.0945 408.6231 320.29 814.85 1524 -1833.7813 -2245.4572 411.6759 322.68 803.27 1525 -1832.7163 -2244.7304 412.0142 322.95 814.28 1526 -1830.7985 -2241.9589 411.1604 322.28 863.86 1527 -1830.7098 -2237.3352 406.6254 318.73 923.60 1528 -1833.6421 -2231.2999 397.6578 311.70 987.87 1529 -1832.9152 -2224.7210 391.8057 307.11 1095.45 1530 -1829.9945 -2218.6029 388.6084 304.60 1198.42 1531 -1829.9664 -2213.7742 383.8079 300.84 1254.73 1532 -1831.7635 -2210.7976 379.0341 297.10 1284.75 1533 -1829.9424 -2209.8752 379.9328 297.80 1325.33 1534 -1827.9156 -2210.7333 382.8177 300.06 1342.60 1535 -1827.4314 -2212.7493 385.3180 302.02 1345.89 1536 -1827.0254 -2215.2563 388.2309 304.31 1355.64 1537 -1831.3186 -2217.6732 386.3546 302.84 1333.35 1538 -1832.9854 -2219.5980 386.6127 303.04 1343.45 1539 -1831.3561 -2220.7799 389.4238 305.24 1361.26 1540 -1830.2828 -2220.8922 390.6094 306.17 1357.81 1541 -1831.0514 -2219.6794 388.6280 304.62 1341.01 1542 -1832.9356 -2217.2901 384.3545 301.27 1322.13 1543 -1830.8536 -2214.4643 383.6107 300.69 1329.41 1544 -1828.6240 -2212.2969 383.6729 300.73 1307.57 1545 -1828.1157 -2211.8569 383.7412 300.79 1248.03 1546 -1828.4206 -2213.7597 385.3391 302.04 1155.61 1547 -1831.5408 -2217.7337 386.1928 302.71 1013.07 1548 -1831.4184 -2222.5733 391.1550 306.60 883.41 1549 -1831.7053 -2226.4957 394.7904 309.45 742.94 1550 -1834.5695 -2227.7172 393.1477 308.16 618.12 1551 -1836.5370 -2225.2916 388.7547 304.72 560.89 1552 -1838.8633 -2219.4357 380.5723 298.30 553.36 1553 -1840.9852 -2211.4151 370.4298 290.35 593.22 1554 -1838.4073 -2203.1859 364.7786 285.92 683.95 1555 -1833.9086 -2196.7350 362.8264 284.39 759.64 1556 -1831.7814 -2193.6273 361.8458 283.63 772.49 1557 -1833.7827 -2194.6191 360.8364 282.83 708.94 1558 -1833.8167 -2199.4268 365.6100 286.58 616.09 1559 -1833.3210 -2206.8619 373.5409 292.79 474.88 1560 -1834.4396 -2215.2106 380.7710 298.46 296.31 1561 -1836.0873 -2222.7891 386.7018 303.11 119.07 1562 -1835.1948 -2228.3774 393.1825 308.19 -18.80 1563 -1831.3065 -2231.3695 400.0630 313.58 -108.71 1564 -1831.1444 -2231.7189 400.5745 313.98 -189.66 1565 -1830.1801 -2229.9645 399.7844 313.36 -201.82 1566 -1832.0787 -2227.0117 394.9330 309.56 -193.27 1567 -1832.3596 -2223.7951 391.4355 306.82 -128.95 1568 -1829.9537 -2220.9690 391.0153 306.49 -26.20 1569 -1831.0992 -2218.6794 387.5801 303.80 63.11 1570 -1832.7674 -2216.7451 383.9776 300.97 180.09 1571 -1837.9966 -2214.7902 376.7936 295.34 289.83 1572 -1840.4022 -2212.4148 372.0126 291.60 444.20 1573 -1839.0548 -2209.4142 370.3594 290.30 619.64 1574 -1834.7853 -2206.0100 371.2247 290.98 795.25 1575 -1840.9408 -2203.0024 362.0616 283.80 863.69 1576 -1838.6476 -2201.8229 363.1754 284.67 984.65 1577 -1838.0564 -2203.5707 365.5142 286.50 1001.33 1578 -1834.0716 -2208.3008 374.2292 293.33 986.48 1579 -1832.9020 -2215.0545 382.1525 299.54 892.35 1580 -1832.1659 -2222.1513 389.9855 305.68 784.41 1581 -1828.9800 -2227.9379 398.9578 312.72 701.51 1582 -1834.0910 -2231.2529 397.1619 311.31 579.02 1583 -1833.7659 -2231.9322 398.1663 312.10 564.25 1584 -1833.3478 -2230.6440 397.2963 311.41 558.70 1585 -1833.9075 -2228.0609 394.1534 308.95 562.68 1586 -1835.8364 -2224.6274 388.7910 304.75 566.90 1587 -1836.5782 -2220.5894 384.0112 301.00 585.11 1588 -1836.4693 -2216.2522 379.7828 297.69 601.05 1589 -1836.2912 -2212.2832 375.9920 294.71 604.07 1590 -1838.2564 -2209.7164 371.4600 291.16 568.50 1591 -1840.7392 -2209.5200 368.7808 289.06 500.80 1592 -1842.5634 -2212.0283 369.4648 289.60 400.58 1593 -1840.2384 -2216.7734 376.5351 295.14 297.76 1594 -1838.3348 -2222.7605 384.4256 301.32 163.25 1595 -1838.9479 -2228.8241 389.8762 305.60 16.36 1596 -1841.8054 -2233.9590 392.1536 307.38 -117.48 1597 -1839.9781 -2237.4200 397.4419 311.53 -178.36 1598 -1837.9512 -2238.6472 400.6960 314.08 -213.24 1599 -1838.5114 -2237.3371 398.8257 312.61 -220.12 1600 -1836.0964 -2233.8463 397.7499 311.77 -152.30 1601 -1835.1719 -2229.0688 393.8968 308.75 -72.41 1602 -1836.8623 -2224.1262 387.2639 303.55 12.10 1603 -1838.8867 -2220.1057 381.2190 298.81 105.01 1604 -1839.7887 -2217.8008 378.0121 296.30 195.05 1605 -1840.3970 -2217.5262 377.1292 295.61 263.34 1606 -1839.9257 -2218.9673 379.0416 297.10 316.93 1607 -1840.1283 -2221.1731 381.0448 298.67 348.07 1608 -1837.6151 -2222.9214 385.3063 302.02 400.55 1609 -1838.0981 -2223.2465 385.1484 301.89 434.93 1610 -1842.6039 -2221.8810 379.2771 297.29 467.88 1611 -1843.5044 -2219.4278 375.9235 294.66 547.17 1612 -1842.8676 -2216.7707 373.9031 293.08 616.67 1613 -1845.0473 -2214.5344 369.4871 289.62 643.61 1614 -1844.3889 -2213.0824 368.6935 288.99 680.49 1615 -1845.6513 -2212.5536 366.9023 287.59 673.40 1616 -1845.7588 -2213.0143 367.2556 287.87 661.32 1617 -1848.3839 -2214.4754 366.0915 286.95 607.45 1618 -1846.0489 -2216.7230 370.6741 290.55 581.75 1619 -1843.9134 -2219.1556 375.2422 294.13 531.54 1620 -1841.9807 -2220.8736 378.8929 296.99 491.84 1621 -1840.6593 -2221.1994 380.5402 298.28 470.93 1622 -1840.9428 -2219.9490 379.0062 297.08 464.26 1623 -1840.6710 -2217.4358 376.7648 295.32 481.56 1624 -1840.2821 -2214.2194 373.9373 293.10 498.64 1625 -1843.8848 -2210.8838 366.9990 287.67 477.03 1626 -1843.8966 -2208.1252 364.2287 285.49 478.34 1627 -1841.6517 -2206.6234 364.9717 286.08 460.51 1628 -1842.1250 -2206.8583 364.7333 285.89 393.53 1629 -1842.8132 -2209.0543 366.2412 287.07 318.98 1630 -1839.2477 -2212.9838 373.7362 292.95 269.65 1631 -1839.9508 -2217.7051 377.7543 296.10 187.43 1632 -1839.8466 -2221.7705 381.9239 299.36 160.74 1633 -1841.8238 -2223.8794 382.0555 299.47 168.24 1634 -1844.8644 -2223.3270 378.4626 296.65 233.95 1635 -1846.4292 -2220.3437 373.9145 293.09 360.73 1636 -1846.7081 -2215.9107 369.2026 289.39 514.46 1637 -1842.8751 -2211.4874 368.6123 288.93 688.14 1638 -1845.6474 -2208.6039 362.9565 284.50 769.47 1639 -1842.4738 -2208.5718 366.0980 286.96 865.65 1640 -1843.2245 -2211.7452 368.5207 288.86 857.12 1641 -1843.7387 -2217.1670 373.4283 292.70 820.99 1642 -1843.7155 -2223.0268 379.3113 297.32 772.08 1643 -1843.6968 -2227.2801 383.5833 300.66 737.81 1644 -1847.4921 -2228.4113 380.9193 298.58 717.31 1645 -1848.5196 -2226.0717 377.5522 295.94 779.65 1646 -1852.3934 -2221.1105 368.7171 289.01 851.95 1647 -1851.2059 -2215.2892 364.0833 285.38 989.64 1648 -1852.1003 -2210.5842 358.4839 280.99 1083.56 1649 -1846.9785 -2208.6194 361.6409 283.47 1192.08 1650 -1845.0455 -2210.0094 364.9639 286.07 1205.07 1651 -1844.9791 -2214.1968 369.2178 289.40 1169.57 1652 -1846.4947 -2219.8078 373.3131 292.61 1100.10 1653 -1846.6552 -2225.0928 378.4376 296.63 1043.27 1654 -1846.5223 -2228.5000 381.9778 299.41 1007.08 1655 -1845.2628 -2229.2511 383.9883 300.98 1018.67 1656 -1845.7440 -2227.6830 381.9390 299.38 1054.05 1657 -1845.0280 -2224.9920 379.9640 297.83 1129.62 1658 -1847.1685 -2222.4636 375.2951 294.17 1185.05 1659 -1848.9851 -2220.8841 371.8991 291.51 1242.68 1660 -1847.4648 -2220.3672 372.9024 292.29 1305.88 1661 -1849.0161 -2220.4064 371.3903 291.11 1323.43 1662 -1847.6485 -2220.3138 372.6653 292.11 1371.88 1663 -1845.7430 -2219.6116 373.8686 293.05 1423.60 1664 -1843.4989 -2218.2686 374.7697 293.76 1487.96 1665 -1842.7862 -2216.8708 374.0846 293.22 1543.80 1666 -1838.4038 -2216.4358 378.0319 296.31 1620.52 1667 -1836.6559 -2217.7286 381.0727 298.70 1644.99 1668 -1839.2601 -2220.5693 381.3092 298.88 1629.20 1669 -1837.9059 -2223.7433 385.8374 302.43 1654.83 1670 -1841.3295 -2225.4935 384.1640 301.12 1655.16 1671 -1841.8912 -2224.6241 382.7329 300.00 1729.64 1672 -1845.2403 -2221.3248 376.0845 294.79 1801.24 1673 -1844.5280 -2216.9630 372.4349 291.93 1909.62 1674 -1839.5696 -2213.2837 373.7141 292.93 1997.82 1675 -1836.9503 -2211.6180 374.6677 293.68 1993.40 1676 -1836.6817 -2212.6963 376.0147 294.73 1906.16 1677 -1840.6684 -2216.6286 375.9603 294.69 1721.32 1678 -1836.8325 -2222.9496 386.1170 302.65 1543.69 1679 -1833.8746 -2230.6314 396.7568 310.99 1291.76 1680 -1834.9438 -2238.0719 403.1282 315.98 1011.15 1681 -1838.1249 -2243.7211 405.5963 317.92 764.14 1682 -1837.1908 -2246.5219 409.3311 320.85 615.89 1683 -1836.0384 -2246.0421 410.0037 321.37 533.50 1684 -1833.0598 -2242.5528 409.4930 320.97 548.30 1685 -1837.3145 -2237.0180 399.7036 313.30 580.03 1686 -1835.5063 -2231.0027 395.4964 310.00 729.79 1687 -1836.7793 -2225.9566 389.1773 305.05 857.93 1688 -1836.9805 -2222.9006 385.9201 302.50 1000.92 1689 -1834.4845 -2222.2388 387.7543 303.93 1139.82 1690 -1834.2745 -2223.5776 389.3031 305.15 1226.32 1691 -1836.6790 -2225.8263 389.1473 305.03 1274.73 1692 -1835.5244 -2227.5692 392.0448 307.30 1336.41 1693 -1837.3526 -2227.4706 390.1180 305.79 1354.58 1694 -1839.2881 -2224.8625 385.5744 302.23 1381.02 1695 -1842.7165 -2220.1793 377.4629 295.87 1395.60 1696 -1844.4595 -2214.7807 370.3212 290.27 1415.97 1697 -1843.3321 -2210.3494 367.0173 287.68 1425.73 1698 -1841.1473 -2208.1882 367.0409 287.70 1397.08 1699 -1838.9604 -2208.8178 369.8574 289.91 1324.31 1700 -1833.5200 -2211.9206 378.4006 296.60 1237.93 1701 -1834.0525 -2216.5307 382.4782 299.80 1073.42 1702 -1834.4389 -2221.4988 387.0599 303.39 918.88 1703 -1837.9017 -2225.9753 388.0737 304.18 744.03 1704 -1838.4034 -2229.4297 391.0262 306.50 615.69 1705 -1838.0003 -2231.7044 393.7041 308.60 510.27 1706 -1836.2392 -2232.9357 396.6965 310.94 445.10 1707 -1837.6410 -2233.5305 395.8895 310.31 386.13 1708 -1841.2610 -2233.9657 392.7047 307.81 348.29 1709 -1837.6773 -2234.5211 396.8438 311.06 385.23 1710 -1836.3286 -2234.8789 398.5503 312.40 395.71 1711 -1834.9964 -2234.2763 399.2799 312.97 433.90 1712 -1838.0100 -2232.1118 394.1017 308.91 467.00 1713 -1840.0082 -2228.4561 388.4479 304.48 544.39 1714 -1839.0352 -2224.1415 385.1063 301.86 648.51 1715 -1839.2079 -2220.3644 381.1565 298.76 725.53 1716 -1838.5781 -2218.4048 379.8267 297.72 784.46 1717 -1842.2976 -2219.2621 376.9645 295.48 766.29 1718 -1840.5729 -2223.3473 382.7744 300.03 746.78 1719 -1843.3663 -2230.1648 386.7986 303.18 623.92 1720 -1840.3273 -2238.2838 397.9564 311.93 520.39 1721 -1842.4366 -2245.9495 403.5130 316.29 350.56 1722 -1843.1392 -2251.5128 408.3736 320.10 228.93 1723 -1839.9063 -2254.1651 414.2589 324.71 172.80 1724 -1841.1089 -2253.7361 412.6271 323.43 125.99 1725 -1838.3015 -2250.6208 412.3194 323.19 178.11 1726 -1841.9457 -2245.5292 403.5835 316.34 217.29 1727 -1840.3916 -2239.5292 399.1376 312.86 345.56 1728 -1840.9612 -2233.8450 392.8838 307.95 446.16 1729 -1839.1075 -2229.6438 390.5362 306.11 551.47 1730 -1838.7523 -2227.6323 388.8799 304.82 598.10 1731 -1834.3550 -2227.8232 393.4683 308.41 631.85 1732 -1835.0261 -2229.5189 394.4929 309.22 577.88 1733 -1833.4091 -2231.6618 398.2527 312.16 541.34 1734 -1835.2827 -2233.2380 397.9553 311.93 477.73 1735 -1832.3474 -2233.4298 401.0825 314.38 488.33 1736 -1830.5270 -2231.7021 401.1751 314.45 516.10 1737 -1827.8697 -2227.8625 399.9928 313.53 604.18 1738 -1827.1464 -2222.2315 395.0851 309.68 723.90 1739 -1828.2289 -2215.6179 387.3889 303.65 873.72 1740 -1826.1238 -2209.1709 383.0471 300.24 1069.77 1741 -1824.1401 -2203.9694 379.8293 297.72 1251.37 1742 -1824.2983 -2200.8606 376.5623 295.16 1395.18 1743 -1823.6830 -2200.4099 376.7269 295.29 1507.79 1744 -1821.6877 -2202.6935 381.0058 298.64 1570.82 1745 -1820.6061 -2207.1447 386.5386 302.98 1566.54 1746 -1822.4571 -2212.7507 390.2936 305.92 1499.16 1747 -1822.9480 -2218.5691 395.6211 310.10 1420.57 1748 -1820.0623 -2224.0877 404.0254 316.69 1342.34 1749 -1822.2774 -2229.0910 406.8137 318.87 1206.53 1750 -1826.2495 -2233.5280 407.2785 319.24 1074.05 Average Values for the Last 250 Out of 1750 Dynamics Steps Simulation Time 3.5000 Picosecond Total Energy -1837.8054 Kcal/mole (+/- 6.2118) Potential Energy -2222.2709 Kcal/mole (+/- 11.1247) Kinetic Energy 384.4655 Kcal/mole (+/- 12.3058) Temperature 301.36 Kelvin (+/- 9.65) Pressure 813.85 Atmosphere (+/- 481.71) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1750 Dynamics Steps Current Time 3.5000 Picosecond Current Potential -2233.5280 Kcal/mole Current Kinetic 407.2785 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 7 Coordinate File anion.007 MD Step E Total E Potential E Kinetic Temp Pres 1751 -1825.7496 -2237.4610 411.7114 322.71 979.79 1752 -1827.5570 -2240.6756 413.1186 323.82 855.40 1753 -1830.3332 -2242.6310 412.2978 323.17 743.91 1754 -1828.3707 -2242.8239 414.4532 324.86 689.60 1755 -1831.5527 -2240.9248 409.3721 320.88 608.31 1756 -1833.4222 -2237.1534 403.7312 316.46 584.14 1757 -1833.7926 -2232.3622 398.5696 312.41 587.45 1758 -1836.6851 -2227.6399 390.9548 306.44 577.66 1759 -1833.9197 -2224.0374 390.1177 305.79 613.49 1760 -1837.2524 -2222.0752 384.8228 301.64 574.59 1761 -1836.7540 -2221.8462 385.0922 301.85 566.09 1762 -1837.4357 -2223.1212 385.6855 302.31 514.94 1763 -1837.0806 -2225.4017 388.3211 304.38 455.73 1764 -1834.9574 -2228.1061 393.1487 308.16 391.35 1765 -1836.9665 -2230.5483 393.5818 308.50 286.49 1766 -1836.3871 -2232.0519 395.6648 310.13 219.53 1767 -1837.6223 -2232.0974 394.4751 309.20 144.41 1768 -1838.5222 -2230.5753 392.0531 307.30 100.41 1769 -1837.5758 -2228.1370 390.5612 306.13 90.58 1770 -1838.4549 -2225.9103 387.4554 303.70 74.42 1771 -1838.0523 -2224.9339 386.8816 303.25 74.99 1772 -1835.2876 -2225.5491 390.2615 305.90 82.21 1773 -1836.7676 -2227.1549 390.3873 306.00 50.61 1774 -1839.9982 -2228.6605 388.6623 304.65 33.87 1775 -1842.4315 -2229.2037 386.7722 303.16 49.05 1776 -1843.7303 -2228.4850 384.7547 301.58 89.59 1777 -1842.8833 -2226.7341 383.8508 300.87 154.52 1778 -1845.0729 -2224.4506 379.3777 297.37 194.59 1779 -1845.1055 -2222.3245 377.2190 295.68 254.18 1780 -1848.5288 -2221.0630 372.5342 292.00 266.26 1781 -1847.3359 -2221.2207 373.8848 293.06 301.03 1782 -1848.3870 -2222.9017 374.5147 293.56 280.34 1783 -1850.2439 -2225.6717 375.4278 294.27 245.80 1784 -1845.3867 -2228.8064 383.4197 300.54 253.75 1785 -1848.5166 -2231.2298 382.7132 299.98 183.94 1786 -1849.4680 -2231.7674 382.2993 299.66 177.53 1787 -1847.8432 -2229.6481 381.8049 299.27 211.15 1788 -1845.9825 -2224.6525 378.6700 296.81 270.94 1789 -1846.3631 -2217.5265 371.1634 290.93 339.99 1790 -1849.4094 -2209.9740 360.5646 282.62 401.53 1791 -1848.4665 -2204.0304 355.5639 278.70 475.72 1792 -1850.8489 -2201.0738 350.2249 274.52 465.60 1793 -1852.3208 -2201.4927 349.1719 273.69 423.40 1794 -1855.6638 -2204.6301 348.9663 273.53 326.29 1795 -1854.3745 -2209.0354 354.6609 277.99 255.85 1796 -1855.3162 -2212.9711 357.6549 280.34 168.11 1797 -1854.0294 -2215.0363 361.0069 282.97 142.80 1798 -1848.6617 -2214.8370 366.1753 287.02 184.16 1799 -1849.4080 -2212.8919 363.4839 284.91 205.26 1800 -1849.7668 -2210.5192 360.7523 282.77 268.65 1801 -1848.8991 -2209.2514 360.3523 282.46 330.14 1802 -1850.4653 -2210.0757 359.6104 281.87 341.90 1803 -1847.9489 -2213.2074 365.2585 286.30 355.34 1804 -1848.2245 -2218.0503 369.8257 289.88 298.54 1805 -1847.4014 -2223.3644 375.9630 294.69 236.65 1806 -1846.5294 -2227.7655 381.2361 298.82 164.99 1807 -1849.9656 -2230.0706 380.1050 297.94 75.91 1808 -1848.5683 -2229.8624 381.2941 298.87 65.09 1809 -1850.3612 -2227.6064 377.2451 295.70 42.40 1810 -1850.5777 -2224.4198 373.8422 293.03 65.54 1811 -1847.9466 -2221.5455 373.5989 292.84 112.43 1812 -1846.7198 -2219.6351 372.9153 292.30 140.28 1813 -1849.8690 -2218.6490 368.7800 289.06 144.02 1814 -1848.7640 -2218.2324 369.4684 289.60 196.86 1815 -1850.1480 -2217.9315 367.7835 288.28 221.16 1816 -1850.3024 -2217.4254 367.1230 287.76 265.15 1817 -1848.2560 -2216.6952 368.4392 288.79 316.10 1818 -1847.7106 -2215.8692 368.1586 288.57 339.15 1819 -1846.9811 -2215.1812 368.2001 288.61 355.95 1820 -1848.1888 -2214.8722 366.6835 287.42 346.01 1821 -1846.9695 -2215.0941 368.1247 288.55 353.31 1822 -1842.2459 -2215.8303 373.5844 292.83 376.77 1823 -1842.9546 -2216.8380 373.8834 293.06 356.02 1824 -1847.0236 -2217.9427 370.9191 290.74 339.87 1825 -1848.1385 -2219.2840 371.1455 290.92 360.42 1826 -1850.9557 -2221.0591 370.1034 290.10 351.95 1827 -1849.8596 -2223.3217 373.4621 292.73 363.10 1828 -1847.6219 -2225.8685 378.2465 296.48 350.34 1829 -1847.7437 -2228.1772 380.4335 298.20 304.99 1830 -1849.7245 -2229.7535 380.0290 297.88 254.66 1831 -1847.2502 -2230.4461 383.1960 300.36 252.80 1832 -1845.1024 -2230.3504 385.2480 301.97 249.57 1833 -1846.5930 -2229.6061 383.0131 300.22 244.60 1834 -1849.7449 -2228.3498 378.6049 296.76 265.07 1835 -1848.3292 -2226.6217 378.2925 296.52 345.41 1836 -1846.7266 -2224.2856 377.5590 295.94 428.34 1837 -1846.8015 -2221.2450 374.4436 293.50 512.01 1838 -1844.6007 -2217.7040 373.1033 292.45 623.09 1839 -1846.0266 -2214.0073 367.9807 288.43 696.62 1840 -1844.9893 -2210.5849 365.5956 286.57 792.13 1841 -1846.8338 -2207.8253 360.9916 282.96 845.21 1842 -1845.5944 -2206.2015 360.6071 282.66 910.74 1843 -1842.9596 -2206.2398 363.2802 284.75 944.67 1844 -1844.9614 -2208.1384 363.1770 284.67 901.24 1845 -1842.3685 -2211.5844 369.2158 289.40 867.13 1846 -1841.2030 -2215.7803 374.5773 293.61 774.11 1847 -1842.4941 -2219.6712 377.1770 295.64 654.08 1848 -1841.9710 -2222.5294 380.5585 298.29 558.40 1849 -1842.5460 -2224.1176 381.5716 299.09 462.50 1850 -1844.5462 -2224.5774 380.0312 297.88 382.01 1851 -1845.5418 -2224.2856 378.7439 296.87 337.83 1852 -1845.2447 -2223.5764 378.3317 296.55 323.39 1853 -1844.1607 -2222.5953 378.4346 296.63 334.56 1854 -1840.7517 -2221.3699 380.6182 298.34 382.72 1855 -1838.9385 -2219.9031 380.9646 298.61 426.97 1856 -1841.3786 -2218.2917 376.9131 295.44 451.19 1857 -1842.0590 -2216.8201 374.7610 293.75 494.32 1858 -1840.2569 -2215.7853 375.5284 294.35 530.60 1859 -1843.8120 -2215.3259 371.5140 291.20 499.05 1860 -1842.2521 -2215.4816 373.2295 292.55 502.63 1861 -1842.3392 -2215.8775 373.5383 292.79 460.42 1862 -1838.1194 -2215.6040 377.4846 295.88 452.78 1863 -1837.6558 -2213.6491 375.9933 294.72 417.28 1864 -1839.9110 -2209.6224 369.7114 289.79 403.26 1865 -1842.0048 -2204.3310 362.3262 284.00 421.34 1866 -1840.1859 -2199.4289 359.2430 281.59 467.06 1867 -1841.8390 -2196.6089 354.7698 278.08 452.16 1868 -1842.8331 -2197.1289 354.2958 277.71 417.06 1869 -1845.0031 -2201.4169 356.4138 279.37 327.97 1870 -1843.6160 -2208.8732 365.2573 286.30 233.38 1871 -1842.3197 -2217.9959 375.6762 294.47 109.17 1872 -1838.6765 -2226.6725 387.9960 304.12 12.99 1873 -1836.2810 -2232.8445 396.5635 310.84 -62.14 1874 -1838.0835 -2235.0666 396.9831 311.17 -103.06 1875 -1837.3097 -2233.1741 395.8643 310.29 -46.53 1876 -1840.4961 -2228.2977 387.8017 303.97 17.62 1877 -1840.9149 -2222.5718 381.6568 299.15 132.97 1878 -1839.8871 -2218.3166 378.4295 296.62 225.57 1879 -1838.7083 -2217.0148 378.3065 296.53 263.29 1880 -1841.0181 -2218.6465 377.6284 296.00 219.55 1881 -1839.7008 -2221.7234 382.0226 299.44 180.42 1882 -1841.0182 -2223.9609 382.9428 300.16 108.77 1883 -1842.7984 -2223.3814 380.5829 298.31 78.00 1884 -1843.8955 -2219.4270 375.5315 294.35 100.24 1885 -1844.2479 -2213.0666 368.8187 289.09 160.30 1886 -1846.0148 -2206.1691 360.1543 282.30 218.54 1887 -1847.6922 -2200.6731 352.9809 276.68 268.99 1888 -1848.1303 -2197.9134 349.7831 274.17 296.96 1889 -1846.3374 -2198.4015 352.0641 275.96 298.69 1890 -1847.9275 -2201.9219 353.9945 277.47 234.29 1891 -1847.8000 -2207.8048 360.0048 282.18 169.07 1892 -1853.1624 -2215.1670 362.0046 283.75 45.77 1893 -1854.3022 -2223.0714 368.7693 289.05 -28.04 1894 -1856.9899 -2230.7892 373.7993 293.00 -118.10 1895 -1855.9967 -2237.5614 381.5647 299.08 -155.24 1896 -1852.6869 -2242.6663 389.9794 305.68 -162.48 1897 -1849.1973 -2245.2229 396.0256 310.42 -140.94 1898 -1853.9805 -2244.3918 390.4113 306.02 -132.61 1899 -1856.0674 -2239.9498 383.8824 300.90 -21.57 1900 -1856.9021 -2232.5040 375.6020 294.41 130.61 1901 -1857.7345 -2223.4472 365.7127 286.66 298.88 1902 -1860.5689 -2214.8560 354.2871 277.70 440.68 1903 -1859.6745 -2208.9256 349.2510 273.75 568.03 1904 -1860.8828 -2207.0175 346.1347 271.31 592.40 1905 -1862.8790 -2209.2824 346.4034 271.52 538.34 1906 -1864.1644 -2214.7304 350.5659 274.78 423.84 1907 -1863.5406 -2221.6505 358.1099 280.70 278.84 1908 -1865.1442 -2228.2348 363.0906 284.60 102.23 1909 -1863.9799 -2233.2126 369.2326 289.42 -26.77 1910 -1865.5240 -2236.1931 370.6692 290.54 -152.10 1911 -1870.5156 -2237.5248 367.0093 287.67 -257.36 1912 -1871.8361 -2238.1318 366.2958 287.11 -299.24 1913 -1873.0110 -2238.8791 365.8681 286.78 -342.10 1914 -1873.3435 -2240.1719 366.8283 287.53 -376.01 1915 -1870.4037 -2241.9982 371.5944 291.27 -388.38 1916 -1869.0847 -2243.9635 374.8788 293.84 -420.39 1917 -1870.2749 -2245.4640 375.1891 294.08 -453.40 1918 -1869.2210 -2245.9901 376.7692 295.32 -442.77 1919 -1868.5514 -2245.2336 376.6822 295.26 -418.12 1920 -1868.4678 -2243.2482 374.7805 293.76 -369.30 1921 -1871.5416 -2240.6068 369.0652 289.28 -318.34 1922 -1874.6505 -2238.2977 363.6472 285.04 -245.97 1923 -1872.7323 -2237.3080 364.5757 285.77 -147.04 1924 -1873.3625 -2238.0078 364.6453 285.82 -105.97 1925 -1872.6657 -2239.9776 367.3119 287.91 -68.78 1926 -1870.7065 -2242.1918 371.4853 291.18 -39.42 1927 -1868.0616 -2243.3963 375.3347 294.20 -1.95 1928 -1871.9251 -2242.7642 370.8391 290.68 12.59 1929 -1874.7096 -2240.5255 365.8159 286.74 87.40 1930 -1873.5060 -2237.8290 364.3231 285.57 199.44 1931 -1872.4179 -2235.9315 363.5136 284.93 287.08 1932 -1870.8286 -2235.6540 364.8255 285.96 351.73 1933 -1866.9344 -2237.0228 370.0884 290.09 395.90 1934 -1868.4212 -2239.1270 370.7058 290.57 367.86 1935 -1867.8085 -2240.5771 372.7686 292.19 372.35 1936 -1866.2238 -2240.1726 373.9487 293.11 399.49 1937 -1868.0571 -2237.3619 369.3049 289.47 440.44 1938 -1866.7226 -2232.8047 366.0821 286.95 556.35 1939 -1865.4007 -2228.0284 362.6277 284.24 679.49 1940 -1865.8839 -2224.6336 358.7496 281.20 781.81 1941 -1865.4628 -2223.6809 358.2181 280.78 866.97 1942 -1860.4527 -2225.3325 364.8798 286.00 942.24 1943 -1859.8189 -2228.8063 368.9875 289.22 936.85 1944 -1858.7713 -2232.8088 374.0375 293.18 932.53 1945 -1863.8086 -2236.1316 372.3231 291.84 881.52 1946 -1861.9054 -2237.9437 376.0382 294.75 912.64 1947 -1861.4017 -2237.7788 376.3770 295.02 927.66 1948 -1862.3199 -2235.4584 373.1385 292.48 966.97 1949 -1859.7266 -2231.5269 371.8003 291.43 1064.71 1950 -1862.3148 -2227.0809 364.7661 285.91 1129.47 1951 -1865.6855 -2223.6253 357.9398 280.56 1203.68 1952 -1863.0145 -2222.5633 359.5488 281.83 1294.14 1953 -1862.1292 -2224.3962 362.2669 283.96 1306.72 1954 -1861.6955 -2228.4783 366.7827 287.50 1283.23 1955 -1863.1179 -2233.3151 370.1973 290.17 1226.26 1956 -1865.9537 -2237.2057 371.2521 291.00 1166.46 1957 -1867.1117 -2239.0960 371.9843 291.57 1139.36 1958 -1863.7090 -2238.9237 375.2147 294.10 1153.74 1959 -1862.6664 -2237.2959 374.6294 293.65 1142.41 1960 -1865.2993 -2235.1241 369.8247 289.88 1113.85 1961 -1863.1565 -2233.3266 370.1702 290.15 1124.74 1962 -1863.0010 -2232.3850 369.3840 289.53 1090.67 1963 -1861.1991 -2232.4483 371.2492 291.00 1062.53 1964 -1862.7010 -2233.5175 370.8165 290.66 993.69 1965 -1863.3272 -2235.3918 372.0646 291.64 935.58 1966 -1862.4247 -2237.6062 375.1815 294.08 885.50 1967 -1862.1076 -2239.4163 377.3087 295.75 840.59 1968 -1862.3819 -2240.0877 377.7059 296.06 823.64 1969 -1858.9150 -2239.1886 380.2736 298.07 874.53 1970 -1861.5927 -2236.5815 374.9888 293.93 909.96 1971 -1864.2174 -2232.6574 368.4401 288.79 1003.34 1972 -1864.0008 -2228.3522 364.3514 285.59 1134.41 1973 -1865.2738 -2224.6688 359.3950 281.70 1241.51 1974 -1863.0399 -2222.4396 359.3997 281.71 1355.81 1975 -1860.8625 -2222.0843 361.2217 283.14 1421.67 1976 -1861.4912 -2223.6129 362.1217 283.84 1426.21 1977 -1858.9993 -2226.8337 367.8344 288.32 1422.04 1978 -1858.0592 -2231.2899 373.2308 292.55 1361.61 1979 -1860.9211 -2236.1766 375.2555 294.14 1257.74 1980 -1861.3271 -2240.6523 379.3252 297.33 1175.67 1981 -1861.0266 -2244.0225 382.9959 300.20 1091.16 1982 -1860.8596 -2245.7867 384.9272 301.72 1014.16 1983 -1861.6519 -2245.8204 384.1684 301.12 946.74 1984 -1863.7280 -2244.3791 380.6510 298.37 890.52 1985 -1862.3805 -2241.9995 379.6189 297.56 877.46 1986 -1860.3296 -2239.2005 378.8709 296.97 867.92 1987 -1862.1503 -2236.3040 374.1537 293.27 838.21 1988 -1862.6044 -2233.5528 370.9483 290.76 838.33 1989 -1862.7076 -2231.0474 368.3398 288.72 835.38 1990 -1863.7835 -2228.7183 364.9349 286.05 818.63 1991 -1864.0058 -2226.4990 362.4932 284.13 802.35 1992 -1860.8591 -2224.4490 363.5899 284.99 796.67 1993 -1856.8131 -2222.7407 365.9276 286.83 774.45 1994 -1857.9760 -2221.6359 363.6599 285.05 703.89 1995 -1858.2309 -2221.5156 363.2847 284.75 651.69 1996 -1859.2945 -2222.6139 363.3195 284.78 584.22 1997 -1856.6669 -2224.7758 368.1089 288.54 545.71 1998 -1857.6558 -2227.4321 369.7763 289.84 476.81 1999 -1858.9372 -2229.8006 370.8633 290.69 436.06 2000 -1858.0249 -2231.2471 373.2221 292.54 433.21 Average Values for the Last 250 Out of 2000 Dynamics Steps Simulation Time 4.0000 Picosecond Total Energy -1852.4304 Kcal/mole (+/- 11.1830) Potential Energy -2225.7134 Kcal/mole (+/- 11.3842) Kinetic Energy 373.2830 Kcal/mole (+/- 11.9467) Temperature 292.59 Kelvin (+/- 9.36) Pressure 436.48 Atmosphere (+/- 411.98) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2000 Dynamics Steps Current Time 4.0000 Picosecond Current Potential -2231.2471 Kcal/mole Current Kinetic 373.2221 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 8 Coordinate File anion.008 MD Step E Total E Potential E Kinetic Temp Pres 2001 -1861.2587 -2231.3383 370.0797 290.08 417.94 2002 -1864.7660 -2230.1183 365.3523 286.37 440.04 2003 -1867.9584 -2228.2700 360.3116 282.42 481.83 2004 -1867.5257 -2226.8923 359.3666 281.68 548.60 2005 -1866.9142 -2227.0304 360.1162 282.27 585.59 2006 -1868.6129 -2229.1616 360.5487 282.61 575.00 2007 -1869.2758 -2232.8936 363.6178 285.01 548.20 2008 -1868.0950 -2236.9251 368.8301 289.10 514.34 2009 -1870.1625 -2239.4795 369.3170 289.48 463.61 2010 -1870.6502 -2239.3389 368.6888 288.99 475.66 2011 -1872.7638 -2236.6016 363.8377 285.19 518.10 2012 -1872.4550 -2232.6133 360.1583 282.30 617.76 2013 -1872.8173 -2229.2680 356.4507 279.40 710.19 2014 -1873.2215 -2228.1200 354.8986 278.18 784.84 2015 -1873.9403 -2229.6828 355.7425 278.84 823.06 2016 -1877.1772 -2233.2237 356.0465 279.08 813.79 2017 -1876.8578 -2237.3269 360.4690 282.55 822.49 2018 -1875.9691 -2240.6791 364.7100 285.87 820.07 2019 -1878.3697 -2242.4628 364.0931 285.39 799.23 2020 -1879.5901 -2242.5850 362.9949 284.53 809.21 2021 -1880.3599 -2241.4943 361.1344 283.07 826.44 2022 -1882.3414 -2239.8847 357.5433 280.25 837.11 2023 -1885.4438 -2238.5889 353.1452 276.81 840.56 2024 -1881.5509 -2238.3369 356.7860 279.66 884.19 2025 -1884.0622 -2239.2132 355.1509 278.38 839.84 2026 -1884.7186 -2240.6835 355.9650 279.02 821.54 2027 -1883.2306 -2242.0399 358.8093 281.25 812.25 2028 -1880.8297 -2242.6467 361.8171 283.60 813.89 2029 -1882.5367 -2242.2332 359.6965 281.94 800.72 2030 -1883.8875 -2241.0255 357.1380 279.94 819.64 2031 -1883.6812 -2239.5784 355.8972 278.96 853.61 2032 -1886.1947 -2238.4990 352.3043 276.15 857.84 2033 -1884.0216 -2238.4235 354.4018 277.79 889.80 2034 -1886.3721 -2239.7066 353.3344 276.95 850.09 2035 -1888.1389 -2242.1998 354.0609 277.52 807.46 2036 -1886.8563 -2245.3228 358.4665 280.98 771.17 2037 -1884.6205 -2248.1571 363.5365 284.95 734.95 2038 -1883.4609 -2249.8468 366.3858 287.18 710.56 2039 -1885.4210 -2250.0279 364.6069 285.79 702.90 2040 -1886.7466 -2248.9825 362.2359 283.93 746.78 2041 -1880.7172 -2247.3818 366.6647 287.40 867.86 2042 -1879.0734 -2245.7440 366.6706 287.41 949.15 2043 -1877.1277 -2244.4368 367.3092 287.91 1053.21 2044 -1876.0500 -2243.7228 367.6728 288.19 1141.95 2045 -1879.4743 -2243.6330 364.1587 285.44 1182.13 2046 -1877.5780 -2244.1189 366.5409 287.31 1246.43 2047 -1876.6210 -2245.0161 368.3951 288.76 1252.10 2048 -1876.6177 -2246.1230 369.5053 289.63 1221.35 2049 -1881.4575 -2247.5177 366.0602 286.93 1127.50 2050 -1884.2737 -2249.6094 365.3357 286.36 1032.08 2051 -1886.8349 -2252.8157 365.9807 286.87 898.79 2052 -1883.7466 -2257.1525 373.4059 292.69 775.30 2053 -1883.4661 -2262.1553 378.6892 296.83 589.22 2054 -1885.0494 -2267.0493 381.9999 299.42 388.21 2055 -1884.4548 -2271.1857 386.7309 303.13 208.50 2056 -1883.5279 -2274.0276 390.4997 306.09 31.38 2057 -1880.9150 -2275.1240 394.2090 308.99 -117.94 2058 -1880.5013 -2274.2076 393.7063 308.60 -263.42 2059 -1880.5128 -2271.2991 390.7863 306.31 -371.89 2060 -1882.9247 -2266.7427 383.8180 300.85 -460.82 2061 -1881.9040 -2261.2169 379.3129 297.32 -482.43 2062 -1881.2421 -2255.6339 374.3918 293.46 -487.64 2063 -1882.5903 -2251.1420 368.5517 288.88 -483.84 2064 -1880.8870 -2248.9937 368.1067 288.53 -444.23 2065 -1882.7011 -2249.9738 367.2728 287.88 -445.40 2066 -1877.8861 -2253.9968 376.1107 294.81 -400.84 2067 -1880.0074 -2259.9336 379.9262 297.80 -433.12 2068 -1883.0038 -2265.8755 382.8717 300.11 -436.58 2069 -1881.5759 -2270.0204 388.4445 304.47 -374.33 2070 -1879.7897 -2270.8485 391.0588 306.52 -276.04 2071 -1880.4669 -2267.3491 386.8821 303.25 -136.10 2072 -1884.4716 -2259.5259 375.0542 293.98 50.05 2073 -1880.4904 -2248.7299 368.2395 288.64 349.56 2074 -1878.3244 -2237.1038 358.7794 281.22 623.39 2075 -1878.5767 -2227.2975 348.7208 273.34 861.82 2076 -1877.8581 -2221.6766 343.8185 269.50 1050.91 2077 -1880.0301 -2221.3617 341.3316 267.55 1128.39 2078 -1877.6936 -2225.9342 348.2407 272.96 1157.50 2079 -1878.5634 -2233.6121 355.0487 278.30 1080.28 2080 -1878.2890 -2241.8246 363.5356 284.95 990.35 2081 -1878.9164 -2248.2575 369.3410 289.50 896.01 2082 -1878.0166 -2251.4861 373.4695 292.74 849.78 2083 -1875.2938 -2251.3960 376.1022 294.80 856.09 2084 -1874.7523 -2248.9233 374.1710 293.29 878.32 2085 -1874.5782 -2245.5169 370.9387 290.75 923.17 2086 -1875.7272 -2242.4056 366.6784 287.41 955.08 2087 -1875.1068 -2240.1321 365.0253 286.12 986.29 2088 -1871.5562 -2238.5394 366.9832 287.65 1014.60 2089 -1872.9381 -2237.0818 364.1438 285.43 989.50 2090 -1876.1871 -2235.4884 359.3013 281.63 967.22 2091 -1877.2369 -2234.1581 356.9212 279.77 962.16 2092 -1875.6038 -2233.9189 358.3151 280.86 949.20 2093 -1876.5731 -2235.5318 358.9587 281.36 875.13 2094 -1878.0657 -2239.2462 361.1805 283.10 766.96 2095 -1876.5575 -2244.5019 367.9444 288.41 650.62 2096 -1876.5256 -2249.8713 373.3457 292.64 504.76 2097 -1875.8410 -2253.5425 377.7015 296.05 391.48 2098 -1876.8891 -2254.1936 377.3045 295.74 310.63 2099 -1880.5734 -2251.5571 370.9837 290.79 272.31 2100 -1881.2826 -2246.5808 365.2982 286.33 307.62 2101 -1881.6540 -2240.8447 359.1907 281.54 352.49 2102 -1881.1605 -2235.9459 354.7854 278.09 394.94 2103 -1880.9865 -2233.0008 352.0143 275.92 407.44 2104 -1878.2807 -2232.3351 354.0544 277.52 409.08 2105 -1880.8109 -2233.4364 352.6255 276.40 340.84 2106 -1880.9904 -2235.4075 354.4171 277.80 294.51 2107 -1879.6515 -2237.4165 357.7650 280.43 246.59 2108 -1879.9304 -2238.7565 358.8260 281.26 185.48 2109 -1881.2923 -2239.0138 357.7215 280.39 130.95 2110 -1882.8019 -2238.1735 355.3716 278.55 91.87 2111 -1884.2847 -2236.5858 352.3011 276.14 66.66 2112 -1884.1943 -2234.8502 350.6559 274.85 60.55 2113 -1885.7728 -2233.5558 347.7829 272.60 37.88 2114 -1888.8851 -2233.0841 344.1991 269.79 3.50 2115 -1890.4505 -2233.5629 343.1124 268.94 -25.84 2116 -1889.5934 -2234.8267 345.2333 270.60 -54.94 2117 -1890.0505 -2236.4188 346.3683 271.49 -109.56 2118 -1890.3004 -2237.7542 347.4538 272.35 -157.64 2119 -1891.8457 -2238.3286 346.4830 271.58 -207.03 2120 -1891.9961 -2237.8769 345.8809 271.11 -226.91 2121 -1894.3754 -2236.4547 342.0792 268.13 -251.72 2122 -1892.0836 -2234.4797 342.3960 268.38 -224.26 2123 -1889.5218 -2232.5963 343.0745 268.91 -211.83 2124 -1889.7338 -2231.6046 341.8708 267.97 -233.47 2125 -1892.1916 -2232.4382 340.2466 266.70 -290.50 2126 -1888.5459 -2235.7663 347.2204 272.16 -337.51 2127 -1890.0608 -2241.3969 351.3361 275.39 -482.03 2128 -1891.5641 -2248.1448 356.5807 279.50 -626.58 2129 -1891.6205 -2254.4334 362.8128 284.38 -750.90 2130 -1891.0815 -2258.7459 367.6644 288.19 -837.46 2131 -1893.0157 -2260.1982 367.1825 287.81 -886.27 2132 -1890.2969 -2258.8812 368.5843 288.91 -832.90 2133 -1888.7969 -2255.5272 366.7302 287.45 -752.54 2134 -1884.7556 -2251.1175 366.3619 287.17 -610.61 2135 -1885.9429 -2246.6507 360.7078 282.73 -492.84 2136 -1882.2166 -2243.0853 360.8688 282.86 -321.13 2137 -1881.1744 -2240.8783 359.7039 281.95 -200.68 2138 -1883.6516 -2239.7894 356.1377 279.15 -118.14 2139 -1884.9494 -2239.1752 354.2258 277.65 -35.60 2140 -1883.7078 -2238.3827 354.6749 278.01 47.33 2141 -1884.8193 -2237.0933 352.2741 276.12 95.70 2142 -1882.0936 -2235.5446 353.4510 277.05 167.71 2143 -1882.7881 -2234.1841 351.3960 275.44 184.60 2144 -1884.6974 -2233.3288 348.6315 273.27 183.27 2145 -1884.4161 -2233.1091 348.6930 273.32 178.25 2146 -1881.2328 -2233.4596 352.2268 276.09 162.11 2147 -1876.3488 -2234.2094 357.8606 280.50 125.24 2148 -1874.8580 -2235.1433 360.2852 282.40 40.30 2149 -1874.1960 -2236.1324 361.9363 283.70 -50.36 2150 -1872.0128 -2237.2334 365.2206 286.27 -133.08 2151 -1873.5911 -2238.6068 365.0157 286.11 -249.08 2152 -1875.8909 -2240.5053 364.6144 285.80 -354.94 2153 -1872.4888 -2243.1140 370.6252 290.51 -414.35 2154 -1871.5305 -2246.1316 374.6011 293.62 -502.96 2155 -1874.0633 -2248.8290 374.7657 293.75 -591.03 2156 -1874.0011 -2250.6428 376.6417 295.22 -627.14 2157 -1871.5390 -2251.3567 379.8176 297.71 -635.74 2158 -1872.0834 -2250.9349 378.8515 296.96 -656.72 2159 -1871.6321 -2249.4888 377.8568 296.18 -644.25 2160 -1870.2281 -2247.1601 376.9321 295.45 -613.30 2161 -1870.5439 -2244.0072 373.4633 292.73 -581.33 2162 -1864.6118 -2240.1778 375.5661 294.38 -484.06 2163 -1862.4049 -2235.8567 373.4519 292.72 -422.69 2164 -1860.1081 -2231.4866 371.3785 291.10 -343.69 2165 -1859.5100 -2227.7451 368.2351 288.63 -286.69 2166 -1860.2773 -2225.2624 364.9851 286.09 -255.60 2167 -1859.8573 -2224.3962 364.5389 285.74 -240.13 2168 -1862.4180 -2225.0712 362.6533 284.26 -276.10 2169 -1863.5445 -2226.8756 363.3311 284.79 -309.24 2170 -1863.5237 -2229.1938 365.6701 286.62 -345.99 2171 -1861.9146 -2231.2882 369.3736 289.53 -369.97 2172 -1862.5844 -2232.5246 369.9402 289.97 -397.35 2173 -1859.6573 -2232.6266 372.9693 292.34 -365.08 2174 -1861.1093 -2231.6418 370.5325 290.43 -351.21 2175 -1865.7061 -2229.8506 364.1445 285.43 -325.05 2176 -1861.7782 -2227.7451 365.9669 286.86 -219.65 2177 -1859.5555 -2225.5976 366.0422 286.92 -158.33 2178 -1854.9314 -2223.5706 368.6393 288.95 -80.21 2179 -1851.0810 -2221.8726 370.7916 290.64 -25.22 2180 -1850.3600 -2220.5957 370.2357 290.20 1.47 2181 -1850.0362 -2219.6330 369.5968 289.70 30.29 2182 -1850.2518 -2218.6945 368.4427 288.80 56.11 2183 -1849.5798 -2217.5524 367.9726 288.43 92.64 2184 -1851.7950 -2216.2698 364.4748 285.69 103.58 2185 -1850.8771 -2215.2224 364.3453 285.59 134.14 2186 -1850.0342 -2214.7907 364.7565 285.91 133.82 2187 -1850.2082 -2215.1816 364.9734 286.08 106.69 2188 -1849.3327 -2216.6050 367.2723 287.88 74.34 2189 -1849.4482 -2219.3243 369.8761 289.92 17.93 2190 -1849.6859 -2223.4514 373.7655 292.97 -49.14 2191 -1849.6031 -2228.6491 379.0460 297.11 -122.75 2192 -1845.7779 -2234.0211 388.2432 304.32 -167.77 2193 -1845.6842 -2238.3304 392.6462 307.77 -228.98 2194 -1848.3321 -2240.4905 392.1584 307.39 -253.80 2195 -1849.4873 -2240.1651 390.6779 306.23 -207.18 2196 -1850.4129 -2237.7111 387.2983 303.58 -117.57 2197 -1850.5662 -2233.9191 383.3529 300.48 9.45 2198 -1846.5964 -2229.7430 383.1466 300.32 177.54 2199 -1849.9106 -2225.9164 376.0059 294.73 278.53 2200 -1850.0473 -2223.0097 372.9623 292.34 412.10 2201 -1846.8852 -2221.2421 374.3569 293.43 538.32 2202 -1847.4109 -2220.4076 372.9967 292.37 609.51 2203 -1845.4584 -2220.3382 374.8798 293.84 695.14 2204 -1850.9816 -2221.1675 370.1860 290.16 703.98 2205 -1850.9262 -2223.4216 372.4953 291.97 753.64 2206 -1849.8708 -2227.7426 377.8719 296.19 760.15 2207 -1851.1897 -2234.3225 383.1329 300.31 708.93 2208 -1850.7255 -2242.7067 391.9813 307.25 644.15 2209 -1850.7178 -2251.5818 400.8640 314.21 551.89 2210 -1850.5118 -2258.7253 408.2135 319.97 474.62 2211 -1848.7546 -2261.7257 412.9711 323.70 458.55 2212 -1846.9578 -2259.1194 412.1616 323.07 517.16 2213 -1846.9349 -2251.3243 404.3894 316.97 642.30 2214 -1846.6985 -2240.5808 393.8822 308.74 823.19 2215 -1845.7773 -2229.8561 384.0788 301.05 1009.65 2216 -1844.2547 -2221.7141 377.4594 295.86 1157.40 2217 -1844.0045 -2217.6511 373.6466 292.88 1227.41 2218 -1843.6594 -2217.9235 374.2642 293.36 1229.62 2219 -1842.6011 -2221.6125 379.0114 297.08 1177.89 2220 -1844.1546 -2226.8562 382.7016 299.97 1075.95 2221 -1843.4377 -2231.3556 387.9178 304.06 1009.19 2222 -1847.0398 -2233.1275 386.0877 302.63 951.81 2223 -1847.3137 -2231.3088 383.9951 300.99 1003.68 2224 -1845.3278 -2226.5123 381.1845 298.78 1127.48 2225 -1842.1812 -2220.2468 378.0656 296.34 1295.71 2226 -1841.8597 -2214.1331 372.2734 291.80 1454.90 2227 -1840.9500 -2209.3006 368.3506 288.72 1618.25 2228 -1838.6935 -2206.0736 367.3801 287.96 1763.56 2229 -1836.0493 -2204.0961 368.0468 288.49 1876.05 2230 -1833.8117 -2202.6792 368.8675 289.13 1956.16 2231 -1832.8827 -2201.1010 368.2183 288.62 2008.57 2232 -1833.1278 -2198.9171 365.7893 286.72 2045.87 2233 -1832.5128 -2196.2808 363.7681 285.13 2086.49 2234 -1831.2151 -2193.9551 362.7400 284.33 2115.50 2235 -1833.2375 -2192.9344 359.6970 281.94 2092.39 2236 -1833.0139 -2193.9906 360.9767 282.94 2059.95 2237 -1831.7069 -2197.1643 365.4574 286.46 1987.15 2238 -1830.2860 -2201.5996 371.3136 291.05 1883.67 2239 -1829.4469 -2206.0061 376.5592 295.16 1770.15 2240 -1827.0157 -2209.3349 382.3191 299.67 1685.62 2241 -1827.4112 -2211.1817 383.7705 300.81 1602.09 2242 -1827.9298 -2211.8158 383.8860 300.90 1555.45 2243 -1831.1891 -2211.8972 380.7081 298.41 1509.78 2244 -1832.3013 -2212.0563 379.7550 297.66 1499.75 2245 -1830.8412 -2212.5845 381.7433 299.22 1505.47 2246 -1830.9549 -2213.2854 382.3305 299.68 1497.02 2247 -1828.7484 -2213.7956 385.0472 301.81 1523.12 2248 -1827.6759 -2213.9031 386.2273 302.74 1551.69 2249 -1825.5998 -2213.6344 388.0346 304.15 1611.34 2250 -1826.1869 -2213.1967 387.0098 303.35 1665.91 Average Values for the Last 250 Out of 2250 Dynamics Steps Simulation Time 4.5000 Picosecond Total Energy -1868.1146 Kcal/mole (+/- 18.2943) Potential Energy -2235.9401 Kcal/mole (+/- 15.7048) Kinetic Energy 367.8255 Kcal/mole (+/- 13.2194) Temperature 288.31 Kelvin (+/- 10.36) Pressure 435.65 Atmosphere (+/- 695.72) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2250 Dynamics Steps Current Time 4.5000 Picosecond Current Potential -2213.1967 Kcal/mole Current Kinetic 387.0098 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 9 Coordinate File anion.009 MD Step E Total E Potential E Kinetic Temp Pres 2251 -1828.2407 -2212.9706 384.7299 301.56 1728.03 2252 -1826.4166 -2213.5413 387.1247 303.44 1815.83 2253 -1829.4940 -2215.3267 385.8328 302.43 1833.06 2254 -1828.4203 -2218.3147 389.8943 305.61 1864.60 2255 -1827.9622 -2221.9325 393.9703 308.81 1845.50 2256 -1825.2274 -2225.0787 399.8513 313.42 1827.09 2257 -1823.8380 -2226.7202 402.8822 315.79 1792.00 2258 -1822.0799 -2226.4689 404.3890 316.97 1780.78 2259 -1818.5762 -2224.8373 406.2611 318.44 1800.48 2260 -1816.8477 -2222.8206 405.9729 318.21 1815.85 2261 -1817.4331 -2221.3581 403.9250 316.61 1828.51 2262 -1820.6325 -2220.9113 400.2789 313.75 1833.36 2263 -1823.9026 -2221.3054 397.4028 311.50 1848.92 2264 -1824.1935 -2221.8818 397.6884 311.72 1891.39 2265 -1826.6686 -2221.8253 395.1567 309.74 1920.29 2266 -1825.0757 -2220.7465 395.6708 310.14 1999.49 2267 -1826.6263 -2219.0201 392.3938 307.57 2051.45 2268 -1826.8281 -2217.7058 390.8776 306.38 2119.42 2269 -1827.4496 -2217.9361 390.4865 306.08 2160.33 2270 -1824.8552 -2220.1242 395.2689 309.82 2200.46 2271 -1823.3234 -2223.6499 400.3265 313.79 2207.13 2272 -1821.3168 -2227.1407 405.8239 318.10 2225.96 2273 -1819.8047 -2229.1323 409.3275 320.84 2265.84 2274 -1822.0650 -2228.5705 406.5055 318.63 2319.76 2275 -1822.8843 -2225.2217 402.3374 315.36 2433.06 2276 -1824.2264 -2219.6498 395.4234 309.95 2558.34 2277 -1824.9006 -2213.0158 388.1152 304.22 2687.15 2278 -1823.7689 -2206.7905 383.0216 300.22 2797.58 2279 -1823.6256 -2202.2977 378.6721 296.81 2844.05 2280 -1820.8936 -2200.4036 379.5100 297.47 2849.34 2281 -1821.3228 -2201.2162 379.8934 297.77 2760.81 2282 -1821.1409 -2204.0928 382.9519 300.17 2641.28 2283 -1819.8546 -2207.8981 388.0434 304.16 2506.52 2284 -1822.6770 -2211.3519 388.6749 304.66 2347.35 2285 -1824.3722 -2213.6266 389.2545 305.11 2240.29 2286 -1823.8014 -2214.7203 390.9189 306.41 2180.10 2287 -1826.0827 -2215.2537 389.1711 305.04 2115.38 2288 -1823.1415 -2216.2012 393.0597 308.09 2099.30 2289 -1822.9942 -2218.3028 395.3086 309.86 2024.87 2290 -1824.6244 -2221.6383 397.0139 311.19 1915.09 2291 -1826.7180 -2225.7219 399.0039 312.75 1775.87 2292 -1828.1597 -2229.6457 401.4861 314.70 1622.24 2293 -1826.4453 -2232.3444 405.8991 318.16 1485.49 2294 -1828.6018 -2232.8756 404.2738 316.88 1326.27 2295 -1824.6533 -2230.8960 406.2427 318.43 1253.84 2296 -1828.5061 -2226.8268 398.3207 312.22 1137.62 2297 -1828.5628 -2221.9666 393.4037 308.36 1101.63 2298 -1828.4064 -2217.9946 389.5882 305.37 1063.07 2299 -1832.6510 -2216.2249 383.5739 300.66 986.81 2300 -1835.9436 -2217.2477 381.3041 298.88 919.95 2301 -1837.5461 -2220.6696 383.1234 300.30 855.70 2302 -1836.0700 -2225.1634 389.0934 304.98 818.31 2303 -1835.4576 -2228.9575 393.4999 308.44 797.87 2304 -1830.9438 -2230.6413 399.6974 313.30 856.88 2305 -1829.2403 -2229.7747 400.5344 313.95 929.50 2306 -1831.1065 -2226.9336 395.8271 310.26 1014.00 2307 -1833.4151 -2223.3476 389.9325 305.64 1107.35 2308 -1831.3420 -2220.1106 388.7686 304.73 1210.09 2309 -1831.2227 -2217.6396 386.4169 302.89 1253.59 2310 -1834.8231 -2215.8784 381.0552 298.68 1254.46 2311 -1837.1529 -2214.7676 377.6147 295.99 1263.25 2312 -1836.0973 -2214.3153 378.2180 296.46 1285.20 2313 -1835.9944 -2214.4494 378.4550 296.64 1288.22 2314 -1841.2323 -2215.0864 373.8542 293.04 1259.16 2315 -1839.9939 -2216.3047 376.3108 294.96 1294.29 2316 -1835.6078 -2218.0372 382.4294 299.76 1322.65 2317 -1837.7154 -2219.7607 382.0452 299.46 1288.20 2318 -1838.4420 -2220.9189 382.4770 299.80 1283.73 2319 -1838.6217 -2221.2314 382.6096 299.90 1275.78 2320 -1837.7660 -2220.6615 382.8955 300.13 1270.00 2321 -1838.1617 -2219.4926 381.3309 298.90 1244.53 2322 -1839.0072 -2218.3350 379.3278 297.33 1207.95 2323 -1839.3524 -2217.9636 378.6112 296.77 1158.27 2324 -1838.8900 -2218.9743 380.0843 297.92 1090.44 2325 -1838.1607 -2221.4803 383.3196 300.46 1001.84 2326 -1835.3090 -2225.0129 389.7039 305.46 916.73 2327 -1834.6610 -2228.6510 393.9900 308.82 812.45 2328 -1834.3479 -2231.3744 397.0265 311.20 732.63 2329 -1836.9820 -2232.4815 395.4994 310.00 663.88 2330 -1839.3799 -2231.7946 392.4147 307.59 643.64 2331 -1843.5455 -2229.7262 386.1807 302.70 645.77 2332 -1843.0008 -2227.2366 384.2358 301.18 713.37 2333 -1838.9847 -2225.5004 386.5156 302.96 800.13 2334 -1839.5590 -2225.3336 385.7746 302.38 837.96 2335 -1840.4723 -2226.8364 386.3641 302.84 873.62 2336 -1843.8425 -2229.2476 385.4051 302.09 878.92 2337 -1837.1029 -2231.3167 394.2139 309.00 960.54 2338 -1835.5501 -2231.8633 396.3132 310.64 979.76 2339 -1834.4745 -2230.3375 395.8629 310.29 1030.13 2340 -1831.4594 -2227.1810 395.7216 310.18 1107.80 2341 -1827.9380 -2223.3224 395.3844 309.91 1185.48 2342 -1826.6276 -2219.8190 393.1914 308.20 1241.20 2343 -1824.8663 -2217.6218 392.7555 307.85 1295.66 2344 -1822.9294 -2217.1887 394.2594 309.03 1333.48 2345 -1821.7470 -2218.2422 396.4952 310.79 1353.31 2346 -1821.6727 -2219.9704 398.2978 312.20 1364.63 2347 -1820.3788 -2221.4884 401.1096 314.40 1393.61 2348 -1825.2248 -2222.1650 396.9402 311.13 1387.79 2349 -1827.0709 -2221.9122 394.8413 309.49 1438.67 2350 -1823.6550 -2221.1671 397.5121 311.58 1525.23 2351 -1828.6450 -2220.4915 391.8465 307.14 1534.09 2352 -1826.8780 -2220.5916 393.7136 308.60 1606.30 2353 -1824.6133 -2221.8572 397.2439 311.37 1633.56 2354 -1824.7758 -2223.9434 399.1676 312.88 1612.87 2355 -1825.1859 -2226.1529 400.9670 314.29 1572.15 2356 -1823.5246 -2227.8574 404.3328 316.93 1524.32 2357 -1824.9811 -2228.7131 403.7319 316.46 1429.21 2358 -1824.2835 -2228.8544 404.5709 317.12 1343.10 2359 -1824.4437 -2228.7866 404.3428 316.94 1226.16 2360 -1825.6217 -2229.0260 403.4043 316.20 1090.91 2361 -1824.7995 -2229.9103 405.1108 317.54 966.55 2362 -1826.0440 -2231.4418 405.3978 317.76 824.80 2363 -1823.5442 -2233.3251 409.7809 321.20 733.33 2364 -1820.2923 -2234.9537 414.6613 325.02 662.15 2365 -1822.0397 -2235.3360 413.2963 323.95 596.26 2366 -1822.6579 -2233.5156 410.8577 322.04 611.75 2367 -1820.2117 -2229.0410 408.8294 320.45 707.10 2368 -1819.9017 -2222.2007 402.2990 315.33 834.38 2369 -1816.5636 -2214.2237 397.6601 311.70 1028.04 2370 -1814.8411 -2206.8318 391.9907 307.25 1204.17 2371 -1816.5541 -2201.7197 385.1656 301.90 1329.66 2372 -1816.9620 -2199.9814 383.0194 300.22 1415.84 2373 -1815.2386 -2201.5495 386.3109 302.80 1441.89 2374 -1818.5133 -2205.2562 386.7429 303.14 1363.80 2375 -1819.1597 -2209.5898 390.4301 306.03 1280.50 2376 -1821.5512 -2213.4351 391.8840 307.17 1153.95 2377 -1821.9482 -2216.2588 394.3106 309.07 1041.43 2378 -1824.3636 -2218.1818 393.8182 308.69 912.01 2379 -1824.1900 -2219.8738 395.6839 310.15 815.10 2380 -1823.2280 -2222.3221 399.0941 312.82 714.99 2381 -1823.7276 -2226.2427 402.5152 315.50 591.77 2382 -1824.0595 -2231.5434 407.4840 319.40 460.97 2383 -1823.1107 -2236.9944 413.8837 324.41 337.97 2384 -1826.4848 -2240.4315 413.9467 324.46 209.81 2385 -1828.3752 -2239.8009 411.4257 322.49 175.78 2386 -1827.5709 -2234.3803 406.8094 318.87 246.11 2387 -1827.5477 -2225.0978 397.5501 311.61 387.19 2388 -1829.1609 -2214.1807 385.0198 301.79 577.33 2389 -1827.1033 -2204.1986 377.0953 295.58 818.57 2390 -1823.3532 -2196.9618 373.6085 292.85 1046.44 2391 -1820.9610 -2193.2202 372.2592 291.79 1226.14 2392 -1818.9910 -2192.8683 373.8774 293.06 1364.72 2393 -1818.5691 -2195.1911 376.6221 295.21 1450.70 2394 -1820.4542 -2199.0710 378.6168 296.77 1488.92 2395 -1823.1983 -2203.2470 380.0487 297.89 1503.15 2396 -1820.0946 -2206.6297 386.5352 302.98 1548.74 2397 -1822.1757 -2208.4905 386.3149 302.81 1535.05 2398 -1820.0415 -2208.7461 388.7047 304.68 1571.84 2399 -1820.2871 -2207.9758 387.6887 303.88 1574.53 2400 -1818.6628 -2206.9531 388.2903 304.35 1587.88 2401 -1821.6080 -2206.2954 384.6874 301.53 1541.96 2402 -1821.5410 -2206.3292 384.7883 301.61 1507.71 2403 -1819.5414 -2207.0644 387.5230 303.75 1449.09 2404 -1823.0451 -2208.1241 385.0790 301.84 1323.40 2405 -1822.1067 -2209.0868 386.9801 303.33 1237.88 2406 -1822.0002 -2209.6997 387.6995 303.89 1128.84 2407 -1820.8651 -2209.9648 389.0997 304.99 1034.64 2408 -1818.6720 -2210.2380 391.5660 306.92 949.11 2409 -1820.0686 -2210.9317 390.8631 306.37 834.46 2410 -1816.8642 -2212.2699 395.4057 309.93 759.69 2411 -1821.9917 -2214.0247 392.0330 307.29 604.95 2412 -1825.5584 -2215.7053 390.1469 305.81 493.09 2413 -1826.8209 -2217.0157 390.1948 305.85 400.70 2414 -1824.1510 -2217.8997 393.7487 308.63 340.53 2415 -1823.6562 -2218.6058 394.9496 309.57 261.53 2416 -1821.3673 -2219.5806 398.2133 312.13 205.68 2417 -1820.5024 -2221.0403 400.5379 313.95 131.87 2418 -1820.4632 -2222.5797 402.1165 315.19 60.04 2419 -1821.5231 -2223.3738 401.8507 314.98 -2.71 2420 -1822.4560 -2222.7052 400.2492 313.73 -34.11 2421 -1821.2620 -2220.4321 399.1701 312.88 -20.25 2422 -1822.7233 -2217.0305 394.3072 309.07 -7.15 2423 -1821.1300 -2213.4734 392.3434 307.53 49.60 2424 -1821.8827 -2210.8146 388.9319 304.86 78.67 2425 -1822.6784 -2209.9169 387.2385 303.53 101.31 2426 -1820.8326 -2211.2683 390.4357 306.04 120.31 2427 -1821.0710 -2214.7127 393.6417 308.55 92.76 2428 -1819.6651 -2219.3543 399.6892 313.29 69.62 2429 -1819.9972 -2223.7369 403.7397 316.46 33.63 2430 -1820.4872 -2226.3370 405.8498 318.12 30.30 2431 -1818.6940 -2226.3557 407.6617 319.54 87.78 2432 -1815.3530 -2223.9786 408.6256 320.29 194.36 2433 -1815.7464 -2220.1560 404.4096 316.99 302.84 2434 -1815.3370 -2216.3455 401.0085 314.32 442.62 2435 -1813.8281 -2214.0238 400.1958 313.69 576.41 2436 -1817.3042 -2214.1646 396.8604 311.07 640.84 2437 -1816.6385 -2217.0088 400.3704 313.82 708.79 2438 -1821.5126 -2221.8395 400.3268 313.79 684.15 2439 -1819.5996 -2227.0943 407.4947 319.41 703.71 2440 -1822.1337 -2230.9564 408.8228 320.45 670.75 2441 -1821.4447 -2231.9143 410.4697 321.74 702.47 2442 -1821.6287 -2229.5271 407.8984 319.72 753.71 2443 -1824.7276 -2224.4716 399.7439 313.33 819.28 2444 -1826.8246 -2218.3793 391.5547 306.91 914.14 2445 -1826.2626 -2213.0381 386.7755 303.17 1010.64 2446 -1824.3158 -2209.5842 385.2684 301.99 1074.24 2447 -1824.3409 -2208.1572 383.8162 300.85 1080.93 2448 -1823.9943 -2208.0867 384.0924 301.06 1070.12 2449 -1828.9933 -2208.3604 379.3671 297.36 1012.61 2450 -1827.0498 -2208.2317 381.1819 298.78 1031.77 2451 -1827.6052 -2207.3176 379.7124 297.63 1027.43 2452 -1831.7426 -2205.5216 373.7790 292.98 1027.89 2453 -1829.8633 -2203.1990 373.3357 292.63 1101.23 2454 -1829.0627 -2200.8221 371.7594 291.40 1158.70 2455 -1827.0146 -2198.9776 371.9630 291.56 1235.15 2456 -1825.3678 -2198.4392 373.0714 292.42 1299.56 2457 -1826.7675 -2199.8730 373.1055 292.45 1324.13 2458 -1827.8278 -2203.4661 375.6383 294.44 1330.44 2459 -1829.6132 -2208.6772 379.0639 297.12 1296.37 2460 -1827.7379 -2214.3815 386.6435 303.06 1263.27 2461 -1824.7092 -2219.3487 394.6396 309.33 1210.20 2462 -1823.5562 -2222.6603 399.1040 312.83 1137.56 2463 -1823.1990 -2224.1611 400.9621 314.29 1072.64 2464 -1825.9330 -2224.4494 398.5164 312.37 995.12 2465 -1823.3179 -2224.4529 401.1350 314.42 967.47 2466 -1821.9961 -2224.7680 402.7719 315.71 908.11 2467 -1823.9850 -2225.3809 401.3959 314.63 832.46 2468 -1828.7124 -2226.0024 397.2900 311.41 761.47 2469 -1827.2346 -2226.4021 399.1676 312.88 764.09 2470 -1829.7055 -2226.3637 396.6581 310.91 742.31 2471 -1828.0814 -2225.7510 397.6696 311.71 794.59 2472 -1828.6920 -2224.6093 395.9174 310.33 849.19 2473 -1827.7211 -2223.2202 395.4991 310.00 950.82 2474 -1825.9135 -2222.0637 396.1501 310.51 1064.82 2475 -1823.0420 -2221.4192 398.3772 312.26 1178.70 2476 -1823.1230 -2221.1314 398.0085 311.97 1253.47 2477 -1824.0411 -2220.7547 396.7136 310.96 1315.74 2478 -1823.7481 -2219.8322 396.0841 310.46 1377.33 2479 -1819.9219 -2218.0400 398.1181 312.06 1454.99 2480 -1820.5346 -2215.3502 394.8156 309.47 1492.04 2481 -1821.3814 -2212.4701 391.0887 306.55 1544.39 2482 -1820.6581 -2210.6989 390.0408 305.73 1594.77 2483 -1822.4533 -2210.9839 388.5306 304.54 1591.56 2484 -1823.5235 -2213.2319 389.7083 305.47 1568.78 2485 -1826.2202 -2216.2405 390.0203 305.71 1512.89 2486 -1827.6453 -2218.2541 390.6088 306.17 1478.76 2487 -1829.8368 -2217.8463 388.0095 304.13 1464.40 2488 -1825.8473 -2214.6519 388.8046 304.76 1533.53 2489 -1825.8788 -2209.5378 383.6590 300.72 1576.72 2490 -1824.2910 -2204.4426 380.1516 297.97 1645.08 2491 -1823.4444 -2201.4386 377.9942 296.28 1670.52 2492 -1822.0769 -2201.6243 379.5474 297.50 1651.65 2493 -1820.3220 -2204.6818 384.3597 301.27 1582.09 2494 -1823.5492 -2209.2268 385.6776 302.31 1439.71 2495 -1822.6620 -2213.6802 391.0182 306.49 1331.79 2496 -1821.6433 -2216.9226 395.2793 309.83 1219.99 2497 -1823.6483 -2218.4483 394.8000 309.46 1112.70 2498 -1822.7857 -2218.5738 395.7881 310.23 1069.64 2499 -1824.3630 -2218.0395 393.6765 308.58 1029.89 2500 -1821.6379 -2217.5604 395.9225 310.34 1053.14 Average Values for the Last 250 Out of 2500 Dynamics Steps Simulation Time 5.0000 Picosecond Total Energy -1825.6231 Kcal/mole (+/- 6.0468) Potential Energy -2218.3382 Kcal/mole (+/- 9.2105) Kinetic Energy 392.7151 Kcal/mole (+/- 9.4824) Temperature 307.82 Kelvin (+/- 7.43) Pressure 1193.72 Atmosphere (+/- 593.06) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2500 Dynamics Steps Current Time 5.0000 Picosecond Current Potential -2217.5604 Kcal/mole Current Kinetic 395.9225 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 10 Coordinate File anion.010 MD Step E Total E Potential E Kinetic Temp Pres 2501 -1822.5559 -2217.5414 394.9855 309.60 1051.20 2502 -1823.6662 -2218.1201 394.4539 309.19 1070.07 2503 -1822.5929 -2219.3615 396.7686 311.00 1105.97 2504 -1824.7596 -2221.1167 396.3571 310.68 1104.93 2505 -1823.8088 -2223.0618 399.2530 312.95 1129.34 2506 -1823.7313 -2224.7439 401.0126 314.33 1131.60 2507 -1822.5625 -2225.6170 403.0545 315.93 1148.12 2508 -1821.6091 -2225.2867 403.6776 316.42 1174.26 2509 -1820.0813 -2223.6538 403.5725 316.33 1232.25 2510 -1817.7131 -2220.9535 403.2404 316.07 1325.60 2511 -1816.2753 -2217.5852 401.3098 314.56 1440.11 2512 -1815.9140 -2213.9790 398.0649 312.02 1576.59 2513 -1814.7185 -2210.5223 395.8039 310.24 1740.02 2514 -1817.9213 -2207.4335 389.5122 305.31 1877.13 2515 -1817.2812 -2204.8576 387.5764 303.79 2054.79 2516 -1819.5089 -2202.7742 383.2652 300.42 2188.15 2517 -1816.8999 -2201.0940 384.1941 301.14 2350.57 2518 -1815.0401 -2199.6732 384.6331 301.49 2474.47 2519 -1813.5914 -2198.4009 384.8094 301.63 2583.15 2520 -1813.6864 -2197.5005 383.8141 300.85 2663.30 2521 -1813.2419 -2197.5799 384.3380 301.26 2723.05 2522 -1814.0469 -2199.2365 385.1896 301.92 2730.43 2523 -1814.7844 -2202.4638 387.6795 303.88 2697.40 2524 -1816.5993 -2206.4034 389.8041 305.54 2620.99 2525 -1816.4001 -2209.6685 393.2685 308.26 2547.35 2526 -1815.4352 -2211.0060 395.5708 310.06 2477.52 2527 -1815.9582 -2209.8124 393.8541 308.72 2414.08 2528 -1814.5482 -2206.4917 391.9435 307.22 2390.84 2529 -1811.8121 -2202.3221 390.5101 306.09 2379.90 2530 -1811.9433 -2198.9643 387.0211 303.36 2334.59 2531 -1811.5649 -2197.9101 386.3452 302.83 2271.42 2532 -1813.1312 -2199.7770 386.6458 303.06 2145.50 2533 -1813.7112 -2203.9446 390.2334 305.88 1992.02 2534 -1812.7696 -2208.7726 396.0030 310.40 1827.57 2535 -1813.0510 -2212.2623 399.2113 312.91 1664.05 2536 -1809.9919 -2213.0186 403.0267 315.90 1570.87 2537 -1812.5956 -2210.7840 398.1883 312.11 1478.84 2538 -1808.8948 -2206.5233 397.6285 311.67 1498.31 2539 -1808.5923 -2201.8205 393.2282 308.22 1498.17 2540 -1808.6020 -2198.3452 389.7432 305.49 1512.20 2541 -1811.8833 -2197.3716 385.4884 302.16 1490.77 2542 -1811.2794 -2199.2844 388.0049 304.13 1486.86 2543 -1812.3167 -2203.3482 391.0314 306.50 1445.10 2544 -1808.6172 -2208.0657 399.4485 313.10 1449.11 2545 -1808.7750 -2211.9005 403.1256 315.98 1439.34 2546 -1807.1164 -2213.7653 406.6489 318.74 1499.58 2547 -1806.5399 -2213.3810 406.8411 318.89 1589.23 2548 -1806.9037 -2211.1789 404.2752 316.88 1705.05 2549 -1807.0209 -2208.1389 401.1180 314.41 1830.07 2550 -1807.0996 -2205.2476 398.1480 312.08 1932.16 2551 -1810.6781 -2202.9609 392.2828 307.48 1972.44 2552 -1810.7987 -2201.1239 390.3252 305.95 2011.52 2553 -1812.9173 -2199.1181 386.2008 302.72 1997.66 2554 -1811.5199 -2196.3105 384.7907 301.61 2006.94 2555 -1810.7119 -2192.3321 381.6202 299.13 2002.75 2556 -1811.1720 -2187.2495 376.0775 294.78 2001.24 2557 -1813.1205 -2181.7964 368.6759 288.98 1998.07 2558 -1814.0844 -2177.2693 363.1848 284.68 1995.21 2559 -1813.3973 -2175.0258 361.6285 283.46 1970.03 2560 -1809.7604 -2175.9404 366.1800 287.02 1917.58 2561 -1807.9211 -2180.0879 372.1668 291.72 1797.31 2562 -1806.6282 -2186.8110 380.1828 298.00 1642.28 2563 -1802.8056 -2195.0473 392.2417 307.45 1481.82 2564 -1807.4210 -2203.5639 396.1429 310.51 1240.68 2565 -1808.7546 -2211.2638 402.5092 315.50 1053.77 2566 -1811.9656 -2217.5405 405.5749 317.90 852.45 2567 -1810.8444 -2222.0092 411.1648 322.28 710.51 2568 -1812.1948 -2224.6234 412.4286 323.27 567.24 2569 -1811.1944 -2225.5640 414.3697 324.80 491.21 2570 -1810.3684 -2225.1214 414.7530 325.10 450.96 2571 -1812.7881 -2223.4440 410.6559 321.88 437.11 2572 -1811.1964 -2220.6906 409.4941 320.97 508.57 2573 -1815.4021 -2216.9645 401.5624 314.76 562.72 2574 -1815.0500 -2212.4641 397.4141 311.51 698.72 2575 -1819.7317 -2207.3482 387.6166 303.83 800.44 2576 -1820.9736 -2201.8174 380.8438 298.52 953.72 2577 -1821.1535 -2196.0932 374.9397 293.89 1103.24 2578 -1816.8119 -2190.4961 373.6842 292.91 1274.92 2579 -1816.5336 -2185.5370 369.0034 289.24 1386.10 2580 -1819.0513 -2182.1211 363.0698 284.59 1460.03 2581 -1816.1793 -2181.2897 365.1105 286.18 1529.14 2582 -1816.0506 -2183.3939 367.3433 287.94 1494.79 2583 -1816.9147 -2187.6748 370.7602 290.61 1402.82 2584 -1816.4723 -2192.4902 376.0179 294.73 1285.65 2585 -1817.6976 -2195.8626 378.1650 296.42 1148.57 2586 -1816.5050 -2196.3539 379.8489 297.74 1062.47 2587 -1815.5797 -2193.7068 378.1271 296.39 1005.68 2588 -1817.9914 -2188.8342 370.8429 290.68 960.68 2589 -1816.0487 -2183.4700 367.4213 288.00 974.62 2590 -1815.6215 -2179.2853 363.6637 285.05 957.30 2591 -1814.4162 -2177.5243 363.1081 284.62 930.30 2592 -1816.4414 -2178.9204 362.4790 284.12 846.09 2593 -1819.5628 -2183.6943 364.1315 285.42 727.46 2594 -1820.4870 -2191.5185 371.0315 290.83 591.75 2595 -1820.5859 -2201.3848 380.7989 298.48 431.01 2596 -1819.8767 -2211.6213 391.7447 307.06 273.41 2597 -1821.0770 -2220.2359 399.1588 312.87 130.13 2598 -1822.6795 -2225.3861 402.7066 315.65 50.06 2599 -1821.5924 -2225.8958 404.3034 316.91 67.01 2600 -1821.4346 -2221.4518 400.0172 313.55 145.76 2601 -1823.1845 -2212.8382 389.6537 305.42 277.95 2602 -1823.6691 -2202.0450 378.3759 296.58 453.53 2603 -1825.3853 -2191.7315 366.3463 287.15 596.59 2604 -1825.3558 -2184.5281 359.1723 281.53 695.02 2605 -1822.0614 -2182.1270 360.0656 282.23 723.30 2606 -1820.9827 -2184.7077 363.7249 285.10 637.59 2607 -1822.2787 -2191.0484 368.7697 289.05 481.25 2608 -1821.9042 -2199.1708 377.2666 295.71 321.08 2609 -1825.0946 -2207.0150 381.9205 299.36 143.21 2610 -1827.6957 -2212.9413 385.2457 301.97 24.44 2611 -1826.0588 -2216.1451 390.0863 305.76 -11.66 2612 -1826.4182 -2216.4508 390.0325 305.72 -22.57 2613 -1824.7629 -2214.2515 389.4886 305.29 34.14 2614 -1826.2591 -2210.4365 384.1774 301.13 89.46 2615 -1827.6859 -2206.2192 378.5333 296.71 162.22 2616 -1830.8635 -2202.8204 371.9568 291.55 204.18 2617 -1830.3765 -2201.0928 370.7163 290.58 243.61 2618 -1828.8537 -2201.1532 372.2996 291.82 236.74 2619 -1828.0938 -2202.3118 374.2180 293.32 189.37 2620 -1829.4973 -2203.4529 373.9556 293.12 117.85 2621 -1827.8377 -2203.6044 375.7668 294.54 84.58 2622 -1827.1172 -2202.2599 375.1427 294.05 52.56 2623 -1827.7517 -2199.5188 371.7671 291.40 36.90 2624 -1828.6240 -2196.1285 367.5045 288.06 39.10 2625 -1828.1063 -2193.1594 365.0531 286.14 52.74 2626 -1830.1002 -2191.5586 361.4584 283.32 32.72 2627 -1828.3645 -2191.9483 363.5838 284.99 32.35 2628 -1829.0195 -2194.4663 365.4468 286.45 -13.37 2629 -1827.0060 -2198.8032 371.7972 291.43 -41.63 2630 -1824.4354 -2204.3840 379.9486 297.82 -79.87 2631 -1826.0135 -2210.4147 384.4012 301.31 -145.83 2632 -1826.0180 -2216.1427 390.1246 305.79 -173.48 2633 -1822.1300 -2220.9675 398.8375 312.62 -160.24 2634 -1822.8277 -2224.2525 401.4247 314.65 -168.26 2635 -1826.3060 -2225.5262 399.2202 312.92 -148.69 2636 -1827.5781 -2224.7699 397.1918 311.33 -75.11 2637 -1828.0009 -2222.1973 394.1964 308.98 18.81 2638 -1827.0753 -2218.1545 391.0792 306.54 137.60 2639 -1827.3360 -2213.1718 385.8358 302.43 256.16 2640 -1827.6580 -2207.9906 380.3325 298.12 384.00 2641 -1826.4096 -2203.4427 377.0331 295.53 519.32 2642 -1822.1971 -2200.2059 378.0087 296.29 656.64 2643 -1818.8599 -2198.5663 379.7065 297.63 759.31 2644 -1816.3161 -2198.3820 382.0659 299.48 843.13 2645 -1813.7496 -2199.1726 385.4230 302.11 919.92 2646 -1814.1649 -2200.2708 386.1060 302.64 976.00 2647 -1814.4916 -2201.0748 386.5832 303.02 1051.60 2648 -1813.6254 -2201.2204 387.5950 303.81 1148.97 2649 -1813.7392 -2200.6187 386.8796 303.25 1249.90 2650 -1810.6774 -2199.5849 388.9075 304.84 1384.34 2651 -1809.4039 -2198.7202 389.3163 305.16 1488.48 2652 -1812.3651 -2198.6257 386.2606 302.76 1545.52 2653 -1809.9274 -2199.6591 389.7317 305.48 1619.17 2654 -1804.9650 -2201.5666 396.6016 310.87 1653.48 2655 -1808.0295 -2203.4673 395.4378 309.96 1595.06 2656 -1808.9343 -2204.5403 395.6060 310.09 1569.85 2657 -1810.9118 -2204.4582 393.5464 308.47 1529.02 2658 -1812.0599 -2203.3254 391.2655 306.69 1503.03 2659 -1812.5058 -2201.6290 389.1231 305.01 1483.47 2660 -1813.5363 -2200.0182 386.4819 302.94 1457.94 2661 -1811.8844 -2199.1199 387.2354 303.53 1446.25 2662 -1811.6130 -2199.2221 387.6091 303.82 1403.42 2663 -1814.2811 -2200.1029 385.8218 302.42 1334.09 2664 -1814.1289 -2201.1810 387.0521 303.38 1289.31 2665 -1815.0482 -2201.7138 386.6656 303.08 1229.41 2666 -1812.6614 -2201.1665 388.5051 304.52 1208.47 2667 -1810.5471 -2199.5153 388.9682 304.89 1189.72 2668 -1809.6216 -2197.1708 387.5492 303.77 1178.76 2669 -1810.7870 -2194.7252 383.9381 300.94 1170.75 2670 -1807.0532 -2192.6863 385.6331 302.27 1217.03 2671 -1812.0590 -2191.2667 379.2078 297.23 1196.39 2672 -1811.5616 -2190.6382 379.0766 297.13 1251.81 2673 -1813.9954 -2190.7848 376.7893 295.34 1268.34 2674 -1814.5192 -2191.2927 376.7736 295.33 1306.08 2675 -1817.4136 -2191.6229 374.2094 293.32 1317.38 2676 -1815.5608 -2191.5359 375.9751 294.70 1366.73 2677 -1817.3014 -2191.3182 374.0168 293.17 1362.41 2678 -1816.7106 -2191.7042 374.9936 293.93 1362.12 2679 -1818.4752 -2193.5124 375.0372 293.97 1297.32 2680 -1817.9231 -2197.1426 379.2195 297.24 1213.57 2681 -1817.1353 -2202.3669 385.2316 301.96 1084.12 2682 -1817.7622 -2208.3292 390.5670 306.14 919.96 2683 -1818.1120 -2213.9309 395.8189 310.26 759.13 2684 -1820.0135 -2218.1727 398.1592 312.09 598.78 2685 -1822.7789 -2220.3938 397.6149 311.66 462.09 2686 -1824.9307 -2220.5595 395.6289 310.11 357.98 2687 -1822.8378 -2219.3107 396.4728 310.77 297.61 2688 -1823.0081 -2217.6098 394.6018 309.30 208.82 2689 -1822.9605 -2216.3214 393.3608 308.33 124.83 2690 -1822.9984 -2215.8009 392.8025 307.89 34.88 2691 -1823.6588 -2215.7112 392.0524 307.30 -51.98 2692 -1824.6527 -2215.2784 390.6257 306.18 -114.80 2693 -1823.3985 -2213.7096 390.3111 305.94 -119.52 2694 -1822.6455 -2210.5630 387.9175 304.06 -85.48 2695 -1821.0700 -2206.1406 385.0707 301.83 1.74 2696 -1821.6688 -2201.4695 379.8007 297.70 94.28 2697 -1820.3929 -2197.7234 377.3304 295.76 205.47 2698 -1818.3975 -2195.4345 377.0370 295.53 295.57 2699 -1813.5140 -2194.2365 380.7224 298.42 384.59 2700 -1811.8584 -2193.2240 381.3656 298.93 432.35 2701 -1810.7151 -2191.7621 381.0470 298.68 488.62 2702 -1808.2746 -2189.9607 381.6861 299.18 554.04 2703 -1805.8433 -2188.3669 382.5235 299.83 601.94 2704 -1804.6036 -2187.5627 382.9590 300.18 622.19 2705 -1805.0023 -2188.1244 383.1221 300.30 613.66 2706 -1806.3940 -2190.7155 384.3215 301.24 580.46 2707 -1807.6153 -2195.7656 388.1503 304.24 526.05 2708 -1807.8073 -2202.8948 395.0875 309.68 457.89 2709 -1806.3346 -2210.7556 404.4210 317.00 395.84 2710 -1808.8147 -2217.4520 408.6373 320.30 322.95 2711 -1809.2251 -2221.2953 412.0702 322.99 323.70 2712 -1813.3790 -2221.3814 408.0024 319.80 340.95 2713 -1810.6264 -2217.6972 407.0708 319.07 465.29 2714 -1811.0832 -2210.9094 399.8262 313.40 572.19 2715 -1810.7673 -2202.3488 391.5815 306.93 710.85 2716 -1813.8934 -2193.9526 380.0592 297.90 812.87 2717 -1811.1606 -2187.9333 376.7727 295.33 930.96 2718 -1810.4387 -2185.8176 375.3789 294.23 957.11 2719 -1810.9905 -2187.9576 376.9672 295.48 920.05 2720 -1808.9882 -2193.5264 384.5382 301.41 857.34 2721 -1808.8536 -2200.8149 391.9613 307.23 748.76 2722 -1810.6836 -2207.7475 397.0639 311.23 640.78 2723 -1811.2793 -2212.6260 401.3467 314.59 583.26 2724 -1810.2424 -2214.5942 404.3518 316.94 585.19 2725 -1808.6539 -2213.7945 405.1406 317.56 642.08 2726 -1807.6483 -2211.2646 403.6163 316.37 741.56 2727 -1806.9006 -2208.4460 401.5454 314.74 871.80 2728 -1806.3676 -2206.5075 400.1399 313.64 1011.84 2729 -1803.9381 -2205.9295 401.9915 315.09 1160.46 2730 -1803.2072 -2206.4416 403.2344 316.07 1277.19 2731 -1800.9146 -2207.2942 406.3796 318.53 1398.31 2732 -1802.3430 -2207.6196 405.2766 317.67 1480.36 2733 -1805.2392 -2206.8183 401.5791 314.77 1562.82 2734 -1803.6715 -2204.8198 401.1483 314.43 1678.07 2735 -1801.4691 -2201.8329 400.3638 313.82 1769.83 2736 -1803.9217 -2198.1779 394.2563 309.03 1804.99 2737 -1803.7880 -2194.3708 390.5828 306.15 1841.49 2738 -1802.0751 -2190.8796 388.8045 304.76 1838.16 2739 -1802.0661 -2188.0216 385.9555 302.52 1774.86 2740 -1801.9400 -2186.2192 384.2792 301.21 1678.29 2741 -1798.4164 -2186.0533 387.6369 303.84 1566.26 2742 -1798.5170 -2187.9247 389.4077 305.23 1379.41 2743 -1799.3204 -2191.7696 392.4492 307.61 1170.72 2744 -1796.9688 -2196.9472 399.9784 313.52 973.28 2745 -1797.1307 -2202.2300 405.0994 317.53 757.81 2746 -1797.8028 -2206.2281 408.4253 320.14 586.80 2747 -1800.2286 -2208.0611 407.8325 319.67 463.39 2748 -1798.4028 -2207.6667 409.2639 320.79 438.41 2749 -1798.6617 -2205.6633 407.0016 319.02 432.00 2750 -1801.9909 -2202.9999 401.0090 314.32 438.36 Average Values for the Last 250 Out of 2750 Dynamics Steps Simulation Time 5.5000 Picosecond Total Energy -1815.0140 Kcal/mole (+/- 7.7245) Potential Energy -2203.0396 Kcal/mole (+/- 11.6899) Kinetic Energy 388.0256 Kcal/mole (+/- 12.4482) Temperature 304.15 Kelvin (+/- 9.76) Pressure 1015.80 Atmosphere (+/- 712.31) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2750 Dynamics Steps Current Time 5.5000 Picosecond Current Potential -2202.9999 Kcal/mole Current Kinetic 401.0090 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 11 Coordinate File anion.011 MD Step E Total E Potential E Kinetic Temp Pres 2751 -1802.3550 -2200.6596 398.3046 312.20 483.27 2752 -1804.3090 -2199.2040 394.8950 309.53 499.09 2753 -1798.4445 -2198.6846 400.2401 313.72 562.97 2754 -1798.2414 -2198.5786 400.3372 313.80 551.83 2755 -1801.6771 -2198.1440 396.4669 310.76 538.34 2756 -1803.8149 -2197.0316 393.2166 308.22 558.34 2757 -1802.9706 -2195.2826 392.3120 307.51 606.29 2758 -1802.1306 -2193.0781 390.9475 306.44 649.69 2759 -1801.5669 -2190.6110 389.0441 304.94 688.51 2760 -1801.1803 -2188.0930 386.9127 303.27 716.13 2761 -1805.1353 -2185.7926 380.6574 298.37 694.54 2762 -1804.2743 -2184.1395 379.8652 297.75 696.06 2763 -1800.8833 -2183.4494 382.5661 299.87 668.50 2764 -1802.7810 -2183.7027 380.9217 298.58 568.66 2765 -1805.0718 -2184.8055 379.7337 297.65 465.03 2766 -1807.6034 -2186.6610 379.0576 297.12 341.98 2767 -1806.0038 -2188.9993 382.9955 300.20 232.77 2768 -1806.3403 -2191.3699 385.0296 301.80 85.43 2769 -1808.3425 -2193.3785 385.0360 301.80 -65.08 2770 -1804.8694 -2194.9634 390.0940 305.77 -163.29 2771 -1803.4729 -2196.1265 392.6535 307.77 -286.58 2772 -1802.2753 -2196.8058 394.5305 309.25 -388.06 2773 -1804.5580 -2197.0549 392.4969 307.65 -495.17 2774 -1807.3761 -2197.1267 389.7506 305.50 -573.74 2775 -1802.1116 -2197.4090 395.2974 309.85 -576.38 2776 -1803.6459 -2197.9253 394.2795 309.05 -640.50 2777 -1810.2089 -2198.2900 388.0811 304.19 -692.26 2778 -1813.2415 -2198.0676 384.8261 301.64 -673.07 2779 -1814.5197 -2196.7635 382.2438 299.61 -620.83 2780 -1814.5295 -2193.9709 379.4413 297.42 -527.41 2781 -1810.6806 -2189.7035 379.0230 297.09 -373.65 2782 -1808.3683 -2184.4257 376.0574 294.77 -214.46 2783 -1804.3476 -2179.0094 374.6618 293.67 -23.30 2784 -1805.4224 -2174.3824 368.9600 289.20 121.87 2785 -1807.0715 -2171.3355 364.2640 285.52 261.42 2786 -1805.6411 -2170.3436 364.7025 285.87 393.80 2787 -1804.2437 -2171.4313 367.1876 287.81 478.35 2788 -1803.2717 -2174.2653 370.9936 290.80 522.70 2789 -1801.5246 -2178.2681 376.7435 295.30 539.83 2790 -1800.5072 -2182.6043 382.0970 299.50 524.09 2791 -1803.0161 -2186.2608 383.2447 300.40 477.20 2792 -1802.6701 -2188.4372 385.7671 302.38 472.31 2793 -1801.8988 -2188.8186 386.9198 303.28 478.60 2794 -1797.4670 -2187.5624 390.0954 305.77 532.87 2795 -1797.2974 -2185.1409 387.8435 304.00 563.89 2796 -1800.7478 -2182.2252 381.4774 299.01 598.52 2797 -1801.2646 -2179.6385 378.3739 296.58 668.30 2798 -1802.6537 -2178.0886 375.4348 294.28 708.73 2799 -1802.1602 -2178.1990 376.0387 294.75 742.11 2800 -1802.8013 -2180.5079 377.7066 296.06 725.91 2801 -1800.5687 -2185.2586 384.6899 301.53 693.55 2802 -1799.1018 -2192.1081 393.0062 308.05 606.58 2803 -1798.1890 -2199.8764 401.6874 314.86 495.80 2804 -1797.1604 -2206.7009 409.5405 321.01 395.25 2805 -1795.1219 -2210.4852 415.3633 325.57 344.53 2806 -1796.1635 -2209.6624 413.4990 324.11 339.75 2807 -1793.7186 -2203.9850 410.2664 321.58 450.96 2808 -1790.9208 -2194.6607 403.7398 316.46 612.90 2809 -1791.1997 -2184.0455 392.8458 307.92 777.83 2810 -1791.3139 -2175.1069 383.7930 300.83 932.97 2811 -1793.1208 -2170.3303 377.2094 295.67 1008.94 2812 -1794.9655 -2170.9828 376.0173 294.73 999.77 2813 -1795.0516 -2176.8234 381.7719 299.24 910.43 2814 -1795.9500 -2186.1447 390.1946 305.85 738.69 2815 -1794.1813 -2196.1516 401.9703 315.08 562.17 2816 -1793.6500 -2203.8517 410.2017 321.53 390.73 2817 -1791.8084 -2207.1555 415.3471 325.56 296.30 2818 -1795.0428 -2205.8331 410.7903 321.99 235.39 2819 -1793.4925 -2201.5199 408.0274 319.82 282.01 2820 -1796.6029 -2196.6683 400.0654 313.58 297.34 2821 -1794.3413 -2193.4671 399.1259 312.85 353.12 2822 -1794.2453 -2192.8564 398.6112 312.44 340.63 2823 -1796.8965 -2194.2673 397.3708 311.47 287.47 2824 -1796.2258 -2196.1867 399.9609 313.50 258.62 2825 -1796.1925 -2196.8936 400.7011 314.08 225.63 2826 -1798.1618 -2195.2454 397.0836 311.25 208.88 2827 -1797.9949 -2191.3874 393.3924 308.35 243.57 2828 -1798.7982 -2186.7366 387.9383 304.08 275.75 2829 -1797.5503 -2183.4857 385.9354 302.51 308.94 2830 -1798.5954 -2183.5728 384.9774 301.76 271.38 2831 -1795.9846 -2187.6937 391.7092 307.03 205.95 2832 -1800.2943 -2194.8418 394.5475 309.26 23.58 2833 -1800.2991 -2202.6996 402.4005 315.41 -124.45 2834 -1801.6324 -2208.7556 407.1232 319.12 -282.68 2835 -1804.6744 -2211.0214 406.3470 318.51 -393.75 2836 -1804.5011 -2208.9588 404.4577 317.03 -403.24 2837 -1800.8864 -2203.4821 402.5957 315.57 -334.94 2838 -1800.3827 -2196.4143 396.0316 310.42 -258.17 2839 -1796.5144 -2190.0460 393.5316 308.46 -135.50 2840 -1797.3137 -2186.2944 388.9807 304.90 -78.22 2841 -1796.6778 -2186.2719 389.5942 305.38 -34.77 2842 -1803.2799 -2189.9228 386.6429 303.06 -95.25 2843 -1800.0647 -2196.0125 395.9478 310.36 -98.71 2844 -1800.2732 -2202.4291 402.1559 315.22 -177.26 2845 -1799.3608 -2206.6838 407.3230 319.27 -222.50 2846 -1798.8442 -2207.2932 408.4490 320.16 -242.91 2847 -1797.4686 -2204.3253 406.8568 318.91 -225.69 2848 -1798.5551 -2199.3118 400.7567 314.13 -218.69 2849 -1799.5163 -2194.5694 395.0532 309.65 -218.19 2850 -1795.9643 -2192.1607 396.1964 310.55 -224.45 2851 -1797.7440 -2192.8895 395.1455 309.73 -326.48 2852 -1796.0150 -2196.1128 400.0978 313.61 -406.71 2853 -1796.5986 -2200.1408 403.5422 316.31 -507.35 2854 -1797.9248 -2203.0161 405.0913 317.52 -563.36 2855 -1800.1938 -2203.5390 403.3452 316.15 -563.83 2856 -1800.6777 -2201.6280 400.9503 314.28 -489.68 2857 -1801.0979 -2198.0790 396.9811 311.17 -378.99 2858 -1798.9216 -2194.0871 395.1655 309.74 -230.66 2859 -1796.7893 -2190.7402 393.9508 308.79 -95.34 2860 -1796.6817 -2188.7211 392.0394 307.29 3.86 2861 -1797.4158 -2188.2914 390.8756 306.38 71.92 2862 -1799.9610 -2189.3557 389.3947 305.22 95.35 2863 -1802.1085 -2191.5647 389.4561 305.27 96.71 2864 -1800.7323 -2194.3500 393.6176 308.53 98.09 2865 -1799.6795 -2196.8660 397.1866 311.33 73.46 2866 -1797.9685 -2198.1757 400.2072 313.69 56.93 2867 -1796.6653 -2197.6377 400.9724 314.29 46.96 2868 -1792.1408 -2195.1791 403.0383 315.91 77.12 2869 -1794.4493 -2191.3039 396.8546 311.07 60.61 2870 -1793.0225 -2187.1237 394.1013 308.91 102.26 2871 -1794.0784 -2183.8478 389.7694 305.51 105.05 2872 -1794.1290 -2182.3716 388.2426 304.32 104.47 2873 -1795.0805 -2183.0585 387.9780 304.11 66.34 2874 -1794.1459 -2185.6258 391.4798 306.85 17.40 2875 -1794.1615 -2189.1846 395.0232 309.63 -63.76 2876 -1791.9313 -2192.4611 400.5298 313.95 -126.53 2877 -1789.3350 -2194.2517 404.9168 317.39 -175.15 2878 -1789.7153 -2193.8955 404.1802 316.81 -209.02 2879 -1789.9913 -2191.8246 401.8333 314.97 -193.51 2880 -1793.0000 -2189.4783 396.4782 310.77 -177.89 2881 -1791.7778 -2188.6217 396.8439 311.06 -129.52 2882 -1794.7089 -2190.4305 395.7216 310.18 -157.06 2883 -1797.3272 -2195.0611 397.7340 311.76 -211.38 2884 -1801.3620 -2201.6963 400.3343 313.79 -319.23 2885 -1806.5235 -2208.7294 402.2059 315.26 -457.07 2886 -1807.7350 -2214.3257 406.5907 318.70 -566.00 2887 -1805.4989 -2216.9715 411.4726 322.53 -643.34 2888 -1805.3209 -2215.8750 410.5541 321.81 -702.70 2889 -1800.5160 -2211.4387 410.9227 322.09 -667.52 2890 -1805.2849 -2205.1274 399.8425 313.41 -672.50 2891 -1805.1016 -2199.3766 394.2750 309.05 -587.53 2892 -1809.0818 -2196.6344 387.5526 303.78 -567.04 2893 -1808.5488 -2198.4518 389.9030 305.62 -545.55 2894 -1808.8644 -2204.6799 395.8156 310.25 -601.35 2895 -1809.1180 -2213.2269 404.1089 316.75 -688.12 2896 -1811.4966 -2220.9380 409.4414 320.93 -782.04 2897 -1812.6310 -2225.0549 412.4239 323.27 -809.80 2898 -1812.4851 -2224.4306 411.9455 322.90 -763.24 2899 -1812.3300 -2219.6677 407.3377 319.28 -655.24 2900 -1810.2069 -2212.6666 402.4597 315.46 -490.18 2901 -1807.8130 -2205.7458 397.9328 311.91 -318.42 2902 -1803.9816 -2200.7780 396.7964 311.02 -153.15 2903 -1805.1876 -2198.5476 393.3601 308.33 -61.38 2904 -1805.1150 -2198.7981 393.6831 308.58 20.45 2905 -1806.1545 -2200.5911 394.4367 309.17 60.02 2906 -1804.8809 -2202.7539 397.8730 311.87 102.60 2907 -1808.5935 -2204.3083 395.7147 310.17 96.66 2908 -1809.9765 -2204.8880 394.9115 309.54 125.61 2909 -1811.4275 -2204.8936 393.4661 308.41 139.96 2910 -1814.3597 -2205.1206 390.7608 306.29 126.77 2911 -1816.6895 -2206.3171 389.6276 305.40 92.22 2912 -1810.9855 -2208.6409 397.6554 311.69 77.55 2913 -1808.1974 -2211.3603 403.1629 316.01 -11.67 2914 -1807.0446 -2213.3014 406.2568 318.44 -102.92 2915 -1810.0936 -2213.6931 403.5995 316.35 -198.87 2916 -1809.8177 -2212.4396 402.6219 315.59 -226.84 2917 -1811.4318 -2209.8461 398.4143 312.29 -250.33 2918 -1811.0843 -2206.4454 395.3611 309.90 -225.49 2919 -1808.8136 -2203.0843 394.2708 309.04 -175.26 2920 -1809.7891 -2200.7786 390.9894 306.47 -153.10 2921 -1810.1395 -2200.3577 390.2181 305.87 -133.87 2922 -1810.8031 -2201.8398 391.0367 306.51 -150.05 2923 -1809.4523 -2204.2385 394.7862 309.45 -177.08 2924 -1809.8591 -2206.0714 396.2123 310.56 -234.30 2925 -1811.9447 -2206.2343 394.2896 309.06 -291.67 2926 -1816.0801 -2204.7185 388.6384 304.63 -345.18 2927 -1820.7894 -2202.5472 381.7578 299.23 -390.44 2928 -1819.4971 -2201.0763 381.5791 299.09 -399.09 2929 -1817.0328 -2201.0800 384.0472 301.03 -434.42 2930 -1814.4518 -2202.3834 387.9315 304.07 -477.41 2931 -1810.0871 -2204.0640 393.9769 308.81 -496.16 2932 -1812.8130 -2204.8367 392.0237 307.28 -542.15 2933 -1814.6874 -2203.6529 388.9655 304.88 -515.63 2934 -1816.0661 -2200.0416 383.9755 300.97 -446.99 2935 -1818.4586 -2194.2364 375.7778 294.55 -351.02 2936 -1820.0521 -2187.4787 367.4267 288.00 -227.74 2937 -1818.5829 -2181.6533 363.0704 284.59 -96.48 2938 -1818.3447 -2178.4410 360.0963 282.25 -23.20 2939 -1816.4942 -2178.8210 362.3269 284.00 9.50 2940 -1816.2771 -2182.7761 366.4990 287.27 -34.03 2941 -1818.7474 -2189.2279 370.4805 290.39 -136.51 2942 -1819.1773 -2196.3652 377.1878 295.65 -233.76 2943 -1821.8564 -2202.1984 380.3420 298.12 -342.51 2944 -1820.2881 -2205.3005 385.0125 301.78 -377.85 2945 -1817.7206 -2205.5073 387.7867 303.96 -383.16 2946 -1819.8213 -2203.8459 384.0247 301.01 -400.71 2947 -1821.4958 -2202.1594 380.6637 298.38 -398.71 2948 -1822.2973 -2202.0844 379.7871 297.69 -417.07 2949 -1823.2410 -2204.1443 380.9033 298.56 -473.91 2950 -1823.3291 -2207.6226 384.2934 301.22 -549.51 2951 -1823.6009 -2211.0773 387.4764 303.72 -633.30 2952 -1823.6139 -2213.1494 389.5354 305.33 -696.53 2953 -1824.7795 -2213.2328 388.4533 304.48 -740.14 2954 -1825.3684 -2211.6859 386.3175 302.81 -750.32 2955 -1826.4273 -2209.5178 383.0906 300.28 -753.52 2956 -1824.4640 -2207.7944 383.3304 300.47 -735.50 2957 -1821.0664 -2207.0697 386.0033 302.56 -731.90 2958 -1825.0696 -2207.2004 382.1308 299.53 -800.39 2959 -1826.2747 -2207.7623 381.4876 299.02 -831.37 2960 -1823.8218 -2208.3001 384.4783 301.37 -851.62 2961 -1821.2296 -2208.2638 387.0342 303.37 -880.55 2962 -1820.7536 -2207.2145 386.4609 302.92 -909.81 2963 -1820.9525 -2205.0823 384.1298 301.09 -911.91 2964 -1819.8372 -2202.2021 382.3649 299.71 -874.84 2965 -1820.9488 -2199.1292 378.1804 296.43 -831.95 2966 -1824.6359 -2196.5454 371.9095 291.51 -781.51 2967 -1821.9028 -2195.1614 373.2585 292.57 -670.49 2968 -1820.9226 -2195.2681 374.3456 293.42 -598.80 2969 -1818.6082 -2196.5562 377.9480 296.25 -519.44 2970 -1819.4173 -2198.1707 378.7534 296.88 -471.62 2971 -1816.5463 -2198.9463 382.4000 299.74 -380.14 2972 -1816.5597 -2197.8510 381.2912 298.87 -305.44 2973 -1814.8184 -2194.5146 379.6962 297.62 -185.36 2974 -1816.5126 -2189.5237 373.0111 292.38 -83.23 2975 -1814.3498 -2184.2596 369.9098 289.95 52.01 2976 -1815.5603 -2180.1975 364.6372 285.81 118.43 2977 -1813.4862 -2178.4209 364.9347 286.05 172.86 2978 -1813.3121 -2179.2673 365.9552 286.85 147.96 2979 -1815.5649 -2182.3942 366.8293 287.53 65.87 2980 -1815.9553 -2187.1573 371.2020 290.96 -27.76 2981 -1815.3744 -2192.7490 377.3746 295.80 -139.60 2982 -1815.2137 -2198.2146 383.0009 300.21 -258.33 2983 -1815.9617 -2202.6803 386.7186 303.12 -363.66 2984 -1817.7103 -2205.5899 387.8796 304.03 -440.40 2985 -1815.8418 -2206.7901 390.9483 306.44 -448.71 2986 -1816.1435 -2206.4154 390.2719 305.91 -445.12 2987 -1815.9887 -2204.9518 388.9631 304.88 -394.67 2988 -1814.1780 -2203.3634 389.1854 305.06 -312.65 2989 -1809.8223 -2202.8204 392.9980 308.04 -215.83 2990 -1809.0568 -2204.1974 395.1406 309.72 -167.27 2991 -1809.1998 -2207.6755 398.4757 312.34 -134.20 2992 -1807.0148 -2212.6049 405.5901 317.91 -99.32 2993 -1810.9573 -2217.5938 406.6365 318.73 -115.62 2994 -1813.1194 -2221.0732 407.9538 319.77 -69.91 2995 -1814.3806 -2221.9597 407.5791 319.47 24.05 2996 -1814.3966 -2219.7760 405.3794 317.75 183.15 2997 -1817.0393 -2214.7291 397.6898 311.72 377.13 2998 -1819.7352 -2207.6674 387.9322 304.07 623.24 2999 -1820.6691 -2199.8171 379.1480 297.19 899.55 3000 -1821.0009 -2192.3854 371.3844 291.10 1164.47 Average Values for the Last 250 Out of 3000 Dynamics Steps Simulation Time 6.0000 Picosecond Total Energy -1806.6183 Kcal/mole (+/- 9.3905) Potential Energy -2197.2759 Kcal/mole (+/- 10.9510) Kinetic Energy 390.6576 Kcal/mole (+/- 11.5779) Temperature 306.21 Kelvin (+/- 9.08) Pressure -71.91 Atmosphere (+/- 451.17) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3000 Dynamics Steps Current Time 6.0000 Picosecond Current Potential -2192.3854 Kcal/mole Current Kinetic 371.3844 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 12 Coordinate File anion.012 MD Step E Total E Potential E Kinetic Temp Pres 3001 -1818.9859 -2186.3152 367.3293 287.92 1413.45 3002 -1819.4211 -2182.0909 362.6698 284.27 1593.96 3003 -1819.0367 -2179.8562 360.8196 282.82 1742.52 3004 -1817.8576 -2179.4733 361.6157 283.45 1848.47 3005 -1816.6029 -2180.5171 363.9142 285.25 1913.65 3006 -1813.7756 -2182.3798 368.6042 288.92 1961.44 3007 -1816.7290 -2184.4555 367.7265 288.24 1943.42 3008 -1815.9504 -2186.5255 370.5751 290.47 1957.49 3009 -1816.8172 -2188.7350 371.9178 291.52 1923.50 3010 -1816.6620 -2191.0939 374.4319 293.49 1877.04 3011 -1817.9604 -2193.2553 375.2949 294.17 1791.96 3012 -1817.3963 -2194.5419 377.1456 295.62 1713.61 3013 -1819.9574 -2194.3512 374.3938 293.46 1609.00 3014 -1820.6876 -2192.6217 371.9341 291.53 1545.09 3015 -1820.3526 -2189.8843 369.5317 289.65 1496.48 3016 -1822.3608 -2186.8748 364.5140 285.72 1433.26 3017 -1819.7288 -2184.3517 364.6229 285.80 1405.11 3018 -1820.8858 -2182.8041 361.9183 283.68 1311.63 3019 -1820.5711 -2182.6076 362.0364 283.78 1215.09 3020 -1822.1100 -2184.2137 362.1037 283.83 1063.48 3021 -1821.2686 -2188.0018 366.7332 287.46 895.93 3022 -1825.5112 -2193.9038 368.3926 288.76 648.00 3023 -1829.6893 -2201.1386 371.4493 291.15 403.47 3024 -1826.6886 -2208.5374 381.8488 299.30 219.66 3025 -1824.3216 -2214.7941 390.4725 306.06 40.43 3026 -1823.3536 -2218.8420 395.4884 310.00 -87.81 3027 -1824.4318 -2220.3390 395.9072 310.32 -158.21 3028 -1826.5610 -2219.5757 393.0147 308.06 -166.28 3029 -1826.1009 -2217.2678 391.1670 306.61 -104.43 3030 -1825.8759 -2214.2870 388.4111 304.45 -24.52 3031 -1824.4887 -2211.5198 387.0311 303.37 74.56 3032 -1826.3209 -2209.6513 383.3304 300.47 140.02 3033 -1829.2131 -2208.9814 379.7683 297.67 191.61 3034 -1830.1744 -2209.3657 379.1913 297.22 235.86 3035 -1830.0635 -2210.2552 380.1917 298.01 257.78 3036 -1832.4032 -2210.9283 378.5251 296.70 243.10 3037 -1834.0316 -2210.8900 376.8584 295.39 236.00 3038 -1833.6917 -2210.1092 376.4175 295.05 238.99 3039 -1834.1347 -2208.9433 374.8086 293.79 229.09 3040 -1828.8067 -2207.9859 379.1792 297.21 260.40 3041 -1828.5864 -2207.5907 379.0043 297.08 228.09 3042 -1828.6254 -2207.6993 379.0739 297.13 209.47 3043 -1825.7385 -2207.9727 382.2342 299.61 211.18 3044 -1825.6075 -2207.8514 382.2439 299.61 185.16 3045 -1826.2413 -2206.9326 380.6912 298.40 172.34 3046 -1825.5410 -2205.2356 379.6946 297.62 180.77 3047 -1829.8976 -2203.1017 373.2041 292.53 155.25 3048 -1829.3100 -2201.2650 371.9551 291.55 185.55 3049 -1829.4648 -2200.5218 371.0570 290.85 187.03 3050 -1827.3771 -2201.3695 373.9923 293.15 195.87 3051 -1829.0166 -2203.8415 374.8249 293.80 156.60 3052 -1830.9952 -2207.5339 376.5387 295.14 116.34 3053 -1830.5891 -2211.8522 381.2630 298.85 85.88 3054 -1831.6268 -2216.1104 384.4835 301.37 34.35 3055 -1831.9754 -2219.7384 387.7630 303.94 -2.83 3056 -1833.8700 -2222.4671 388.5971 304.59 -45.12 3057 -1835.2113 -2224.3189 389.1076 304.99 -68.75 3058 -1831.9383 -2225.5579 393.6196 308.53 -54.30 3059 -1831.5739 -2226.3848 394.8109 309.47 -71.76 3060 -1833.8963 -2226.8166 392.9203 307.98 -92.62 3061 -1838.0750 -2226.7029 388.6279 304.62 -111.31 3062 -1834.7752 -2225.6845 390.9093 306.41 -58.77 3063 -1834.7957 -2223.2194 388.4237 304.46 -35.50 3064 -1833.2486 -2219.1660 385.9175 302.49 44.24 3065 -1833.4327 -2214.1960 380.7632 298.45 138.59 3066 -1837.3647 -2209.4919 372.1272 291.68 233.21 3067 -1837.8547 -2206.1611 368.3064 288.69 365.95 3068 -1839.0044 -2204.4621 365.4577 286.46 466.71 3069 -1839.7615 -2203.7451 363.9836 285.30 556.30 3070 -1839.4941 -2202.9868 363.4927 284.92 642.37 3071 -1840.2734 -2201.4085 361.1351 283.07 715.34 3072 -1837.0120 -2199.0044 361.9924 283.74 819.50 3073 -1836.8472 -2196.5447 359.6975 281.94 877.27 3074 -1835.5323 -2195.3609 359.8286 282.04 929.55 3075 -1838.3313 -2196.7305 358.3993 280.92 906.31 3076 -1839.2778 -2201.1902 361.9123 283.68 861.66 3077 -1840.5433 -2208.1537 367.6104 288.14 764.79 3078 -1838.6060 -2215.8440 377.2379 295.69 669.97 3079 -1836.4195 -2221.8079 385.3884 302.08 574.98 3080 -1835.4166 -2223.8096 388.3930 304.43 516.46 3081 -1834.3735 -2221.1077 386.7342 303.13 525.21 3082 -1834.9143 -2214.9044 379.9901 297.85 573.32 3083 -1834.6167 -2207.7353 373.1186 292.46 654.61 3084 -1833.2636 -2202.2978 369.0342 289.26 726.90 3085 -1833.1999 -2200.5157 367.3158 287.91 746.12 3086 -1830.6016 -2203.0957 372.4941 291.97 732.38 3087 -1831.1318 -2209.2818 378.1500 296.41 634.81 3088 -1831.4223 -2216.9711 385.5487 302.21 520.04 3089 -1832.6731 -2223.4739 390.8008 306.32 401.06 3090 -1835.3553 -2226.5721 391.2168 306.65 313.21 3091 -1836.0919 -2225.5899 389.4980 305.30 301.72 3092 -1838.5453 -2221.4247 382.8794 300.11 328.15 3093 -1834.6716 -2215.9367 381.2650 298.85 448.39 3094 -1836.8590 -2211.0673 374.2082 293.32 522.93 3095 -1834.8351 -2208.5207 373.6856 292.91 641.68 3096 -1834.4578 -2209.1291 374.6713 293.68 702.76 3097 -1832.4025 -2212.4327 380.0303 297.88 743.87 3098 -1836.6256 -2216.8862 380.2606 298.06 707.13 3099 -1834.7081 -2220.6644 385.9564 302.52 731.47 3100 -1833.5605 -2222.4985 388.9381 304.86 739.69 3101 -1834.0924 -2221.8556 387.7631 303.94 761.79 3102 -1835.0896 -2219.1539 384.0642 301.04 805.93 3103 -1839.2891 -2215.4719 376.1829 294.86 833.01 3104 -1840.4981 -2212.2443 371.7462 291.39 877.27 3105 -1840.0748 -2210.6708 370.5960 290.48 888.35 3106 -1837.0310 -2211.1916 374.1605 293.28 872.94 3107 -1839.1433 -2213.3054 374.1621 293.28 782.19 3108 -1841.9385 -2215.9148 373.9763 293.13 697.50 3109 -1838.7026 -2217.9114 379.2088 297.24 670.72 3110 -1843.6113 -2218.3775 374.7661 293.75 591.94 3111 -1844.1688 -2217.1413 372.9725 292.35 605.68 3112 -1846.1439 -2214.9679 368.8239 289.10 609.99 3113 -1842.2743 -2213.0988 370.8245 290.66 655.64 3114 -1841.7882 -2212.5986 370.8104 290.65 629.76 3115 -1842.9603 -2213.8672 370.9069 290.73 570.48 3116 -1843.4649 -2216.5927 373.1277 292.47 493.14 3117 -1840.7291 -2219.8974 379.1683 297.20 423.53 3118 -1840.5047 -2222.7213 382.2166 299.59 331.89 3119 -1840.6877 -2224.3822 383.6945 300.75 270.22 3120 -1839.9741 -2224.9523 384.9782 301.76 243.18 3121 -1840.0346 -2224.9892 384.9546 301.74 228.04 3122 -1840.9981 -2225.1159 384.1177 301.08 218.83 3123 -1840.5157 -2225.6748 385.1591 301.90 224.36 3124 -1838.0142 -2226.5123 388.4982 304.52 237.67 3125 -1832.6893 -2227.0065 394.3172 309.08 267.22 3126 -1833.1909 -2226.3436 393.1527 308.17 257.86 3127 -1831.0365 -2224.1387 393.1021 308.13 305.31 3128 -1829.7592 -2220.6751 390.9158 306.41 347.15 3129 -1831.0019 -2216.7124 385.7105 302.33 371.45 3130 -1830.4011 -2213.2833 382.8822 300.11 398.36 3131 -1832.1176 -2211.1767 379.0591 297.12 371.00 3132 -1831.8876 -2210.6867 378.7991 296.91 333.29 3133 -1832.0475 -2211.5908 379.5433 297.50 259.61 3134 -1831.2527 -2213.3472 382.0945 299.50 179.15 3135 -1833.1437 -2215.3653 382.2216 299.60 72.61 3136 -1835.6940 -2217.1543 381.4603 299.00 -23.06 3137 -1838.3166 -2218.3646 380.0479 297.89 -103.20 3138 -1836.6925 -2218.7361 382.0436 299.46 -132.03 3139 -1834.6398 -2218.0673 383.4274 300.54 -146.91 3140 -1834.6537 -2216.2661 381.6124 299.12 -147.58 3141 -1831.8919 -2213.5029 381.6110 299.12 -90.91 3142 -1833.5667 -2210.0905 376.5238 295.13 -53.16 3143 -1837.9286 -2206.6143 368.6857 288.99 -8.31 3144 -1834.7431 -2203.9485 369.2055 289.39 92.67 3145 -1836.0890 -2202.6306 366.5416 287.31 114.69 3146 -1832.8114 -2202.6851 369.8737 289.92 165.46 3147 -1832.2354 -2203.5926 371.3572 291.08 168.88 3148 -1835.7567 -2204.5782 368.8215 289.09 155.45 3149 -1837.3779 -2205.3778 368.0000 288.45 178.89 3150 -1834.2564 -2206.4056 372.1492 291.70 230.66 3151 -1834.7128 -2208.2750 373.5622 292.81 228.31 3152 -1834.6163 -2211.3548 376.7385 295.30 220.45 3153 -1832.6149 -2215.4338 382.8189 300.07 200.59 3154 -1834.4191 -2219.5872 385.1681 301.91 137.99 3155 -1836.7508 -2222.7821 386.0314 302.58 97.18 3156 -1840.6914 -2224.6096 383.9182 300.93 67.95 3157 -1841.2689 -2225.3405 384.0716 301.05 86.04 3158 -1842.9752 -2225.4932 382.5180 299.83 92.22 3159 -1844.6282 -2225.4889 380.8608 298.53 104.42 3160 -1843.8885 -2225.6586 381.7701 299.24 131.26 3161 -1840.3649 -2226.1708 385.8059 302.41 167.09 3162 -1839.2065 -2226.8818 387.6753 303.87 182.59 3163 -1840.6346 -2227.2804 386.6459 303.07 207.63 3164 -1840.8328 -2226.6818 385.8491 302.44 282.29 3165 -1842.2553 -2224.5813 382.3259 299.68 382.24 3166 -1842.8204 -2221.1295 378.3091 296.53 527.81 3167 -1842.0337 -2217.2423 375.2085 294.10 698.29 3168 -1844.7611 -2214.1400 369.3789 289.53 834.21 3169 -1844.2467 -2212.8576 368.6109 288.93 979.40 3170 -1840.5780 -2213.6872 373.1092 292.45 1098.88 3171 -1840.6664 -2215.9614 375.2950 294.17 1148.44 3172 -1839.0418 -2218.4719 379.4301 297.41 1206.28 3173 -1838.7528 -2219.9790 381.2262 298.82 1248.02 3174 -1834.9311 -2219.4997 384.5687 301.44 1333.24 3175 -1834.0851 -2216.5421 382.4570 299.78 1405.07 3176 -1835.6326 -2211.4186 375.7861 294.55 1489.54 3177 -1835.9576 -2205.4334 369.4758 289.61 1595.09 3178 -1834.5248 -2200.2828 365.7580 286.69 1689.89 3179 -1834.6185 -2197.2546 362.6361 284.25 1732.93 3180 -1836.8827 -2196.8038 359.9211 282.12 1729.15 3181 -1835.9850 -2198.6161 362.6311 284.24 1726.05 3182 -1835.4421 -2201.9017 366.4596 287.24 1688.61 3183 -1840.5739 -2205.7443 365.1704 286.23 1601.77 3184 -1840.4376 -2209.4436 369.0060 289.24 1568.69 3185 -1842.1562 -2212.3884 370.2322 290.20 1501.88 3186 -1843.6879 -2213.9696 370.2817 290.24 1452.81 3187 -1844.5437 -2214.1124 369.5687 289.68 1422.14 3188 -1843.0699 -2213.3864 370.3165 290.27 1415.11 3189 -1841.7488 -2212.6803 370.9315 290.75 1397.17 3190 -1841.0952 -2212.7402 371.6451 291.31 1366.14 3191 -1838.3656 -2213.8846 375.5190 294.34 1341.00 3192 -1834.7756 -2215.8546 381.0790 298.70 1308.38 3193 -1830.6044 -2217.9116 387.3071 303.58 1281.93 3194 -1831.1186 -2219.1786 388.0600 304.17 1237.16 3195 -1829.9534 -2219.0820 389.1286 305.01 1244.89 3196 -1829.0292 -2217.4985 388.4693 304.49 1268.59 3197 -1830.3154 -2214.7133 384.3979 301.30 1298.36 3198 -1828.8579 -2211.5966 382.7387 300.00 1366.64 3199 -1829.6959 -2209.3711 379.6752 297.60 1405.83 3200 -1829.7755 -2209.1884 379.4129 297.40 1440.62 3201 -1829.6765 -2211.5145 381.8380 299.30 1447.83 3202 -1827.5132 -2215.6978 388.1846 304.27 1449.41 3203 -1828.5838 -2220.1673 391.5836 306.94 1421.98 3204 -1828.2208 -2223.2439 395.0231 309.63 1440.72 3205 -1825.7366 -2224.0329 398.2963 312.20 1504.84 3206 -1824.6226 -2222.5363 397.9137 311.90 1583.36 3207 -1821.7613 -2219.4486 397.6873 311.72 1698.49 3208 -1819.0206 -2215.6477 396.6271 310.89 1811.09 3209 -1821.3679 -2211.7178 390.3499 305.97 1882.65 3210 -1823.1483 -2208.0207 384.8723 301.67 1964.71 3211 -1824.7409 -2204.8655 380.1246 297.95 2028.65 3212 -1825.3114 -2202.6266 377.3152 295.75 2075.74 3213 -1825.4915 -2201.6374 376.1459 294.83 2090.69 3214 -1827.9313 -2201.9653 374.0340 293.18 2051.78 3215 -1827.1823 -2203.4183 376.2361 294.91 2007.47 3216 -1828.7277 -2205.5818 376.8541 295.39 1904.58 3217 -1828.3133 -2207.9899 379.6766 297.60 1802.17 3218 -1826.8451 -2210.3703 383.5252 300.62 1688.75 3219 -1829.3504 -2212.6176 383.2671 300.42 1540.12 3220 -1831.3435 -2214.9097 383.5662 300.65 1410.65 3221 -1829.9569 -2217.6583 387.7015 303.89 1302.52 3222 -1831.3329 -2221.1226 389.7897 305.53 1156.83 3223 -1832.4246 -2225.2280 392.8035 307.89 1013.59 3224 -1830.7041 -2229.6112 398.9071 312.68 883.48 3225 -1829.2065 -2233.6082 404.4017 316.98 749.28 3226 -1829.5826 -2236.4292 406.8466 318.90 629.71 3227 -1829.2603 -2237.5126 408.2523 320.00 567.37 3228 -1833.3121 -2236.7390 403.4269 316.22 526.53 3229 -1833.4865 -2234.6230 401.1365 314.42 575.56 3230 -1833.2067 -2232.1005 398.8938 312.67 637.95 3231 -1832.3840 -2230.0895 397.7054 311.73 698.92 3232 -1836.6688 -2229.0899 392.4211 307.59 695.91 3233 -1838.5341 -2228.8457 390.3116 305.94 697.20 3234 -1838.9265 -2228.2567 389.3301 305.17 682.14 3235 -1842.6295 -2226.0070 383.3775 300.50 643.46 3236 -1843.3582 -2221.8596 378.5014 296.68 654.26 3237 -1840.3420 -2216.9392 376.5972 295.19 684.63 3238 -1840.2123 -2212.8798 372.6675 292.11 662.12 3239 -1840.3984 -2211.0839 370.6855 290.55 609.48 3240 -1837.4089 -2212.1874 374.7785 293.76 533.60 3241 -1836.9917 -2215.8792 378.8875 296.98 385.09 3242 -1839.8474 -2221.1918 381.3444 298.91 191.50 3243 -1840.3043 -2226.9645 386.6602 303.08 12.41 3244 -1840.1797 -2232.0233 391.8435 307.14 -165.55 3245 -1838.0327 -2235.2952 397.2624 311.39 -303.22 3246 -1837.2717 -2236.1042 398.8326 312.62 -410.46 3247 -1837.0888 -2234.3426 397.2537 311.38 -456.69 3248 -1837.7362 -2230.4947 392.7584 307.86 -443.58 3249 -1838.2034 -2225.4338 387.2304 303.52 -369.95 3250 -1838.4877 -2220.1728 381.6852 299.18 -253.78 Average Values for the Last 250 Out of 3250 Dynamics Steps Simulation Time 6.5000 Picosecond Total Energy -1833.2334 Kcal/mole (+/- 6.8617) Potential Energy -2212.8661 Kcal/mole (+/- 11.9509) Kinetic Energy 379.6327 Kcal/mole (+/- 10.0710) Temperature 297.57 Kelvin (+/- 7.89) Pressure 697.59 Atmosphere (+/- 636.14) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3250 Dynamics Steps Current Time 6.5000 Picosecond Current Potential -2220.1728 Kcal/mole Current Kinetic 381.6852 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 13 Coordinate File anion.013 MD Step E Total E Potential E Kinetic Temp Pres 3251 -1834.3515 -2215.6528 381.3013 298.88 -82.59 3252 -1838.5914 -2212.4699 373.8785 293.06 22.72 3253 -1840.3750 -2211.0588 370.6839 290.55 166.71 3254 -1843.0417 -2211.5505 368.5087 288.85 275.86 3255 -1839.3888 -2213.6229 374.2341 293.34 406.28 3256 -1840.7200 -2216.5592 375.8392 294.59 455.00 3257 -1841.4860 -2219.5659 378.0799 296.35 504.66 3258 -1845.3665 -2222.1797 376.8132 295.36 511.12 3259 -1847.2538 -2224.1541 376.9003 295.43 525.66 3260 -1844.8051 -2225.2975 380.4925 298.24 548.04 3261 -1844.6836 -2225.2263 380.5427 298.28 530.18 3262 -1841.2650 -2223.6833 382.4183 299.75 547.38 3263 -1838.6451 -2220.8595 382.2144 299.59 553.35 3264 -1837.7340 -2217.4695 379.7355 297.65 554.63 3265 -1835.3235 -2214.6482 379.3247 297.33 565.83 3266 -1837.5659 -2213.4095 375.8436 294.60 517.19 3267 -1837.7894 -2214.2766 376.4873 295.10 470.63 3268 -1835.7083 -2216.9976 381.2892 298.87 405.25 3269 -1833.5426 -2220.4704 386.9278 303.29 319.59 3270 -1832.1481 -2223.1763 391.0282 306.50 239.10 3271 -1832.5597 -2223.8469 391.2872 306.70 181.73 3272 -1834.3462 -2222.0049 387.6586 303.86 165.44 3273 -1831.8936 -2218.1146 386.2210 302.73 224.29 3274 -1833.0076 -2213.1789 380.1712 297.99 270.88 3275 -1832.5849 -2208.4868 375.9020 294.64 355.25 3276 -1829.8479 -2205.2080 375.3601 294.22 450.22 3277 -1828.4228 -2203.9784 375.5557 294.37 519.47 3278 -1823.0179 -2204.8370 381.8191 299.28 611.50 3279 -1824.4890 -2207.2616 382.7726 300.03 635.75 3280 -1825.7522 -2210.5585 384.8064 301.62 683.69 3281 -1825.8381 -2214.3070 388.4689 304.49 735.95 3282 -1825.8805 -2218.2496 392.3691 307.55 778.44 3283 -1828.1805 -2222.2005 394.0201 308.85 798.10 3284 -1831.6922 -2226.0139 394.3216 309.08 810.32 3285 -1830.8655 -2229.5705 398.7050 312.52 851.34 3286 -1836.9475 -2232.5648 395.6173 310.10 825.59 3287 -1838.3262 -2234.5664 396.2402 310.59 862.84 3288 -1838.3543 -2235.2287 396.8744 311.08 902.45 3289 -1842.9464 -2234.2463 391.2999 306.71 920.33 3290 -1845.3099 -2231.7568 386.4469 302.91 986.92 3291 -1843.9201 -2228.2651 384.3450 301.26 1080.88 3292 -1842.8708 -2224.2575 381.3867 298.94 1158.44 3293 -1845.1836 -2220.1065 374.9229 293.88 1205.33 3294 -1845.3883 -2216.1712 370.7829 290.63 1266.16 3295 -1845.3290 -2212.7589 367.4299 288.00 1307.21 3296 -1845.8446 -2210.1388 364.2942 285.55 1330.80 3297 -1848.1511 -2208.5367 360.3856 282.48 1333.09 3298 -1848.4582 -2208.0981 359.6399 281.90 1346.46 3299 -1850.0798 -2208.7978 358.7180 281.17 1335.75 3300 -1848.5240 -2210.4199 361.8959 283.67 1346.41 3301 -1849.7968 -2212.5354 362.7386 284.33 1320.93 3302 -1849.9107 -2214.6103 364.6996 285.86 1310.19 3303 -1852.7362 -2216.2778 363.5416 284.96 1269.41 3304 -1851.9227 -2217.4580 365.5353 286.52 1252.05 3305 -1850.6506 -2218.2876 367.6370 288.17 1205.24 3306 -1847.2931 -2218.8783 371.5852 291.26 1148.62 3307 -1848.4754 -2219.2408 370.7654 290.62 1029.99 3308 -1845.0362 -2219.4079 374.3717 293.44 943.48 3309 -1846.9885 -2219.4504 372.4619 291.95 786.53 3310 -1849.0819 -2219.4348 370.3530 290.29 636.01 3311 -1852.3200 -2219.3324 367.0123 287.68 470.17 3312 -1851.6129 -2218.8548 367.2419 287.86 336.47 3313 -1853.7610 -2217.6326 363.8716 285.21 174.50 3314 -1848.2369 -2215.6370 367.4001 287.98 88.53 3315 -1849.0281 -2213.2137 364.1856 285.46 -59.48 3316 -1848.5628 -2211.1534 362.5906 284.21 -169.80 3317 -1851.0847 -2210.4452 359.3605 281.68 -309.76 3318 -1853.8647 -2211.7009 357.8362 280.48 -452.18 3319 -1850.1528 -2214.7927 364.6399 285.82 -557.74 3320 -1848.9115 -2218.7085 369.7971 289.86 -702.32 3321 -1846.8519 -2221.9476 375.0957 294.01 -810.21 3322 -1847.8691 -2223.2409 375.3718 294.23 -903.77 3323 -1847.9925 -2221.9218 373.9293 293.10 -932.09 3324 -1847.9530 -2218.0999 370.1468 290.13 -915.59 3325 -1845.4424 -2212.5814 367.1390 287.77 -844.33 3326 -1845.2843 -2206.6663 361.3820 283.26 -778.72 3327 -1845.0297 -2201.9019 356.8722 279.73 -707.90 3328 -1843.1267 -2199.5473 356.4206 279.37 -654.13 3329 -1842.2881 -2200.0179 357.7298 280.40 -656.39 3330 -1839.8351 -2202.7111 362.8761 284.43 -685.40 3331 -1839.1149 -2206.2073 367.0924 287.74 -759.67 3332 -1837.8211 -2208.8546 371.0335 290.83 -826.59 3333 -1836.2969 -2209.5045 373.2077 292.53 -876.55 3334 -1835.9758 -2207.8190 371.8432 291.46 -908.72 3335 -1835.8724 -2204.2667 368.3943 288.76 -910.22 3336 -1836.5287 -2199.8394 363.3106 284.77 -895.65 3337 -1835.0432 -2195.7274 360.6842 282.72 -852.30 3338 -1837.8212 -2192.9694 355.1482 278.38 -848.93 3339 -1837.7395 -2192.3482 354.6087 277.95 -823.26 3340 -1836.7057 -2194.1630 357.4573 280.19 -825.64 3341 -1836.2332 -2198.0518 361.8186 283.60 -862.32 3342 -1837.7866 -2203.0473 365.2607 286.30 -931.84 3343 -1837.1341 -2207.7830 370.6490 290.53 -983.92 3344 -1835.8425 -2210.8319 374.9894 293.93 -1028.09 3345 -1838.1987 -2211.1112 372.9125 292.30 -1073.32 3346 -1839.5171 -2208.4966 368.9794 289.22 -1064.65 3347 -1839.9864 -2203.9130 363.9266 285.26 -1031.55 3348 -1839.3020 -2198.9125 359.6106 281.87 -990.51 3349 -1839.4698 -2195.1399 355.6700 278.79 -978.42 3350 -1837.0175 -2193.8237 356.8062 279.68 -979.10 3351 -1840.9074 -2195.2909 354.3835 277.78 -1072.88 3352 -1835.7180 -2198.9383 363.2203 284.70 -1108.29 3353 -1834.6509 -2203.3992 368.7483 289.04 -1216.30 3354 -1831.8518 -2206.9396 375.0879 294.01 -1280.98 3355 -1832.5226 -2208.4127 375.8901 294.63 -1341.67 3356 -1829.9747 -2207.6432 377.6685 296.03 -1326.84 3357 -1831.2752 -2205.4109 374.1358 293.26 -1320.73 3358 -1829.0773 -2203.0905 374.0132 293.16 -1263.01 3359 -1830.4686 -2202.0556 371.5871 291.26 -1250.41 3360 -1829.6190 -2203.1695 373.5504 292.80 -1230.86 3361 -1832.4868 -2206.4686 373.9818 293.14 -1272.86 3362 -1834.4254 -2211.1558 376.7304 295.29 -1313.79 3363 -1833.0271 -2215.9690 382.9419 300.16 -1334.77 3364 -1833.7389 -2219.4628 385.7239 302.34 -1356.83 3365 -1833.6041 -2220.5778 386.9736 303.32 -1314.95 3366 -1830.4136 -2219.2105 388.7969 304.75 -1197.07 3367 -1831.5303 -2216.1533 384.6231 301.48 -1075.29 3368 -1832.8777 -2212.8100 379.9324 297.80 -921.02 3369 -1832.7940 -2210.4175 377.6235 295.99 -766.99 3370 -1831.9428 -2209.3207 377.3780 295.80 -639.73 3371 -1834.6823 -2209.0228 374.3405 293.42 -565.89 3372 -1837.0605 -2208.8733 371.8128 291.44 -493.95 3373 -1834.1893 -2208.6348 374.4455 293.50 -398.84 3374 -1830.5374 -2208.3714 377.8340 296.16 -328.07 3375 -1833.1981 -2208.1646 374.9666 293.91 -312.83 3376 -1830.9513 -2208.1158 377.1645 295.63 -244.31 3377 -1831.1272 -2208.2049 377.0777 295.57 -210.32 3378 -1833.4930 -2208.3811 374.8882 293.85 -178.44 3379 -1834.8394 -2208.9031 374.0637 293.20 -130.91 3380 -1834.2326 -2210.2210 375.9884 294.71 -83.00 3381 -1836.3594 -2212.6820 376.3226 294.97 -81.37 3382 -1840.2854 -2216.3830 376.0976 294.80 -108.48 3383 -1843.6886 -2221.1548 377.4662 295.87 -152.18 3384 -1843.7275 -2226.5267 382.7992 300.05 -195.35 3385 -1841.7064 -2231.7087 390.0024 305.70 -246.39 3386 -1838.6354 -2235.6087 396.9733 311.16 -290.21 3387 -1839.1352 -2237.0406 397.9054 311.89 -336.61 3388 -1839.2506 -2235.1937 395.9431 310.35 -324.54 3389 -1838.6572 -2230.0592 391.4020 306.79 -260.89 3390 -1834.2951 -2222.4945 388.1994 304.28 -131.44 3391 -1834.8764 -2213.9714 379.0950 297.15 -26.21 3392 -1835.4597 -2206.4230 370.9634 290.77 96.48 3393 -1832.3046 -2201.5405 369.2359 289.42 216.17 3394 -1833.0079 -2199.9811 366.9732 287.64 250.70 3395 -1833.0666 -2201.3177 368.2512 288.65 261.31 3396 -1832.8701 -2204.4684 371.5984 291.27 241.10 3397 -1833.5309 -2208.3027 374.7719 293.76 193.21 3398 -1835.3242 -2212.0644 376.7402 295.30 122.35 3399 -1835.1543 -2215.2316 380.0773 297.92 51.62 3400 -1832.9821 -2217.1773 384.1952 301.14 -24.39 3401 -1828.4200 -2217.2174 388.7974 304.75 -87.86 3402 -1825.9119 -2215.0138 389.1020 304.99 -157.09 3403 -1826.3798 -2210.9178 384.5379 301.41 -215.51 3404 -1825.4654 -2205.9878 380.5223 298.27 -233.93 3405 -1823.4368 -2201.5153 378.0785 296.35 -241.46 3406 -1824.3066 -2198.6313 374.3247 293.41 -276.36 3407 -1829.4266 -2198.2152 368.7886 289.07 -344.23 3408 -1824.6931 -2200.8056 376.1125 294.81 -349.01 3409 -1824.7661 -2206.2004 381.4343 298.98 -445.07 3410 -1822.4854 -2213.3296 390.8442 306.36 -521.39 3411 -1822.1052 -2220.6992 398.5940 312.43 -617.47 3412 -1820.6224 -2226.5577 405.9354 318.18 -675.81 3413 -1817.6518 -2229.4582 411.8064 322.79 -684.67 3414 -1816.4777 -2228.6365 412.1588 323.06 -656.09 3415 -1817.5759 -2224.4108 406.8349 318.89 -584.56 3416 -1819.5237 -2218.1696 398.6459 312.47 -478.71 3417 -1819.3116 -2211.7724 392.4607 307.62 -353.69 3418 -1818.4220 -2206.7960 388.3740 304.42 -261.30 3419 -1821.4597 -2204.1260 382.6663 299.95 -247.97 3420 -1822.1335 -2203.9221 381.7886 299.26 -258.35 3421 -1828.3316 -2205.5960 377.2644 295.71 -364.75 3422 -1828.0444 -2208.1433 380.0989 297.93 -433.43 3423 -1824.5193 -2210.5520 386.0327 302.58 -509.64 3424 -1827.2471 -2211.9937 384.7466 301.58 -626.66 3425 -1829.9650 -2212.3513 382.3863 299.73 -690.05 3426 -1833.8078 -2212.1486 378.3408 296.56 -731.56 3427 -1833.0313 -2212.0236 378.9924 297.07 -712.43 3428 -1835.6908 -2212.3932 376.7024 295.27 -719.04 3429 -1836.6267 -2213.4960 376.8692 295.40 -694.45 3430 -1835.2946 -2215.4622 380.1676 297.99 -666.52 3431 -1831.6890 -2218.0732 386.3841 302.86 -645.60 3432 -1831.7496 -2220.6715 388.9218 304.85 -673.19 3433 -1833.3054 -2222.4123 389.1069 304.99 -703.47 3434 -1834.0231 -2222.7139 388.6908 304.67 -718.59 3435 -1832.5816 -2221.4369 388.8553 304.80 -713.73 3436 -1829.9253 -2218.8747 388.9494 304.87 -699.12 3437 -1826.9045 -2215.6721 388.7675 304.73 -680.79 3438 -1826.0067 -2212.6841 386.6774 303.09 -680.71 3439 -1825.2418 -2210.7770 385.5351 302.19 -685.21 3440 -1823.2369 -2210.4942 387.2572 303.54 -698.43 3441 -1823.3044 -2211.7357 388.4313 304.46 -748.17 3442 -1822.5838 -2213.7353 391.1514 306.60 -791.18 3443 -1822.3869 -2215.2842 392.8973 307.97 -829.14 3444 -1819.0455 -2215.1331 396.0877 310.47 -811.78 3445 -1820.2883 -2212.4244 392.1361 307.37 -793.32 3446 -1820.6794 -2207.1539 386.4745 302.93 -706.53 3447 -1822.0199 -2200.2592 378.2394 296.48 -599.92 3448 -1820.3550 -2193.3541 372.9991 292.37 -465.99 3449 -1820.8429 -2188.1815 367.3386 287.93 -383.64 3450 -1820.8086 -2186.0989 365.2903 286.33 -338.09 3451 -1824.8772 -2187.4718 362.5946 284.21 -379.62 3452 -1828.9427 -2191.4299 362.4872 284.13 -450.47 3453 -1826.9619 -2196.1570 369.1951 289.39 -494.74 3454 -1829.6441 -2199.5262 369.8820 289.93 -577.70 3455 -1827.9131 -2200.2076 372.2945 291.82 -571.92 3456 -1826.2297 -2198.4788 372.2491 291.78 -545.62 3457 -1820.9882 -2195.8875 374.8992 293.86 -479.38 3458 -1819.3915 -2194.4157 375.0242 293.96 -470.92 3459 -1821.8579 -2195.5689 373.7110 292.93 -522.57 3460 -1821.0447 -2199.7590 378.7143 296.85 -592.57 3461 -1822.3298 -2206.0041 383.6743 300.74 -737.87 3462 -1823.7646 -2212.2896 388.5250 304.54 -895.87 3463 -1823.2369 -2216.6066 393.3697 308.34 -1025.36 3464 -1826.4243 -2217.7598 391.3355 306.74 -1147.79 3465 -1829.1811 -2215.9009 386.7198 303.12 -1201.91 3466 -1829.7780 -2212.3679 382.5900 299.89 -1203.26 3467 -1831.1778 -2208.7664 377.5886 295.97 -1201.42 3468 -1830.9741 -2206.2451 375.2709 294.15 -1185.93 3469 -1828.2166 -2205.1081 376.8914 295.42 -1166.40 3470 -1830.6978 -2204.8741 374.1763 293.29 -1196.91 3471 -1834.2832 -2204.8488 370.5656 290.46 -1208.62 3472 -1834.5138 -2204.6008 370.0869 290.09 -1180.34 3473 -1835.4344 -2203.9474 368.5130 288.85 -1154.67 3474 -1838.1515 -2202.9199 364.7685 285.92 -1125.31 3475 -1838.3685 -2201.7564 363.3879 284.83 -1063.71 3476 -1838.7671 -2200.7512 361.9840 283.73 -1011.46 3477 -1840.1455 -2200.2553 360.1098 282.27 -968.79 3478 -1840.4369 -2200.7194 360.2825 282.40 -924.50 3479 -1840.3127 -2202.4850 362.1723 283.88 -897.15 3480 -1838.5505 -2205.5343 366.9838 287.65 -876.50 3481 -1840.5264 -2209.3677 368.8413 289.11 -899.63 3482 -1840.0999 -2213.1087 373.0087 292.38 -890.63 3483 -1840.2362 -2215.7091 375.4729 294.31 -879.75 3484 -1842.5348 -2216.1126 373.5778 292.82 -853.14 3485 -1842.1942 -2213.8207 371.6265 291.29 -764.99 3486 -1842.4684 -2209.2001 366.7316 287.46 -665.44 3487 -1839.8805 -2203.5374 363.6569 285.05 -537.06 3488 -1837.9271 -2198.5652 360.6381 282.68 -445.36 3489 -1841.9072 -2195.7827 353.8755 277.38 -433.60 3490 -1842.1158 -2196.0360 353.9202 277.41 -420.24 3491 -1840.8252 -2199.1365 358.3113 280.86 -451.30 3492 -1839.5373 -2203.9364 364.3991 285.63 -507.96 3493 -1836.3385 -2208.9887 372.6502 292.09 -547.50 3494 -1834.3457 -2213.2096 378.8639 296.97 -580.63 3495 -1832.6107 -2216.2098 383.5991 300.68 -579.33 3496 -1835.3970 -2218.2446 382.8476 300.09 -580.37 3497 -1836.8697 -2219.8843 383.0146 300.22 -537.69 3498 -1833.7612 -2221.5423 387.7810 303.95 -464.50 3499 -1836.4713 -2222.9413 386.4700 302.93 -450.33 3500 -1836.3152 -2223.3888 387.0736 303.40 -390.29 Average Values for the Last 250 Out of 3500 Dynamics Steps Simulation Time 7.0000 Picosecond Total Energy -1835.0436 Kcal/mole (+/- 8.4452) Potential Energy -2211.5270 Kcal/mole (+/- 9.7229) Kinetic Energy 376.4834 Kcal/mole (+/- 11.2931) Temperature 295.10 Kelvin (+/- 8.85) Pressure -304.57 Atmosphere (+/- 705.42) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3500 Dynamics Steps Current Time 7.0000 Picosecond Current Potential -2223.3888 Kcal/mole Current Kinetic 387.0736 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 14 Coordinate File anion.014 MD Step E Total E Potential E Kinetic Temp Pres 3501 -1840.7419 -2222.2798 381.5379 299.06 -363.60 3502 -1841.0629 -2219.4880 378.4251 296.62 -277.66 3503 -1839.1854 -2215.5760 376.3907 295.03 -184.36 3504 -1837.3837 -2211.6496 374.2659 293.36 -104.51 3505 -1838.4655 -2209.0884 370.6229 290.51 -65.52 3506 -1837.7710 -2208.9967 371.2257 290.98 -36.29 3507 -1837.6524 -2211.6227 373.9704 293.13 -51.65 3508 -1835.3850 -2216.1965 380.8115 298.49 -71.46 3509 -1835.3361 -2221.1796 385.8435 302.44 -115.85 3510 -1836.6733 -2224.8134 388.1401 304.24 -140.32 3511 -1833.0737 -2226.0019 392.9282 307.99 -90.19 3512 -1829.4642 -2224.7321 395.2679 309.82 -24.44 3513 -1827.5445 -2222.0338 394.4893 309.21 48.63 3514 -1830.0059 -2219.5002 389.4943 305.30 92.68 3515 -1831.2849 -2218.4531 387.1683 303.47 139.63 3516 -1834.4014 -2219.2235 384.8221 301.64 143.64 3517 -1834.9236 -2221.0236 386.1000 302.64 160.96 3518 -1833.5263 -2222.2661 388.7398 304.71 195.12 3519 -1836.1734 -2221.0877 384.9143 301.71 236.55 3520 -1835.5449 -2216.3396 380.7947 298.48 381.97 3521 -1835.6620 -2208.2276 372.5656 292.03 576.35 3522 -1835.3827 -2198.4888 363.1061 284.61 822.00 3523 -1832.6168 -2189.9191 357.3023 280.06 1087.35 3524 -1830.5250 -2185.2124 354.6874 278.02 1293.51 3525 -1830.2681 -2185.9687 355.7006 278.81 1407.50 3526 -1829.4761 -2192.1119 362.6357 284.25 1436.96 3527 -1829.4464 -2201.9043 372.4580 291.94 1375.90 3528 -1831.8637 -2212.5034 380.6398 298.36 1250.65 3529 -1830.7681 -2220.9409 390.1728 305.83 1151.59 3530 -1828.9033 -2225.0157 396.1124 310.49 1069.82 3531 -1827.8187 -2223.7219 395.9032 310.32 1025.29 3532 -1827.1327 -2217.6314 390.4986 306.08 1027.04 3533 -1827.6263 -2208.6916 381.0652 298.69 1047.74 3534 -1826.9952 -2199.5926 372.5975 292.05 1074.38 3535 -1823.2727 -2192.8011 369.5284 289.65 1079.09 3536 -1822.8496 -2189.6536 366.8040 287.51 991.93 3537 -1821.1115 -2190.1287 369.0172 289.25 871.99 3538 -1818.5877 -2193.1157 374.5281 293.57 716.85 3539 -1818.4714 -2197.1682 378.6968 296.83 531.15 3540 -1817.5543 -2201.3598 383.8055 300.84 367.21 3541 -1817.9781 -2205.5120 387.5339 303.76 202.20 3542 -1818.5596 -2209.7551 391.1955 306.63 51.78 3543 -1816.2225 -2214.0699 397.8474 311.85 -66.81 3544 -1816.1002 -2217.9594 401.8592 314.99 -193.68 3545 -1820.0174 -2220.5784 400.5610 313.97 -308.90 3546 -1821.9457 -2221.3031 399.3573 313.03 -351.33 3547 -1823.6959 -2220.0410 396.3451 310.67 -355.00 3548 -1823.9709 -2217.3164 393.3455 308.32 -311.22 3549 -1823.5907 -2214.1646 390.5739 306.14 -247.80 3550 -1818.8910 -2211.6581 392.7672 307.86 -155.56 3551 -1818.2207 -2210.2674 392.0467 307.30 -119.80 3552 -1816.5032 -2209.7347 393.2315 308.23 -73.13 3553 -1818.2620 -2209.3076 391.0456 306.51 -58.56 3554 -1818.1378 -2208.2190 390.0812 305.76 -11.57 3555 -1820.9073 -2206.1091 385.2018 301.93 17.16 3556 -1823.3157 -2203.2213 379.9056 297.78 63.89 3557 -1823.7042 -2200.2815 376.5773 295.17 115.01 3558 -1825.9788 -2198.0043 372.0255 291.61 124.57 3559 -1823.9232 -2196.8378 372.9146 292.30 144.68 3560 -1822.7104 -2196.7679 374.0575 293.20 115.73 3561 -1822.3770 -2197.3643 374.9873 293.93 63.61 3562 -1822.6825 -2198.0117 375.3291 294.19 0.82 3563 -1824.8044 -2198.0903 373.2859 292.59 -68.85 3564 -1825.8767 -2197.2844 371.4077 291.12 -109.69 3565 -1829.4904 -2195.7564 366.2660 287.09 -153.29 3566 -1822.0975 -2194.1057 372.0082 291.59 -91.12 3567 -1822.5080 -2192.7971 370.2891 290.24 -109.26 3568 -1823.7807 -2192.0958 368.3150 288.70 -90.04 3569 -1824.6943 -2192.1122 367.4179 287.99 -56.14 3570 -1824.3865 -2192.5629 368.1764 288.59 -9.23 3571 -1821.9721 -2192.9254 370.9534 290.76 54.52 3572 -1818.9479 -2192.7887 373.8408 293.03 121.41 3573 -1820.1304 -2192.1901 372.0597 291.63 161.14 3574 -1821.0875 -2191.7166 370.6290 290.51 214.93 3575 -1818.4483 -2192.0367 373.5884 292.83 278.62 3576 -1817.1529 -2193.2250 376.0720 294.78 300.14 3577 -1817.8326 -2194.6911 376.8585 295.39 300.97 3578 -1817.1111 -2195.6495 378.5384 296.71 320.05 3579 -1817.1390 -2195.5089 378.3699 296.58 340.55 3580 -1820.9250 -2194.0562 373.1312 292.47 357.56 3581 -1822.5231 -2191.6378 369.1147 289.32 425.19 3582 -1820.7592 -2189.1057 368.3465 288.72 516.64 3583 -1815.5204 -2187.5757 372.0554 291.63 607.29 3584 -1814.9621 -2188.0002 373.0381 292.40 617.31 3585 -1813.4489 -2190.7900 377.3411 295.77 602.06 3586 -1812.0378 -2195.6227 383.5849 300.67 531.16 3587 -1813.9518 -2201.5738 387.6220 303.83 397.39 3588 -1818.0958 -2207.6228 389.5269 305.32 240.99 3589 -1817.5312 -2213.0113 395.4800 309.99 127.07 3590 -1818.6254 -2217.2075 398.5821 312.42 -0.29 3591 -1818.1536 -2219.9038 401.7503 314.90 -81.52 3592 -1819.8706 -2221.1678 401.2972 314.55 -147.58 3593 -1816.9838 -2221.2570 404.2732 316.88 -133.57 3594 -1820.1537 -2220.3074 400.1538 313.65 -140.15 3595 -1824.2153 -2218.3382 394.1229 308.93 -93.75 3596 -1822.9263 -2215.4828 392.5565 307.70 24.85 3597 -1820.5473 -2211.8696 391.3223 306.73 155.55 3598 -1825.5096 -2207.7437 382.2341 299.61 244.90 3599 -1822.7480 -2203.7642 381.0162 298.65 415.11 3600 -1819.7210 -2200.4569 380.7358 298.43 545.68 3601 -1818.7973 -2197.9082 379.1110 297.16 641.02 3602 -1817.9501 -2195.9293 377.9791 296.27 722.55 3603 -1817.9864 -2194.1733 376.1869 294.87 780.58 3604 -1819.4429 -2192.3255 372.8826 292.28 816.47 3605 -1816.9989 -2190.3460 373.3470 292.64 869.93 3606 -1815.6104 -2188.4371 372.8267 292.23 883.12 3607 -1815.8785 -2186.9972 371.1186 290.89 862.80 3608 -1820.4652 -2186.5272 366.0620 286.93 784.65 3609 -1824.4194 -2187.5106 363.0912 284.60 686.23 3610 -1822.4059 -2190.3469 367.9410 288.40 578.24 3611 -1825.0400 -2195.2112 370.1713 290.15 358.73 3612 -1827.3597 -2201.9724 374.6127 293.63 102.29 3613 -1831.6373 -2210.1081 378.4708 296.66 -217.66 3614 -1832.0320 -2218.5719 386.5399 302.98 -529.73 3615 -1832.1799 -2226.1789 393.9990 308.83 -854.84 3616 -1832.0600 -2231.8861 399.8261 313.40 -1150.03 3617 -1831.3931 -2235.1275 403.7343 316.46 -1391.84 3618 -1830.4224 -2235.7942 405.3719 317.74 -1568.92 3619 -1832.9299 -2234.1629 401.2331 314.50 -1700.99 3620 -1832.0533 -2230.8937 398.8404 312.62 -1727.21 3621 -1828.8604 -2226.6816 397.8212 311.82 -1687.81 3622 -1830.0831 -2221.8785 391.7954 307.10 -1633.94 3623 -1830.3544 -2216.6871 386.3327 302.82 -1511.14 3624 -1830.9948 -2211.3407 380.3459 298.13 -1358.35 3625 -1829.6251 -2206.2333 376.6082 295.20 -1170.63 3626 -1831.7395 -2201.7974 370.0578 290.06 -1011.74 3627 -1830.3682 -2198.4060 368.0378 288.48 -828.02 3628 -1830.4735 -2196.1584 365.6849 286.64 -684.97 3629 -1828.7452 -2194.9959 366.2507 287.08 -543.09 3630 -1825.5981 -2194.9121 369.3140 289.48 -416.70 3631 -1824.1264 -2195.9859 371.8595 291.48 -327.33 3632 -1825.4750 -2198.3314 372.8564 292.26 -274.64 3633 -1826.7323 -2201.9290 375.1967 294.09 -235.89 3634 -1830.0900 -2206.4021 376.3121 294.97 -234.96 3635 -1827.0612 -2211.0245 383.9633 300.96 -197.72 3636 -1824.9122 -2214.9160 390.0038 305.70 -196.95 3637 -1824.6817 -2217.2317 392.5500 307.69 -198.94 3638 -1828.2781 -2217.5463 389.2682 305.12 -203.90 3639 -1827.0475 -2215.8630 388.8155 304.77 -137.99 3640 -1827.8586 -2212.3572 384.4986 301.38 -79.06 3641 -1830.9186 -2207.4452 376.5266 295.13 -4.24 3642 -1832.0335 -2202.0480 370.0145 290.03 104.31 3643 -1830.8591 -2197.3766 366.5176 287.29 215.44 3644 -1827.1546 -2194.6111 367.4566 288.02 312.37 3645 -1828.3490 -2194.5713 366.2223 287.06 328.12 3646 -1827.0846 -2197.5235 370.4389 290.36 335.15 3647 -1827.5700 -2202.9751 375.4050 294.25 284.35 3648 -1823.7235 -2209.6867 385.9633 302.53 250.20 3649 -1823.1062 -2216.1122 393.0060 308.05 179.86 3650 -1823.1781 -2220.8738 397.6957 311.73 139.46 3651 -1826.4680 -2223.4783 397.0103 311.19 111.91 3652 -1822.1528 -2224.4613 402.3085 315.34 175.40 3653 -1821.3967 -2224.9058 403.5090 316.28 201.50 3654 -1821.6897 -2225.9032 404.2135 316.84 234.72 3655 -1821.9048 -2228.2905 406.3856 318.54 265.50 3656 -1820.7004 -2232.1992 411.4988 322.55 297.76 3657 -1820.2080 -2236.8840 416.6760 326.60 319.69 3658 -1817.0756 -2240.9449 423.8693 332.24 376.21 3659 -1816.3265 -2242.8422 426.5157 334.32 437.12 3660 -1817.5615 -2241.4713 423.9098 332.27 535.74 3661 -1817.7386 -2236.6306 418.8920 328.34 695.33 3662 -1817.6355 -2228.8576 411.2221 322.33 892.93 3663 -1815.1450 -2219.1551 404.0101 316.68 1133.64 3664 -1814.8176 -2208.7881 393.9705 308.81 1361.30 3665 -1814.7694 -2199.3150 384.5457 301.42 1584.17 3666 -1819.5458 -2192.2820 372.7362 292.16 1741.39 3667 -1819.2137 -2188.9262 369.7125 289.79 1897.38 3668 -1817.3006 -2189.6276 372.3271 291.84 1981.49 3669 -1816.7647 -2193.7840 377.0193 295.52 1984.87 3670 -1817.6595 -2200.0445 382.3850 299.73 1928.24 3671 -1816.9860 -2206.6788 389.6928 305.45 1852.91 3672 -1813.0935 -2211.9436 398.8501 312.63 1783.60 3673 -1812.3548 -2214.4445 402.0896 315.17 1691.32 3674 -1811.8443 -2213.6982 401.8539 314.99 1633.51 3675 -1813.3490 -2210.4443 397.0953 311.26 1585.52 3676 -1814.1048 -2206.2975 392.1927 307.41 1559.11 3677 -1813.9705 -2203.0133 389.0428 304.94 1526.42 3678 -1818.1592 -2201.7243 383.5652 300.65 1439.04 3679 -1816.0079 -2202.7270 386.7191 303.12 1389.04 3680 -1819.8782 -2205.4491 385.5708 302.22 1257.15 3681 -1823.8031 -2208.7841 384.9811 301.76 1140.88 3682 -1825.8164 -2211.6121 385.7957 302.40 1042.51 3683 -1820.9714 -2212.9104 391.9390 307.21 999.40 3684 -1820.4313 -2211.9749 391.5436 306.90 922.19 3685 -1822.5143 -2208.9556 386.4413 302.90 863.04 3686 -1822.1810 -2205.1123 382.9313 300.15 836.95 3687 -1821.4953 -2202.0636 380.5683 298.30 789.80 3688 -1818.6590 -2201.0484 382.3895 299.73 724.95 3689 -1818.7723 -2202.4828 383.7105 300.76 596.23 3690 -1814.9815 -2205.9781 390.9965 306.48 480.42 3691 -1814.4483 -2210.5162 396.0679 310.45 319.94 3692 -1811.7830 -2214.6544 402.8715 315.78 204.90 3693 -1812.8797 -2216.9318 404.0520 316.71 96.56 3694 -1811.4350 -2216.2962 404.8612 317.34 77.95 3695 -1814.8679 -2212.6822 397.8143 311.82 70.79 3696 -1815.9640 -2207.2802 391.3163 306.73 131.20 3697 -1815.4076 -2202.0447 386.6372 303.06 191.44 3698 -1819.6559 -2198.7621 379.1061 297.16 174.16 3699 -1817.3824 -2198.5362 381.1537 298.76 161.15 3700 -1814.2434 -2201.3043 387.0609 303.39 70.32 3701 -1817.1259 -2205.8900 388.7641 304.73 -109.89 3702 -1818.8425 -2210.7342 391.8917 307.18 -275.80 3703 -1820.2726 -2214.5922 394.3196 309.08 -432.51 3704 -1817.7605 -2216.7182 398.9577 312.72 -533.31 3705 -1819.1411 -2216.8738 397.7327 311.76 -636.43 3706 -1822.2917 -2215.3387 393.0470 308.08 -693.64 3707 -1818.9139 -2212.9728 394.0588 308.88 -658.55 3708 -1819.2647 -2210.7386 391.4739 306.85 -642.99 3709 -1821.8406 -2209.4408 387.6001 303.81 -610.05 3710 -1822.0956 -2209.4776 387.3820 303.64 -542.71 3711 -1821.1646 -2210.5409 389.3763 305.21 -467.56 3712 -1818.9784 -2211.7450 392.7666 307.86 -375.02 3713 -1820.2773 -2212.0695 391.7921 307.10 -291.34 3714 -1822.6338 -2210.8648 388.2310 304.31 -179.13 3715 -1820.4336 -2208.1396 387.7060 303.90 -11.28 3716 -1818.5526 -2204.3794 385.8269 302.42 147.67 3717 -1816.0203 -2200.4685 384.4481 301.34 305.60 3718 -1817.7170 -2197.5030 379.7859 297.69 403.66 3719 -1817.3615 -2196.4615 379.1000 297.15 483.07 3720 -1817.4752 -2197.6501 380.1749 297.99 492.73 3721 -1818.9042 -2200.3963 381.4921 299.03 442.22 3722 -1820.2029 -2203.3567 383.1538 300.33 368.02 3723 -1824.5975 -2205.2284 380.6310 298.35 270.68 3724 -1824.9970 -2205.5067 380.5097 298.26 230.66 3725 -1825.2174 -2204.5684 379.3510 297.35 197.65 3726 -1825.6730 -2203.2022 377.5292 295.92 176.87 3727 -1825.0791 -2202.3053 377.2263 295.68 170.09 3728 -1825.6891 -2202.6296 376.9404 295.46 148.80 3729 -1825.8198 -2204.6187 378.7989 296.91 131.00 3730 -1830.5371 -2208.1989 377.6618 296.02 79.35 3731 -1832.9648 -2212.7615 379.7967 297.70 65.66 3732 -1832.4577 -2217.4438 384.9861 301.76 76.91 3733 -1830.5487 -2221.3310 390.7823 306.31 107.03 3734 -1830.1812 -2223.7306 393.5493 308.48 146.70 3735 -1827.3900 -2224.3965 397.0064 311.19 236.38 3736 -1823.3639 -2223.4849 400.1210 313.63 351.96 3737 -1821.5969 -2221.2484 399.6515 313.26 470.11 3738 -1820.6028 -2217.9438 397.3410 311.45 610.84 3739 -1819.2197 -2213.8811 394.6614 309.35 770.33 3740 -1819.4430 -2209.4535 390.0104 305.70 918.86 3741 -1820.3298 -2205.1221 384.7923 301.61 1054.71 3742 -1821.6054 -2201.2756 379.6702 297.60 1162.57 3743 -1821.5394 -2198.1091 376.5697 295.17 1246.29 3744 -1822.6574 -2195.6076 372.9502 292.33 1280.83 3745 -1825.3065 -2193.7392 368.4327 288.79 1274.25 3746 -1824.1809 -2192.6777 368.4968 288.84 1264.49 3747 -1822.8642 -2192.7251 369.8609 289.91 1206.11 3748 -1823.8566 -2194.1423 370.2857 290.24 1093.33 3749 -1825.2254 -2196.9754 371.7500 291.39 952.78 3750 -1826.1570 -2200.8426 374.6855 293.69 797.28 Average Values for the Last 250 Out of 3750 Dynamics Steps Simulation Time 7.5000 Picosecond Total Energy -1823.2813 Kcal/mole (+/- 6.3325) Potential Energy -2207.6527 Kcal/mole (+/- 12.2968) Kinetic Energy 384.3714 Kcal/mole (+/- 12.5851) Temperature 301.28 Kelvin (+/- 9.86) Pressure 279.76 Atmosphere (+/- 691.88) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3750 Dynamics Steps Current Time 7.5000 Picosecond Current Potential -2200.8426 Kcal/mole Current Kinetic 374.6855 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 15 Coordinate File anion.015 MD Step E Total E Potential E Kinetic Temp Pres 3751 -1825.0687 -2204.9757 379.9070 297.78 655.17 3752 -1826.1634 -2208.5390 382.3756 299.72 512.75 3753 -1826.7161 -2210.9568 384.2407 301.18 421.28 3754 -1825.5354 -2212.0789 386.5435 302.98 388.38 3755 -1831.3300 -2212.0531 380.7231 298.42 351.40 3756 -1836.9173 -2211.3763 374.4589 293.51 384.42 3757 -1836.2811 -2210.6855 374.4044 293.47 486.92 3758 -1838.2642 -2210.2212 371.9570 291.55 561.07 3759 -1833.4791 -2209.8486 376.3695 295.01 693.52 3760 -1834.5747 -2209.1403 374.5656 293.60 758.06 3761 -1836.8307 -2207.6888 370.8581 290.69 830.15 3762 -1839.6559 -2205.5189 365.8630 286.77 892.34 3763 -1844.1049 -2203.0550 358.9501 281.36 926.94 3764 -1845.3861 -2200.9843 355.5982 278.73 959.62 3765 -1844.8418 -2199.8246 354.9828 278.25 954.23 3766 -1844.1955 -2199.6282 355.4327 278.60 903.37 3767 -1838.5957 -2200.0806 361.4849 283.34 856.60 3768 -1841.3817 -2200.6785 359.2968 281.63 717.53 3769 -1840.2133 -2201.1620 360.9487 282.92 633.75 3770 -1839.7149 -2201.6336 361.9187 283.68 536.84 3771 -1844.0912 -2202.2949 358.2037 280.77 418.93 3772 -1842.2668 -2203.5409 361.2741 283.18 375.51 3773 -1841.5721 -2205.6658 364.0937 285.39 316.42 3774 -1844.8068 -2208.5820 363.7751 285.14 247.61 3775 -1841.2933 -2211.9529 370.6596 290.53 255.16 3776 -1840.8638 -2215.1441 374.2804 293.37 235.62 3777 -1841.6435 -2217.3794 375.7359 294.51 237.72 3778 -1844.7647 -2218.3099 373.5452 292.80 245.74 3779 -1845.9899 -2218.1082 372.1183 291.68 286.72 3780 -1841.6608 -2217.2163 375.5556 294.37 362.52 3781 -1840.4206 -2215.8901 375.4695 294.30 392.16 3782 -1838.9852 -2214.2439 375.2587 294.14 425.39 3783 -1837.7953 -2212.4261 374.6308 293.65 445.97 3784 -1834.8662 -2210.6247 375.7585 294.53 467.87 3785 -1837.0114 -2208.9981 371.9867 291.57 435.66 3786 -1835.6924 -2207.7375 372.0451 291.62 431.41 3787 -1837.7016 -2206.9422 369.2406 289.42 377.35 3788 -1838.1143 -2206.6025 368.4882 288.83 332.36 3789 -1831.9171 -2206.6834 374.7663 293.75 316.97 3790 -1832.6511 -2206.9646 374.3135 293.40 222.04 3791 -1832.3116 -2207.3355 375.0239 293.96 152.79 3792 -1832.2967 -2208.0321 375.7354 294.51 70.74 3793 -1831.9070 -2209.4618 377.5548 295.94 -17.78 3794 -1829.9768 -2212.0300 382.0532 299.47 -109.70 3795 -1832.6103 -2215.8020 383.1917 300.36 -249.99 3796 -1832.9679 -2220.4051 387.4372 303.69 -361.47 3797 -1831.3003 -2225.1477 393.8475 308.71 -457.59 3798 -1826.7304 -2229.0343 402.3039 315.34 -517.33 3799 -1827.1934 -2230.9873 403.7939 316.51 -586.46 3800 -1827.0240 -2230.2780 403.2540 316.08 -588.98 3801 -1824.0429 -2226.8560 402.8131 315.74 -532.53 3802 -1824.3549 -2221.1509 396.7960 311.02 -477.79 3803 -1822.1789 -2214.0893 391.9104 307.19 -376.95 3804 -1820.2970 -2206.8028 386.5058 302.96 -286.92 3805 -1823.5557 -2200.4068 376.8511 295.39 -246.79 3806 -1822.8130 -2196.0193 373.2064 292.53 -185.99 3807 -1820.9736 -2194.4001 373.4265 292.70 -161.40 3808 -1823.5515 -2195.7451 372.1936 291.74 -201.23 3809 -1826.8101 -2199.7047 372.8946 292.29 -254.86 3810 -1827.6935 -2205.4233 377.7298 296.08 -301.96 3811 -1827.8208 -2211.5928 383.7720 300.81 -349.23 3812 -1826.6879 -2216.7304 390.0425 305.73 -371.76 3813 -1825.9162 -2219.6559 393.7397 308.63 -372.14 3814 -1820.9764 -2219.8839 398.9076 312.68 -312.50 3815 -1817.5428 -2217.6962 400.1534 313.65 -257.80 3816 -1816.6459 -2213.9983 397.3523 311.46 -210.54 3817 -1815.5167 -2210.0932 394.5765 309.28 -165.64 3818 -1819.1733 -2207.1594 387.9861 304.12 -184.22 3819 -1815.2144 -2206.0309 390.8165 306.33 -168.38 3820 -1813.1728 -2206.8940 393.7212 308.61 -226.65 3821 -1811.6486 -2209.2476 397.5990 311.65 -302.81 3822 -1815.0708 -2212.0741 397.0032 311.18 -412.20 3823 -1820.2807 -2214.0481 393.7674 308.65 -490.49 3824 -1820.9032 -2214.0530 393.1498 308.16 -481.24 3825 -1821.8002 -2211.5258 389.7257 305.48 -431.28 3826 -1823.0688 -2206.7239 383.6551 300.72 -327.79 3827 -1823.9538 -2200.7105 376.7567 295.31 -182.74 3828 -1824.3882 -2194.9364 370.5482 290.45 -24.19 3829 -1821.8264 -2190.8171 368.9907 289.23 138.01 3830 -1822.1733 -2189.3079 367.1346 287.77 232.73 3831 -1823.2719 -2190.7008 367.4289 288.00 284.49 3832 -1821.6287 -2194.4674 372.8386 292.24 313.66 3833 -1827.2150 -2199.2094 371.9944 291.58 256.40 3834 -1824.9151 -2203.1769 378.2618 296.49 281.21 3835 -1826.1908 -2204.9800 378.7891 296.91 275.28 3836 -1825.8761 -2203.9512 378.0751 296.35 328.25 3837 -1825.8298 -2200.5693 374.7395 293.73 400.72 3838 -1825.8009 -2196.0726 370.2717 290.23 479.97 3839 -1823.3865 -2191.9205 368.5340 288.87 557.55 3840 -1826.7731 -2189.2110 362.4379 284.09 549.10 3841 -1827.0746 -2188.6418 361.5672 283.41 538.42 3842 -1826.3578 -2190.4320 364.0742 285.37 478.48 3843 -1826.0512 -2194.2709 368.2196 288.62 374.89 3844 -1828.1488 -2199.4992 371.3504 291.08 233.05 3845 -1828.0088 -2205.3489 377.3401 295.77 110.07 3846 -1824.7564 -2211.0447 386.2883 302.78 11.11 3847 -1825.5689 -2215.6355 390.0665 305.75 -101.38 3848 -1822.7049 -2218.1612 395.4563 309.97 -131.52 3849 -1821.8203 -2218.0245 396.2041 310.56 -135.87 3850 -1822.2255 -2215.1920 392.9665 308.02 -88.26 3851 -1825.2742 -2210.3646 385.0903 301.85 -11.11 3852 -1828.8219 -2204.7597 375.9378 294.67 97.21 3853 -1828.2146 -2199.7713 371.5567 291.24 240.09 3854 -1827.6257 -2196.5457 368.9201 289.17 351.59 3855 -1825.3722 -2195.8026 370.4304 290.35 441.92 3856 -1825.2723 -2197.6289 372.3565 291.86 471.67 3857 -1820.2221 -2201.3781 381.1560 298.76 507.16 3858 -1818.4986 -2205.7504 387.2518 303.54 480.62 3859 -1819.5953 -2209.2125 389.6173 305.39 443.85 3860 -1818.2637 -2210.8557 392.5920 307.73 447.51 3861 -1821.0285 -2210.6641 389.6356 305.41 431.15 3862 -1823.5960 -2209.4774 385.8814 302.47 442.70 3863 -1827.9144 -2208.5594 380.6450 298.36 439.56 3864 -1831.2302 -2208.8637 377.6334 296.00 436.54 3865 -1829.1396 -2210.5746 381.4350 298.98 451.51 3866 -1827.2570 -2212.9785 385.7215 302.34 436.08 3867 -1828.7507 -2214.8107 386.0600 302.61 404.48 3868 -1828.2350 -2214.8707 386.6357 303.06 424.59 3869 -1828.5464 -2212.3049 383.7585 300.80 470.68 3870 -1829.5181 -2206.8028 377.2848 295.73 562.12 3871 -1832.6663 -2198.8791 366.2128 287.05 685.70 3872 -1832.2316 -2189.9625 357.7309 280.40 870.78 3873 -1831.3906 -2181.8955 350.5049 274.74 1046.47 3874 -1829.5970 -2176.3711 346.7741 271.81 1195.57 3875 -1827.2505 -2174.3580 347.1075 272.07 1288.37 3876 -1824.9638 -2175.8034 350.8396 275.00 1310.67 3877 -1823.6811 -2179.6982 356.0171 279.06 1260.67 3878 -1824.7530 -2184.4502 359.6972 281.94 1146.60 3879 -1821.4111 -2188.4313 367.0202 287.68 1042.18 3880 -1823.2773 -2190.3670 367.0897 287.74 875.72 3881 -1821.2382 -2189.7249 368.4867 288.83 763.70 3882 -1820.1999 -2186.9907 366.7909 287.50 644.23 3883 -1820.5492 -2183.4098 362.8606 284.42 526.32 3884 -1818.8340 -2180.6160 361.7820 283.58 424.64 3885 -1820.1787 -2179.9205 359.7417 281.98 281.25 3886 -1820.8463 -2181.9249 361.0786 283.02 138.18 3887 -1819.5462 -2186.3875 366.8413 287.54 -0.37 3888 -1823.1033 -2192.2711 369.1678 289.37 -169.67 3889 -1823.9883 -2198.1680 374.1796 293.29 -271.38 3890 -1826.7452 -2202.8528 376.1076 294.80 -348.86 3891 -1824.1151 -2205.4708 381.3557 298.92 -329.26 3892 -1824.9926 -2205.6581 380.6655 298.38 -302.71 3893 -1825.5919 -2203.4931 377.9013 296.21 -217.22 3894 -1825.5962 -2199.5226 373.9264 293.10 -94.41 3895 -1827.6255 -2194.5035 366.8780 287.57 32.87 3896 -1829.8769 -2189.3695 359.4926 281.78 170.85 3897 -1830.7765 -2185.1625 354.3861 277.78 308.42 3898 -1832.2386 -2182.8901 350.6515 274.85 412.33 3899 -1833.7260 -2183.3535 349.6275 274.05 479.54 3900 -1833.5013 -2186.8139 353.3126 276.94 511.98 3901 -1834.2974 -2192.6219 358.3245 280.87 488.56 3902 -1835.5215 -2199.2016 363.6801 285.06 440.20 3903 -1833.8236 -2204.5976 370.7739 290.62 413.06 3904 -1835.0287 -2207.1415 372.1127 291.67 376.25 3905 -1832.0792 -2206.0826 374.0034 293.16 413.26 3906 -1829.9306 -2201.8428 371.9122 291.52 461.05 3907 -1829.6789 -2195.8077 366.1289 286.98 516.44 3908 -1830.1139 -2190.0041 359.8902 282.09 568.05 3909 -1830.6671 -2186.3792 355.7121 278.82 590.32 3910 -1831.8311 -2186.1186 354.2874 277.70 561.07 3911 -1831.6743 -2189.3070 357.6327 280.32 494.82 3912 -1831.6205 -2194.9519 363.3314 284.79 388.26 3913 -1829.6268 -2201.3249 371.6980 291.35 285.32 3914 -1832.2016 -2206.5329 374.3313 293.41 157.81 3915 -1835.7225 -2209.1723 373.4499 292.72 73.57 3916 -1835.2718 -2208.9029 373.6311 292.86 57.10 3917 -1832.7674 -2206.2542 373.4868 292.75 67.52 3918 -1833.5330 -2202.2962 368.7632 289.05 61.06 3919 -1830.5930 -2198.4156 367.8226 288.31 89.89 3920 -1830.1034 -2195.6730 365.5696 286.54 72.26 3921 -1830.3467 -2194.4615 364.1148 285.40 40.16 3922 -1829.2865 -2194.5518 365.2654 286.31 6.97 3923 -1827.5347 -2195.2693 367.7347 288.24 -27.03 3924 -1828.4738 -2195.7985 367.3246 287.92 -70.16 3925 -1828.0018 -2195.6732 367.6714 288.19 -72.47 3926 -1828.8791 -2195.1410 366.2619 287.09 -72.79 3927 -1826.2981 -2195.0965 368.7985 289.08 -43.81 3928 -1828.0035 -2196.4619 368.4584 288.81 -76.21 3929 -1826.9103 -2199.6677 372.7575 292.18 -101.44 3930 -1826.6853 -2204.5264 377.8411 296.16 -165.17 3931 -1827.5931 -2210.2730 382.6799 299.96 -240.42 3932 -1828.4495 -2215.9227 387.4733 303.71 -297.45 3933 -1827.5854 -2220.4865 392.9011 307.97 -308.17 3934 -1823.6066 -2223.1152 399.5085 313.15 -251.60 3935 -1825.5784 -2223.2278 397.6495 311.69 -184.89 3936 -1827.1444 -2220.8459 393.7015 308.60 -31.57 3937 -1828.1043 -2216.6747 388.5703 304.57 170.74 3938 -1828.0762 -2211.7514 383.6752 300.74 399.02 3939 -1830.4950 -2207.1072 376.6122 295.20 601.70 3940 -1830.6993 -2203.5115 372.8121 292.22 801.48 3941 -1830.2463 -2201.1974 370.9511 290.76 958.52 3942 -1831.6944 -2199.8447 368.1503 288.57 1059.70 3943 -1832.1358 -2198.8673 366.7315 287.46 1144.90 3944 -1832.6475 -2197.7691 365.1217 286.19 1208.68 3945 -1828.7205 -2196.5908 367.8703 288.35 1292.88 3946 -1827.6791 -2196.0093 368.3302 288.71 1324.64 3947 -1830.3679 -2196.9708 366.6028 287.35 1310.24 3948 -1831.7699 -2200.1426 368.3727 288.74 1276.85 3949 -1830.3374 -2205.5115 375.1740 294.07 1218.62 3950 -1833.5665 -2212.4365 378.8700 296.97 1089.26 3951 -1834.7762 -2219.9870 385.2108 301.94 982.04 3952 -1833.3666 -2227.1355 393.7688 308.65 897.28 3953 -1833.7911 -2232.4620 398.6708 312.49 823.84 3954 -1838.5478 -2234.4116 395.8638 310.29 783.28 3955 -1836.3192 -2232.0975 395.7782 310.22 876.64 3956 -1839.3361 -2225.6158 386.2797 302.78 973.39 3957 -1838.7988 -2216.2761 377.4773 295.88 1162.41 3958 -1839.3601 -2206.1610 366.8009 287.51 1348.03 3959 -1838.0496 -2197.5137 359.4641 281.76 1534.73 3960 -1838.8479 -2192.0462 353.1983 276.85 1657.24 3961 -1839.0841 -2190.5715 351.4875 275.51 1733.16 3962 -1840.2357 -2192.8689 352.6333 276.40 1741.70 3963 -1842.9495 -2197.9226 354.9731 278.24 1692.62 3964 -1842.0358 -2204.3509 362.3151 283.99 1638.94 3965 -1842.1277 -2210.7066 368.5789 288.90 1545.52 3966 -1838.9524 -2215.7298 376.7774 295.33 1473.76 3967 -1836.1369 -2218.7990 382.6621 299.94 1392.00 3968 -1831.6220 -2220.0415 388.4195 304.46 1327.11 3969 -1828.8141 -2220.1817 391.3676 306.77 1238.16 3970 -1831.2196 -2220.0719 388.8523 304.79 1101.54 3971 -1831.4212 -2220.4713 389.0501 304.95 975.08 3972 -1829.7208 -2221.8145 392.0937 307.34 826.92 3973 -1831.2880 -2224.0169 392.7289 307.83 626.35 3974 -1829.5727 -2226.5382 396.9654 311.15 451.15 3975 -1830.7646 -2228.4524 397.6878 311.72 253.28 3976 -1830.0739 -2228.7694 398.6955 312.51 112.00 3977 -1832.9371 -2227.0696 394.1324 308.93 -12.68 3978 -1830.3005 -2223.9242 393.6236 308.53 -36.68 3979 -1832.1149 -2220.5874 388.4725 304.50 -76.83 3980 -1830.3057 -2218.3733 388.0675 304.18 -58.78 3981 -1828.8090 -2217.9109 389.1019 304.99 -51.03 3982 -1825.9828 -2218.8203 392.8375 307.92 -25.72 3983 -1827.4189 -2220.0481 392.6292 307.75 -15.65 3984 -1831.9338 -2220.5565 388.6227 304.61 17.75 3985 -1832.8348 -2219.8750 387.0401 303.37 117.40 3986 -1833.3407 -2217.9012 384.5605 301.43 228.87 3987 -1834.3594 -2214.6538 380.2945 298.09 348.49 3988 -1835.6787 -2210.3388 374.6601 293.67 472.93 3989 -1831.9293 -2205.4591 373.5298 292.78 630.88 3990 -1829.1028 -2200.6911 371.5883 291.26 754.17 3991 -1830.5072 -2196.8031 366.2959 287.11 831.37 3992 -1830.9393 -2194.4607 363.5214 284.94 902.89 3993 -1833.3287 -2193.8035 360.4748 282.55 928.94 3994 -1832.5561 -2194.3950 361.8389 283.62 962.50 3995 -1832.0118 -2195.4502 363.4385 284.87 972.66 3996 -1833.6064 -2196.1921 362.5857 284.21 969.05 3997 -1833.5648 -2196.3035 362.7387 284.33 990.54 3998 -1832.1831 -2196.0345 363.8514 285.20 1018.32 3999 -1832.7073 -2196.0514 363.3441 284.80 1018.69 4000 -1828.1996 -2197.2100 369.0105 289.24 1035.38 Average Values for the Last 250 Out of 4000 Dynamics Steps Simulation Time 8.0000 Picosecond Total Energy -1829.8203 Kcal/mole (+/- 6.6120) Potential Energy -2205.2576 Kcal/mole (+/- 12.0183) Kinetic Energy 375.4373 Kcal/mole (+/- 12.9219) Temperature 294.28 Kelvin (+/- 10.13) Pressure 383.83 Atmosphere (+/- 520.58) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4000 Dynamics Steps Current Time 8.0000 Picosecond Current Potential -2197.2100 Kcal/mole Current Kinetic 369.0105 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 16 Coordinate File anion.016 MD Step E Total E Potential E Kinetic Temp Pres 4001 -1825.8185 -2199.9904 374.1719 293.29 983.66 4002 -1827.0655 -2204.0778 377.0123 295.51 881.10 4003 -1824.7943 -2208.5148 383.7205 300.77 800.24 4004 -1823.3722 -2211.9832 388.6110 304.61 708.41 4005 -1824.8850 -2213.2382 388.3532 304.40 630.07 4006 -1822.0016 -2211.8033 389.8017 305.54 639.50 4007 -1823.0908 -2208.0412 384.9505 301.74 654.28 4008 -1820.4162 -2203.0832 382.6669 299.95 750.25 4009 -1823.6303 -2198.4261 374.7958 293.78 814.95 4010 -1823.3306 -2195.6118 372.2813 291.81 926.36 4011 -1827.2292 -2195.6338 368.4046 288.77 978.44 4012 -1829.6485 -2198.5706 368.9221 289.17 1026.76 4013 -1829.7634 -2203.5151 373.7518 292.96 1060.46 4014 -1826.2795 -2208.7534 382.4739 299.79 1101.52 4015 -1829.9645 -2212.3788 382.4143 299.75 1091.25 4016 -1827.4405 -2213.2063 385.7658 302.38 1176.63 4017 -1825.4532 -2211.1897 385.7365 302.35 1264.47 4018 -1821.1540 -2207.1119 385.9578 302.53 1391.79 4019 -1820.3624 -2202.3540 381.9916 299.42 1495.01 4020 -1824.7490 -2198.5714 373.8225 293.01 1563.85 4021 -1821.3568 -2197.2748 375.9179 294.66 1675.00 4022 -1819.6670 -2198.9099 379.2430 297.26 1706.77 4023 -1816.9304 -2202.4850 385.5546 302.21 1720.86 4024 -1817.2420 -2205.9656 388.7236 304.69 1703.20 4025 -1819.8298 -2207.1521 387.3223 303.60 1702.67 4026 -1817.0251 -2204.8266 387.8014 303.97 1789.52 4027 -1817.8857 -2199.0783 381.1926 298.79 1872.56 4028 -1817.2664 -2191.3004 374.0339 293.18 2004.43 4029 -1817.0717 -2183.5515 366.4799 287.26 2124.79 4030 -1818.2946 -2177.6694 359.3748 281.69 2206.93 4031 -1816.1553 -2174.7438 358.5885 281.07 2270.05 4032 -1812.2697 -2174.9209 362.6512 284.26 2281.43 4033 -1813.5501 -2177.6135 364.0633 285.36 2203.65 4034 -1814.4569 -2181.9201 367.4632 288.03 2113.64 4035 -1818.0793 -2186.9382 368.8589 289.12 1984.32 4036 -1820.6933 -2191.8671 371.1738 290.94 1864.66 4037 -1820.5075 -2196.1099 375.6024 294.41 1760.29 4038 -1822.0716 -2199.1135 377.0419 295.54 1639.83 4039 -1824.1956 -2200.5331 376.3375 294.98 1535.61 4040 -1826.6829 -2200.5212 373.8383 293.03 1448.16 4041 -1825.7002 -2199.6471 373.9469 293.11 1400.75 4042 -1827.5755 -2198.5275 370.9520 290.76 1329.50 4043 -1826.7005 -2197.6624 370.9619 290.77 1293.59 4044 -1825.6205 -2197.4031 371.7826 291.41 1250.47 4045 -1824.2338 -2197.9968 373.7630 292.97 1203.70 4046 -1821.1822 -2199.6229 378.4407 296.63 1154.38 4047 -1820.2312 -2202.0996 381.8684 299.32 1068.07 4048 -1818.4056 -2204.7427 386.3371 302.82 987.11 4049 -1818.8005 -2206.6150 387.8146 303.98 896.71 4050 -1817.2844 -2207.0076 389.7232 305.48 855.33 4051 -1820.2807 -2205.8362 385.5555 302.21 812.99 4052 -1821.8987 -2203.7633 381.8645 299.32 829.87 4053 -1822.7512 -2201.9112 379.1600 297.20 862.82 4054 -1824.4167 -2201.3054 376.8888 295.42 879.03 4055 -1821.0289 -2202.5426 381.5137 299.04 904.22 4056 -1820.3578 -2205.4520 385.0942 301.85 852.69 4057 -1818.5324 -2209.1335 390.6011 306.17 783.28 4058 -1816.6171 -2212.4666 395.8495 310.28 690.57 4059 -1818.0212 -2214.6126 396.5915 310.86 570.65 4060 -1818.1085 -2215.5234 397.4148 311.51 477.28 4061 -1822.0969 -2215.8452 393.7483 308.63 355.81 4062 -1823.9153 -2216.4997 392.5844 307.72 263.44 4063 -1826.7775 -2218.2320 391.4545 306.83 151.77 4064 -1828.1137 -2221.1701 393.0564 308.09 52.57 4065 -1823.1075 -2224.6283 401.5208 314.72 1.21 4066 -1825.4145 -2227.1431 401.7286 314.89 -95.45 4067 -1827.4810 -2227.3833 399.9023 313.46 -114.12 4068 -1827.8482 -2225.2098 397.3615 311.46 -67.56 4069 -1826.1000 -2221.5908 395.4908 310.00 28.07 4070 -1819.5152 -2218.0294 398.5142 312.37 165.46 4071 -1819.6790 -2215.6842 396.0052 310.40 230.39 4072 -1816.7199 -2215.0432 398.3233 312.22 318.12 4073 -1813.3445 -2215.7779 402.4334 315.44 371.60 4074 -1813.5641 -2216.8896 403.3256 316.14 381.84 4075 -1815.4005 -2217.3110 401.9105 315.03 390.71 4076 -1813.3330 -2216.4153 403.0823 315.95 440.46 4077 -1815.3325 -2214.1541 398.8215 312.61 458.49 4078 -1812.9876 -2211.2267 398.2391 312.15 526.33 4079 -1813.6251 -2208.7333 395.1082 309.70 547.03 4080 -1813.0499 -2207.6462 394.5963 309.30 564.06 4081 -1811.4808 -2208.3215 396.8406 311.06 555.01 4082 -1810.4261 -2210.1594 399.7333 313.32 514.07 4083 -1809.6698 -2211.8399 402.1701 315.23 463.23 4084 -1808.6944 -2212.0227 403.3283 316.14 423.57 4085 -1806.5276 -2210.0685 403.5409 316.31 412.33 4086 -1805.9204 -2206.2686 400.3483 313.81 407.38 4087 -1807.5954 -2201.6438 394.0484 308.87 404.20 4088 -1804.0909 -2197.5520 393.4611 308.41 443.81 4089 -1803.6342 -2195.0418 391.4076 306.80 429.94 4090 -1802.4300 -2194.6276 392.1976 307.42 411.68 4091 -1804.2407 -2196.1838 391.9431 307.22 350.48 4092 -1807.0670 -2199.0252 391.9582 307.23 280.38 4093 -1807.6606 -2202.2440 394.5834 309.29 227.20 4094 -1806.9515 -2204.9594 398.0079 311.97 184.44 4095 -1804.0474 -2206.5972 402.5498 315.53 168.69 4096 -1802.8043 -2207.1626 404.3582 316.95 150.17 4097 -1800.9639 -2207.2984 406.3344 318.50 152.74 4098 -1801.9414 -2207.9330 405.9916 318.23 136.90 4099 -1801.2820 -2209.7155 408.4334 320.14 140.72 4100 -1798.5008 -2212.5601 414.0593 324.55 156.31 4101 -1799.9941 -2215.4938 415.4997 325.68 149.87 4102 -1797.3642 -2217.1590 419.7948 329.05 220.87 4103 -1797.1626 -2216.4274 419.2647 328.63 308.14 4104 -1797.8356 -2212.8658 415.0302 325.31 447.74 4105 -1799.4875 -2207.1292 407.6417 319.52 619.44 4106 -1797.1790 -2200.7761 403.5970 316.35 829.90 4107 -1800.9476 -2195.5482 394.6006 309.30 958.87 4108 -1801.3055 -2192.8178 391.5123 306.88 1081.40 4109 -1800.2523 -2192.9069 392.6547 307.77 1142.76 4110 -1803.3126 -2195.0264 391.7138 307.04 1121.70 4111 -1805.4909 -2197.9817 392.4909 307.65 1089.38 4112 -1804.2144 -2200.7565 396.5421 310.82 1060.86 4113 -1807.9953 -2202.4971 394.5018 309.22 978.44 4114 -1807.4510 -2202.6679 395.2169 309.78 950.87 4115 -1800.5568 -2201.1974 400.6407 314.03 967.47 4116 -1803.5241 -2198.3364 394.8123 309.47 911.08 4117 -1802.7980 -2195.0779 392.2800 307.48 930.85 4118 -1801.6282 -2192.6628 391.0345 306.50 939.93 4119 -1804.7164 -2191.7963 387.0799 303.41 905.69 4120 -1805.5190 -2192.5889 387.0699 303.40 886.37 4121 -1803.4688 -2194.5918 391.1230 306.57 862.93 4122 -1803.4007 -2196.7701 393.3694 308.34 808.84 4123 -1802.4518 -2197.8014 395.3497 309.89 780.16 4124 -1801.1193 -2196.6542 395.5349 310.03 780.07 4125 -1797.2392 -2193.1111 395.8719 310.30 832.93 4126 -1794.7459 -2187.8922 393.1463 308.16 894.08 4127 -1790.6643 -2182.4010 391.7367 307.06 977.71 4128 -1791.6604 -2178.1673 386.5069 302.96 999.69 4129 -1795.7361 -2176.4999 380.7638 298.45 974.11 4130 -1796.5226 -2178.1460 381.6234 299.13 922.77 4131 -1796.6827 -2182.9001 386.2174 302.73 804.39 4132 -1797.7495 -2189.5606 391.8111 307.11 635.49 4133 -1795.9832 -2196.3948 400.4116 313.86 478.23 4134 -1796.6296 -2201.7578 405.1282 317.55 313.29 4135 -1798.4172 -2204.6386 406.2214 318.41 192.71 4136 -1799.6291 -2205.0716 405.4424 317.80 132.73 4137 -1801.2853 -2203.8524 402.5671 315.54 114.13 4138 -1803.7285 -2202.0424 398.3139 312.21 123.62 4139 -1805.7135 -2200.5088 394.7953 309.45 156.27 4140 -1804.3896 -2199.5786 395.1890 309.76 218.04 4141 -1804.5518 -2198.9041 394.3523 309.11 265.13 4142 -1801.3401 -2197.8258 396.4857 310.78 355.63 4143 -1804.0821 -2195.9076 391.8255 307.12 413.08 4144 -1801.8716 -2193.4796 391.6080 306.95 540.36 4145 -1804.4029 -2191.4076 387.0048 303.35 616.71 4146 -1804.7385 -2190.5458 385.8073 302.41 705.98 4147 -1802.0164 -2191.2432 389.2268 305.09 778.99 4148 -1802.2006 -2193.0288 390.8282 306.34 792.33 4149 -1803.2173 -2194.9241 391.7068 307.03 793.98 4150 -1802.0553 -2195.9562 393.9009 308.75 812.26 4151 -1804.6978 -2195.4268 390.7290 306.27 804.61 4152 -1804.0643 -2193.2474 389.1831 305.05 845.85 4153 -1801.9552 -2189.9730 388.0178 304.14 890.64 4154 -1804.9182 -2186.5328 381.6146 299.12 885.92 4155 -1804.1877 -2184.0951 379.9074 297.78 899.08 4156 -1807.2334 -2183.4828 376.2494 294.92 830.64 4157 -1806.1419 -2184.9000 378.7580 296.88 757.06 4158 -1804.1410 -2187.9371 383.7961 300.83 632.19 4159 -1800.3392 -2191.7402 391.4010 306.79 488.59 4160 -1799.4614 -2195.4477 395.9863 310.39 309.73 4161 -1800.5897 -2198.5084 397.9187 311.90 136.19 4162 -1803.5995 -2200.7783 397.1789 311.32 -24.89 4163 -1803.7287 -2202.2747 398.5460 312.39 -135.48 4164 -1805.0703 -2202.9334 397.8631 311.86 -238.66 4165 -1808.8332 -2202.6638 393.8306 308.70 -325.07 4166 -1810.7726 -2201.6585 390.8858 306.39 -360.63 4167 -1808.4440 -2200.3415 391.8974 307.18 -347.39 4168 -1807.2765 -2199.0644 391.7879 307.10 -335.70 4169 -1807.5589 -2198.0460 390.4871 306.08 -309.29 4170 -1803.6780 -2197.4427 393.7646 308.64 -230.14 4171 -1805.5068 -2197.2202 391.7134 307.04 -191.70 4172 -1805.1492 -2197.2673 392.1181 307.35 -109.01 4173 -1803.8663 -2197.4378 393.5715 308.49 -24.48 4174 -1805.3629 -2197.4428 392.0799 307.32 36.93 4175 -1804.6834 -2197.0730 392.3896 307.57 118.92 4176 -1804.2534 -2196.2885 392.0351 307.29 181.98 4177 -1804.3148 -2195.2191 390.9044 306.40 228.43 4178 -1803.8907 -2194.1553 390.2646 305.90 260.35 4179 -1805.3089 -2193.3569 388.0480 304.16 254.56 4180 -1809.5999 -2192.9449 383.3450 300.48 214.53 4181 -1806.5683 -2192.9041 386.3357 302.82 222.26 4182 -1806.5596 -2192.8808 386.3212 302.81 177.30 4183 -1806.2569 -2192.3818 386.1249 302.66 155.42 4184 -1807.6240 -2191.2177 383.5937 300.67 139.45 4185 -1806.6431 -2189.5572 382.9142 300.14 166.32 4186 -1808.8632 -2187.6860 378.8228 296.93 178.96 4187 -1809.0247 -2185.8314 376.8068 295.35 227.63 4188 -1805.2782 -2184.0327 378.7545 296.88 299.66 4189 -1806.3239 -2182.0336 375.7097 294.49 325.36 4190 -1805.4049 -2179.6994 374.2946 293.38 381.32 4191 -1805.8943 -2177.2378 371.3436 291.07 416.72 4192 -1801.3252 -2175.1776 373.8524 293.04 482.12 4193 -1800.8232 -2174.1307 373.3075 292.61 483.38 4194 -1800.4263 -2174.6789 374.2526 293.35 473.90 4195 -1797.5695 -2177.1877 379.6182 297.56 453.87 4196 -1798.1539 -2181.3816 383.2277 300.39 377.06 4197 -1800.2973 -2186.3189 386.0216 302.58 291.41 4198 -1799.7184 -2190.8288 391.1104 306.56 239.43 4199 -1798.0675 -2193.9307 395.8631 310.29 210.41 4200 -1797.0670 -2195.1798 398.1128 312.05 204.49 4201 -1799.5243 -2194.8262 395.3019 309.85 203.95 4202 -1799.7282 -2193.6559 393.9277 308.77 248.60 4203 -1801.5582 -2192.5952 391.0370 306.51 277.25 4204 -1799.9063 -2192.5173 392.6110 307.74 327.16 4205 -1799.8625 -2194.0934 394.2309 309.01 332.42 4206 -1796.8579 -2197.5740 400.7161 314.09 333.98 4207 -1794.2585 -2202.5725 408.3140 320.05 290.25 4208 -1796.4425 -2207.9586 411.5161 322.56 195.29 4209 -1799.1939 -2212.2776 413.0837 323.79 121.28 4210 -1798.4408 -2214.2440 415.8031 325.92 108.61 4211 -1796.0946 -2212.9639 416.8693 326.76 149.95 4212 -1797.1927 -2208.2249 411.0322 322.18 226.06 4213 -1795.6778 -2200.7763 405.0985 317.53 388.69 4214 -1793.2701 -2191.8633 398.5933 312.43 581.01 4215 -1791.3136 -2182.7146 391.4009 306.79 775.62 4216 -1792.8306 -2174.4497 381.6191 299.12 935.95 4217 -1792.4034 -2168.2421 375.8387 294.59 1093.46 4218 -1793.0572 -2165.1571 372.0999 291.66 1191.58 4219 -1794.8281 -2165.9175 371.0894 290.87 1227.71 4220 -1791.9882 -2170.5578 378.5696 296.73 1236.83 4221 -1791.1931 -2178.1842 386.9910 303.34 1159.67 4222 -1790.1733 -2187.1575 396.9842 311.17 1054.01 4223 -1789.2786 -2195.5778 406.2993 318.47 935.13 4224 -1790.0288 -2201.4787 411.4500 322.51 824.58 4225 -1792.1328 -2203.4441 411.3112 322.40 760.95 4226 -1795.2473 -2201.4108 406.1635 318.36 760.44 4227 -1796.1348 -2196.8773 400.7425 314.11 830.46 4228 -1794.1396 -2192.1299 397.9903 311.96 930.14 4229 -1795.5827 -2189.0547 393.4720 308.42 979.03 4230 -1793.6766 -2188.4801 394.8036 309.46 1025.13 4231 -1797.2116 -2189.9768 392.7652 307.86 978.14 4232 -1797.6272 -2192.3796 394.7524 309.42 942.69 4233 -1799.2648 -2194.4684 395.2036 309.77 875.45 4234 -1792.3390 -2195.3273 402.9883 315.87 880.15 4235 -1792.1236 -2194.5229 402.3993 315.41 826.92 4236 -1792.4809 -2192.3064 399.8255 313.40 821.99 4237 -1796.2563 -2189.5842 393.3279 308.30 816.29 4238 -1796.0103 -2187.3349 391.3246 306.73 862.30 4239 -1795.3359 -2186.0755 390.7396 306.27 899.01 4240 -1795.2396 -2185.7009 390.4613 306.06 932.67 4241 -1795.4157 -2185.7466 390.3309 305.95 971.53 4242 -1792.2552 -2185.7515 393.4963 308.43 1042.37 4243 -1791.3143 -2185.5042 394.1898 308.98 1091.58 4244 -1792.4440 -2185.1685 392.7245 307.83 1133.95 4245 -1790.0575 -2185.1521 395.0946 309.69 1199.44 4246 -1794.8412 -2185.5949 390.7537 306.28 1190.01 4247 -1795.4017 -2186.3531 390.9514 306.44 1227.07 4248 -1795.1352 -2187.1725 392.0374 307.29 1248.01 4249 -1797.7283 -2187.7792 390.0509 305.73 1241.00 4250 -1797.3434 -2188.1830 390.8396 306.35 1259.86 Average Values for the Last 250 Out of 4250 Dynamics Steps Simulation Time 8.5000 Picosecond Total Energy -1807.2542 Kcal/mole (+/- 10.8238) Potential Energy -2197.7511 Kcal/mole (+/- 11.5812) Kinetic Energy 390.4969 Kcal/mole (+/- 11.2591) Temperature 306.08 Kelvin (+/- 8.83) Pressure 698.43 Atmosphere (+/- 534.83) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4250 Dynamics Steps Current Time 8.5000 Picosecond Current Potential -2188.1830 Kcal/mole Current Kinetic 390.8396 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 17 Coordinate File anion.017 MD Step E Total E Potential E Kinetic Temp Pres 4251 -1797.9664 -2188.4847 390.5183 306.10 1251.84 4252 -1798.6024 -2188.6097 390.0073 305.70 1237.89 4253 -1798.3656 -2188.3098 389.9443 305.65 1223.78 4254 -1798.7116 -2187.2104 388.4988 304.52 1201.97 4255 -1799.5152 -2185.0746 385.5594 302.21 1185.25 4256 -1795.6644 -2182.1677 386.5033 302.95 1210.45 4257 -1799.2755 -2179.3190 380.0434 297.89 1166.64 4258 -1802.4267 -2177.9890 375.5623 294.38 1134.52 4259 -1797.1152 -2179.6091 382.4939 299.81 1121.20 4260 -1794.7662 -2184.4757 389.7095 305.47 1008.98 4261 -1798.3936 -2191.4549 393.0612 308.09 828.21 4262 -1800.0480 -2198.7464 398.6984 312.51 673.81 4263 -1796.9104 -2204.8237 407.9133 319.74 564.85 4264 -1798.1071 -2208.8441 410.7369 321.95 442.54 4265 -1802.0310 -2210.8499 408.8189 320.44 351.39 4266 -1801.1746 -2211.6675 410.4929 321.76 327.26 4267 -1804.4699 -2212.1824 407.7125 319.58 267.02 4268 -1800.4595 -2212.9889 412.5293 323.35 272.91 4269 -1797.7976 -2214.1098 416.3122 326.32 240.23 4270 -1796.7133 -2214.8597 418.1465 327.76 205.72 4271 -1799.0165 -2214.3626 415.3462 325.56 170.08 4272 -1798.3717 -2212.1926 413.8209 324.37 192.02 4273 -1799.5301 -2208.7223 409.1922 320.74 210.31 4274 -1798.4466 -2205.0892 406.6426 318.74 255.11 4275 -1801.0780 -2202.7001 401.6222 314.80 252.04 4276 -1800.2859 -2202.7032 402.4173 315.43 258.41 4277 -1800.4835 -2205.4971 405.0136 317.46 214.78 4278 -1802.7400 -2210.5102 407.7702 319.62 136.45 4279 -1799.6385 -2216.4258 416.7873 326.69 96.75 4280 -1799.4276 -2221.4488 422.0212 330.79 36.01 4281 -1797.4514 -2223.7197 426.2683 334.12 44.32 4282 -1792.0511 -2222.0429 429.9918 337.04 136.86 4283 -1792.4044 -2216.1713 423.7669 332.16 249.64 4284 -1790.4852 -2207.2940 416.8088 326.71 458.96 4285 -1787.4691 -2197.6641 410.1950 321.52 695.56 4286 -1787.1948 -2189.7303 402.5355 315.52 897.98 4287 -1786.0088 -2185.3975 399.3887 313.05 1070.79 4288 -1785.3243 -2185.3307 400.0064 313.54 1172.96 4289 -1785.6862 -2188.8408 403.1546 316.01 1206.79 4290 -1782.3430 -2194.2903 411.9474 322.90 1223.39 4291 -1780.1487 -2199.6628 419.5141 328.83 1196.19 4292 -1783.1119 -2203.1546 420.0427 329.24 1138.78 4293 -1781.1052 -2203.9091 422.8039 331.41 1155.25 4294 -1782.3015 -2202.0776 419.7761 329.03 1160.41 4295 -1778.5597 -2198.6239 420.0641 329.26 1238.86 4296 -1778.3335 -2194.9118 416.5783 326.53 1292.38 4297 -1777.7774 -2192.1694 414.3920 324.81 1363.21 4298 -1782.7517 -2190.9286 408.1769 319.94 1383.37 4299 -1783.9173 -2190.7933 406.8760 318.92 1434.84 4300 -1786.7348 -2190.6127 403.8779 316.57 1454.93 4301 -1787.5178 -2189.1953 401.6775 314.85 1503.30 4302 -1788.2722 -2186.2551 397.9829 311.95 1562.05 4303 -1788.1928 -2182.7667 394.5739 309.28 1635.96 4304 -1786.7694 -2180.5879 393.8185 308.69 1703.84 4305 -1786.3405 -2181.5683 395.2279 309.79 1721.40 4306 -1786.4358 -2186.7101 400.2743 313.75 1682.93 4307 -1784.1630 -2195.5651 411.4021 322.47 1611.15 4308 -1784.7334 -2206.0442 421.3108 330.24 1488.51 4309 -1784.7206 -2214.9042 430.1836 337.19 1406.80 4310 -1785.4273 -2219.0425 433.6152 339.88 1395.29 4311 -1782.0649 -2216.7150 434.6501 340.69 1521.91 4312 -1785.8701 -2208.2356 422.3655 331.06 1687.38 4313 -1787.7314 -2196.0821 408.3508 320.08 1959.77 4314 -1792.3877 -2183.6728 391.2851 306.70 2217.48 4315 -1794.7718 -2173.9991 379.2272 297.25 2461.20 4316 -1795.5343 -2168.5049 372.9706 292.35 2638.98 4317 -1793.0459 -2166.9259 373.8801 293.06 2759.89 4318 -1794.1241 -2167.8288 373.7047 292.92 2783.36 4319 -1792.7730 -2169.6099 376.8369 295.38 2793.13 4320 -1795.5401 -2171.2207 375.6806 294.47 2734.81 4321 -1795.1652 -2172.4156 377.2503 295.70 2690.56 4322 -1792.7854 -2173.6139 380.8285 298.51 2626.27 4323 -1794.8916 -2175.3617 380.4701 298.22 2497.36 4324 -1794.0281 -2178.0670 384.0389 301.02 2378.75 4325 -1795.0732 -2181.5941 386.5209 302.97 2213.21 4326 -1796.1023 -2185.0621 388.9598 304.88 2049.51 4327 -1797.3532 -2187.3239 389.9706 305.67 1902.64 4328 -1795.7905 -2187.5526 391.7621 307.08 1814.81 4329 -1795.7782 -2185.6915 389.9133 305.63 1750.63 4330 -1796.2038 -2182.6051 386.4013 302.87 1724.81 4331 -1799.2717 -2179.7282 380.4566 298.21 1694.61 4332 -1798.5015 -2178.3606 379.8591 297.75 1691.91 4333 -1795.5712 -2178.9865 383.4153 300.53 1673.09 4334 -1791.3370 -2181.1076 389.7706 305.51 1644.79 4335 -1791.7378 -2183.6351 391.8973 307.18 1582.60 4336 -1790.4930 -2185.6165 395.1235 309.71 1562.83 4337 -1791.6617 -2186.8081 395.1465 309.73 1534.61 4338 -1789.1285 -2187.7382 398.6097 312.44 1544.11 4339 -1790.6329 -2189.2974 398.6645 312.49 1500.05 4340 -1792.4364 -2192.1323 399.6959 313.29 1443.69 4341 -1790.5664 -2196.3210 405.7546 318.04 1389.20 4342 -1789.9041 -2201.2159 411.3118 322.40 1300.60 4343 -1790.4715 -2205.7483 415.2769 325.51 1213.44 4344 -1793.8360 -2208.9634 415.1274 325.39 1133.39 4345 -1789.9100 -2210.2924 420.3824 329.51 1149.45 4346 -1789.7682 -2209.4021 419.6340 328.92 1154.77 4347 -1791.3472 -2206.1826 414.8354 325.16 1210.36 4348 -1792.3600 -2201.0379 408.6779 320.33 1321.64 4349 -1793.4296 -2194.7859 401.3563 314.60 1462.35 4350 -1794.2925 -2188.4942 394.2017 308.99 1614.31 4351 -1798.1201 -2183.2383 385.1181 301.87 1729.89 4352 -1794.8378 -2180.0321 385.1943 301.93 1867.97 4353 -1795.3147 -2179.5678 384.2531 301.19 1899.12 4354 -1796.0381 -2182.1464 386.1083 302.64 1877.95 4355 -1797.0285 -2187.4155 390.3870 306.00 1796.68 4356 -1799.6503 -2194.0786 394.4283 309.17 1667.11 4357 -1800.3770 -2200.1988 399.8218 313.39 1552.56 4358 -1803.8694 -2203.9065 400.0371 313.56 1442.81 4359 -1805.2956 -2204.1548 398.8592 312.64 1415.47 4360 -1809.0053 -2201.1670 392.1617 307.39 1426.17 4361 -1813.2382 -2196.1764 382.9382 300.16 1488.69 4362 -1811.3130 -2190.7563 379.4433 297.42 1618.23 4363 -1807.8936 -2185.8994 378.0058 296.29 1738.33 4364 -1810.4706 -2181.9380 371.4674 291.17 1804.49 4365 -1808.5183 -2179.1972 370.6789 290.55 1909.76 4366 -1806.7781 -2178.1095 371.3314 291.06 1972.34 4367 -1803.3197 -2178.9882 375.6685 294.46 2012.53 4368 -1803.7961 -2181.7377 377.9416 296.24 1979.64 4369 -1808.1840 -2185.8071 377.6231 295.99 1898.08 4370 -1807.4834 -2190.5072 383.0238 300.23 1839.11 4371 -1807.4875 -2195.1209 387.6335 303.84 1738.72 4372 -1806.6366 -2198.9523 392.3158 307.51 1639.13 4373 -1806.3760 -2201.6083 395.2324 309.80 1531.71 4374 -1806.1199 -2202.9825 396.8626 311.07 1428.65 4375 -1806.5514 -2203.1302 396.5788 310.85 1322.46 4376 -1802.9156 -2202.0910 399.1755 312.89 1250.49 4377 -1802.7777 -2199.7311 396.9534 311.14 1145.54 4378 -1802.2346 -2195.9345 393.6999 308.59 1069.91 4379 -1802.4222 -2190.8555 388.4333 304.47 1005.57 4380 -1801.8613 -2184.9988 383.1374 300.32 964.11 4381 -1802.6818 -2179.1685 376.4868 295.10 916.11 4382 -1801.6874 -2174.3521 372.6647 292.11 878.88 4383 -1799.3748 -2171.4680 372.0932 291.66 824.66 4384 -1800.8932 -2171.1068 370.2136 290.18 711.64 4385 -1802.2911 -2173.3721 371.0810 290.86 587.51 4386 -1806.7583 -2177.7181 370.9598 290.77 426.03 4387 -1808.7271 -2183.0596 374.3325 293.41 296.04 4388 -1809.7182 -2188.2009 378.4828 296.67 183.32 4389 -1809.5102 -2192.1565 382.6463 299.93 104.98 4390 -1807.7486 -2194.4678 386.7192 303.12 64.60 4391 -1808.3579 -2195.1682 386.8104 303.19 27.70 4392 -1807.8609 -2194.6450 386.7841 303.17 23.08 4393 -1808.2669 -2193.4317 385.1648 301.90 11.95 4394 -1805.2776 -2192.0583 386.7807 303.17 23.27 4395 -1806.7933 -2190.9453 384.1519 301.11 -19.91 4396 -1809.9968 -2190.4347 380.4380 298.20 -69.78 4397 -1808.6047 -2190.7701 382.1655 299.55 -91.94 4398 -1812.9909 -2191.8201 378.8292 296.94 -177.35 4399 -1811.8489 -2193.2339 381.3850 298.94 -198.57 4400 -1813.1712 -2194.6188 381.4476 298.99 -246.40 4401 -1813.1784 -2195.5756 382.3972 299.73 -261.35 4402 -1816.3707 -2195.8565 379.4858 297.45 -290.74 4403 -1817.8773 -2195.3723 377.4950 295.89 -289.05 4404 -1816.0531 -2194.2921 378.2390 296.48 -269.04 4405 -1814.5549 -2193.0219 378.4670 296.65 -266.74 4406 -1814.5501 -2192.1720 377.6219 295.99 -282.16 4407 -1814.5967 -2192.3139 377.7172 296.07 -303.72 4408 -1812.8103 -2193.6753 380.8649 298.53 -320.71 4409 -1816.4363 -2196.0302 379.5940 297.54 -384.18 4410 -1816.8557 -2198.9121 382.0564 299.47 -398.05 4411 -1814.7792 -2201.7944 387.0152 303.35 -389.10 4412 -1816.7909 -2204.0507 387.2598 303.55 -394.28 4413 -1819.0401 -2205.2514 386.2113 302.72 -360.77 4414 -1820.6309 -2205.3122 384.6814 301.53 -300.01 4415 -1816.4945 -2204.3733 387.8788 304.03 -185.59 4416 -1819.1393 -2202.6713 383.5320 300.62 -130.32 4417 -1817.3336 -2200.7027 383.3691 300.50 -16.89 4418 -1814.7728 -2199.0312 384.2584 301.19 77.71 4419 -1816.4050 -2197.9902 381.5851 299.10 125.70 4420 -1819.1628 -2197.7900 378.6271 296.78 162.97 4421 -1817.0360 -2198.4176 381.3815 298.94 218.69 4422 -1817.8648 -2199.3732 381.5084 299.04 219.09 4423 -1816.2348 -2199.8941 383.6593 300.72 241.84 4424 -1812.9767 -2199.4302 386.4535 302.91 268.00 4425 -1813.6876 -2197.8813 384.1937 301.14 261.97 4426 -1817.7191 -2195.7747 378.0556 296.33 241.30 4427 -1815.6598 -2193.9112 378.2514 296.49 256.16 4428 -1816.1171 -2192.5070 376.3899 295.03 202.67 4429 -1816.4339 -2191.0557 374.6218 293.64 141.14 4430 -1817.7810 -2188.7972 371.0161 290.81 67.91 4431 -1818.4970 -2185.1881 366.6911 287.42 13.78 4432 -1813.0794 -2180.2258 367.1464 287.78 20.38 4433 -1812.7076 -2174.3952 361.6876 283.50 -10.78 4434 -1815.8198 -2168.8977 353.0778 276.75 -35.38 4435 -1815.8107 -2165.3884 349.5777 274.01 -34.20 4436 -1816.6143 -2165.0960 348.4817 273.15 -79.12 4437 -1818.2193 -2168.3663 350.1470 274.46 -164.59 4438 -1820.1448 -2174.6944 354.5496 277.91 -283.40 4439 -1818.7731 -2183.0030 364.2299 285.49 -398.96 4440 -1815.5173 -2191.9178 376.4005 295.03 -515.04 4441 -1814.4979 -2199.8757 385.3779 302.07 -635.43 4442 -1815.6926 -2205.4478 389.7552 305.50 -726.47 4443 -1814.8379 -2207.7907 392.9528 308.01 -746.88 4444 -1810.4678 -2206.8001 396.3323 310.66 -700.79 4445 -1809.0325 -2203.0078 393.9753 308.81 -643.49 4446 -1809.4102 -2197.6463 388.2361 304.31 -553.82 4447 -1813.4658 -2192.4602 378.9943 297.07 -467.14 4448 -1810.3228 -2189.1781 378.8553 296.96 -324.23 4449 -1808.9573 -2188.6193 379.6620 297.59 -246.40 4450 -1808.4693 -2190.3728 381.9035 299.35 -195.36 4451 -1810.2328 -2193.0420 382.8092 300.06 -169.97 4452 -1809.9252 -2194.8696 384.9444 301.73 -111.41 4453 -1808.1129 -2194.5177 386.4048 302.88 -17.69 4454 -1809.2249 -2191.6358 382.4109 299.75 91.57 4455 -1806.7514 -2187.1992 380.4478 298.21 269.08 4456 -1805.8863 -2182.9004 377.0142 295.52 431.29 4457 -1803.9603 -2180.2594 376.2992 294.95 592.07 4458 -1804.7117 -2179.9359 375.2243 294.11 698.53 4459 -1803.0482 -2181.6405 378.5923 296.75 795.17 4460 -1800.6450 -2184.4171 383.7721 300.81 856.24 4461 -1800.6082 -2187.0281 386.4199 302.89 876.63 4462 -1799.7358 -2188.5527 388.8169 304.77 900.57 4463 -1803.1591 -2188.7520 385.5929 302.24 885.06 4464 -1804.9163 -2188.0960 383.1797 300.35 887.52 4465 -1803.8160 -2187.3896 383.5736 300.66 887.28 4466 -1802.3104 -2187.1648 384.8544 301.66 858.48 4467 -1803.3364 -2187.5219 384.1855 301.14 791.51 4468 -1802.9096 -2188.3563 385.4467 302.13 730.22 4469 -1806.7756 -2189.4925 382.7169 299.99 621.42 4470 -1804.7748 -2190.7123 385.9375 302.51 559.24 4471 -1807.0740 -2191.6467 384.5726 301.44 438.24 4472 -1807.5424 -2191.9569 384.4145 301.32 346.40 4473 -1808.3178 -2191.8183 383.5005 300.60 249.77 4474 -1809.3085 -2191.9702 382.6617 299.94 152.40 4475 -1809.1897 -2193.4770 384.2874 301.22 53.90 4476 -1809.8615 -2197.1083 387.2468 303.54 -71.55 4477 -1809.0003 -2202.8411 393.8408 308.70 -201.09 4478 -1811.6527 -2209.6990 398.0463 312.00 -368.05 4479 -1813.3437 -2215.9778 402.6341 315.60 -499.77 4480 -1813.3095 -2219.9633 406.6538 318.75 -580.92 4481 -1813.9503 -2220.5514 406.6010 318.71 -611.03 4482 -1812.0893 -2217.7775 405.6882 317.99 -556.40 4483 -1816.0990 -2212.7068 396.6078 310.87 -501.57 4484 -1812.5049 -2207.0421 394.5372 309.25 -344.52 4485 -1813.6719 -2202.1975 388.5256 304.54 -243.47 4486 -1813.6452 -2199.0698 385.4246 302.11 -125.80 4487 -1812.4323 -2198.0185 385.5861 302.23 -20.49 4488 -1807.8219 -2198.8301 391.0081 306.48 86.27 4489 -1807.6102 -2200.6755 393.0653 308.10 136.11 4490 -1807.6789 -2202.3203 394.6414 309.33 194.25 4491 -1809.7101 -2202.6648 392.9547 308.01 244.15 4492 -1809.8649 -2201.2885 391.4235 306.81 326.11 4493 -1807.9406 -2198.6991 390.7585 306.29 426.47 4494 -1808.7643 -2195.9449 387.1806 303.48 502.13 4495 -1807.8422 -2194.1065 386.2644 302.77 591.85 4496 -1806.8283 -2193.6691 386.8408 303.22 664.47 4497 -1805.0719 -2194.2095 389.1376 305.02 735.65 4498 -1805.6226 -2194.6278 389.0051 304.91 792.87 4499 -1805.6151 -2193.8071 388.1919 304.28 877.64 4500 -1803.8558 -2191.3324 387.4766 303.72 992.37 Average Values for the Last 250 Out of 4500 Dynamics Steps Simulation Time 9.0000 Picosecond Total Energy -1802.7006 Kcal/mole (+/- 10.2202) Potential Energy -2193.4122 Kcal/mole (+/- 11.9121) Kinetic Energy 390.7115 Kcal/mole (+/- 15.3891) Temperature 306.25 Kelvin (+/- 12.06) Pressure 743.19 Atmosphere (+/- 846.76) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4500 Dynamics Steps Current Time 9.0000 Picosecond Current Potential -2191.3324 Kcal/mole Current Kinetic 387.4766 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 18 Coordinate File anion.018 MD Step E Total E Potential E Kinetic Temp Pres 4501 -1808.2404 -2187.7984 379.5580 297.51 1067.50 4502 -1807.6697 -2184.8135 377.1438 295.62 1186.20 4503 -1810.4236 -2184.0190 373.5954 292.84 1225.57 4504 -1809.5064 -2186.1640 376.6576 295.24 1249.21 4505 -1813.6832 -2190.6825 376.9993 295.50 1174.03 4506 -1815.9731 -2195.9972 380.0241 297.87 1102.84 4507 -1815.9131 -2200.4493 384.5362 301.41 1038.76 4508 -1816.4071 -2202.8254 386.4183 302.89 978.55 4509 -1818.1624 -2202.7553 384.5929 301.46 936.44 4510 -1820.6844 -2200.7470 380.0626 297.90 913.37 4511 -1823.4194 -2197.8282 374.4088 293.47 897.66 4512 -1819.2337 -2195.1142 375.8806 294.63 922.98 4513 -1820.7451 -2193.3569 372.6118 292.06 864.36 4514 -1823.1039 -2193.0667 369.9629 289.99 798.01 4515 -1827.0361 -2194.5715 367.5354 288.09 699.50 4516 -1827.6130 -2197.8075 370.1945 290.17 609.82 4517 -1827.9882 -2202.2176 374.2294 293.33 497.71 4518 -1830.6971 -2206.8628 376.1656 294.85 370.39 4519 -1832.8551 -2210.8923 378.0372 296.32 271.77 4520 -1833.3670 -2213.8649 380.4979 298.25 206.72 4521 -1837.6869 -2215.7282 378.0413 296.32 133.86 4522 -1841.2219 -2216.7858 375.5639 294.38 99.52 4523 -1842.1395 -2217.5013 375.3617 294.22 90.05 4524 -1845.4515 -2218.1294 372.6778 292.12 58.12 4525 -1845.1942 -2218.7219 373.5277 292.78 63.14 4526 -1844.5252 -2219.1533 374.6281 293.65 64.18 4527 -1844.0891 -2219.1302 375.0411 293.97 72.97 4528 -1845.5888 -2218.3896 372.8008 292.21 82.76 4529 -1846.0979 -2216.8510 370.7531 290.61 119.90 4530 -1845.3899 -2214.6389 369.2490 289.43 169.79 4531 -1845.4001 -2212.0301 366.6300 287.38 208.80 4532 -1850.5544 -2209.4499 358.8955 281.31 201.67 4533 -1844.8696 -2207.4808 362.6112 284.23 268.15 4534 -1845.6675 -2206.4025 360.7349 282.76 228.54 4535 -1850.4854 -2206.3355 355.8501 278.93 169.14 4536 -1848.5112 -2207.5501 359.0389 281.43 161.65 4537 -1848.2890 -2210.0123 361.7233 283.53 112.23 4538 -1850.6416 -2213.1011 362.4594 284.11 57.62 4539 -1850.1338 -2215.8663 365.7325 286.67 55.35 4540 -1849.2448 -2217.3121 368.0672 288.50 85.09 4541 -1851.8845 -2216.7774 364.8929 286.01 136.03 4542 -1850.2224 -2214.3714 364.1490 285.43 271.75 4543 -1847.8479 -2210.7560 362.9080 284.46 423.28 4544 -1849.1532 -2206.7820 357.6288 280.32 555.47 4545 -1847.6733 -2203.3873 355.7140 278.82 712.79 4546 -1848.4043 -2201.2570 352.8527 276.58 822.48 4547 -1847.5476 -2200.8072 353.2596 276.90 918.40 4548 -1846.1026 -2202.2314 356.1289 279.14 970.31 4549 -1846.9198 -2205.3941 358.4743 280.98 955.77 4550 -1848.2535 -2209.7870 361.5334 283.38 900.47 4551 -1846.7922 -2214.5596 367.7674 288.27 834.52 4552 -1845.9866 -2218.6111 372.6245 292.07 742.76 4553 -1846.4103 -2220.9493 374.5391 293.58 657.93 4554 -1847.0327 -2221.2241 374.1914 293.30 603.61 4555 -1847.0471 -2219.8663 372.8191 292.23 582.82 4556 -1848.4160 -2217.8115 369.3955 289.54 568.81 4557 -1850.4504 -2216.1038 365.6534 286.61 559.62 4558 -1849.7035 -2215.4766 365.7731 286.70 566.58 4559 -1848.9821 -2215.9518 366.9697 287.64 557.58 4560 -1846.9760 -2216.8108 369.8347 289.89 565.28 4561 -1843.2379 -2216.9482 373.7103 292.93 609.40 4562 -1842.5330 -2215.3792 372.8462 292.25 671.76 4563 -1842.6523 -2211.8757 369.2234 289.41 789.63 4564 -1840.6298 -2207.1903 366.5605 287.32 963.62 4565 -1839.1796 -2202.5900 363.4104 284.85 1139.30 4566 -1837.5937 -2199.2968 361.7031 283.51 1304.90 4567 -1840.9719 -2197.9670 356.9951 279.82 1401.76 4568 -1841.9643 -2198.5723 356.6080 279.52 1490.52 4569 -1841.1366 -2200.5286 359.3920 281.70 1544.04 4570 -1839.7741 -2203.0195 363.2454 284.72 1565.92 4571 -1837.7692 -2205.4744 367.7051 288.22 1572.17 4572 -1838.0997 -2207.7510 369.6513 289.74 1546.98 4573 -1836.6806 -2210.0053 373.3246 292.62 1532.56 4574 -1836.0610 -2212.3461 376.2851 294.94 1499.11 4575 -1833.0411 -2214.5792 381.5381 299.06 1485.24 4576 -1834.5070 -2216.2415 381.7345 299.22 1438.37 4577 -1833.7403 -2216.8923 383.1520 300.33 1436.72 4578 -1833.9111 -2216.4600 382.5490 299.85 1428.73 4579 -1834.4926 -2215.3443 380.8518 298.52 1418.70 4580 -1832.0855 -2214.3776 382.2921 299.65 1412.58 4581 -1831.3779 -2214.2694 382.8914 300.12 1352.11 4582 -1831.6964 -2215.1847 383.4883 300.59 1257.22 4583 -1833.8165 -2216.6561 382.8396 300.08 1129.87 4584 -1832.8670 -2217.7859 384.9189 301.71 1025.68 4585 -1833.4370 -2217.6145 384.1776 301.13 913.77 4586 -1835.5918 -2215.5530 379.9612 297.83 825.16 4587 -1837.3287 -2211.7957 374.4670 293.52 776.62 4588 -1834.9390 -2207.3475 372.4085 291.91 774.69 4589 -1835.5074 -2203.6697 368.1623 288.58 735.20 4590 -1833.7068 -2202.2710 368.5642 288.89 699.54 4591 -1830.3773 -2204.0186 373.6412 292.87 628.00 4592 -1829.4085 -2208.6709 379.2624 297.28 497.87 4593 -1827.7593 -2214.9282 387.1690 303.48 362.15 4594 -1830.2848 -2220.7650 390.4802 306.07 203.68 4595 -1831.2797 -2224.0697 392.7900 307.88 112.75 4596 -1835.1437 -2223.5912 388.4476 304.48 55.15 4597 -1834.7594 -2219.5029 384.7434 301.57 93.77 4598 -1838.1997 -2213.2264 375.0267 293.96 120.54 4599 -1838.4411 -2206.8696 368.4286 288.79 180.87 4600 -1838.6645 -2202.3240 363.6595 285.05 195.80 4601 -1837.5331 -2200.6083 363.0751 284.59 169.12 4602 -1835.1218 -2201.6399 366.5181 287.29 95.82 4603 -1832.4998 -2204.4232 371.9235 291.53 -18.18 4604 -1832.5568 -2207.5651 375.0083 293.94 -166.08 4605 -1832.0180 -2209.8945 377.8765 296.19 -290.62 4606 -1832.9150 -2210.8901 377.9751 296.27 -402.80 4607 -1830.6018 -2210.7662 380.1644 297.98 -456.77 4608 -1828.5169 -2210.1647 381.6478 299.15 -498.37 4609 -1829.3278 -2209.6885 380.3607 298.14 -541.18 4610 -1831.3450 -2209.7106 378.3656 296.57 -567.95 4611 -1831.5355 -2210.2157 378.6802 296.82 -564.08 4612 -1830.8225 -2210.7094 379.8869 297.77 -541.58 4613 -1832.0481 -2210.4500 378.4019 296.60 -506.08 4614 -1831.3551 -2208.9742 377.6191 295.99 -415.05 4615 -1828.2015 -2206.3401 378.1386 296.40 -284.29 4616 -1827.6231 -2203.0201 375.3970 294.25 -164.47 4617 -1826.2108 -2199.8330 373.6223 292.86 -30.36 4618 -1825.0803 -2197.5602 372.4798 291.96 81.97 4619 -1822.5135 -2196.5284 374.0149 293.16 180.18 4620 -1821.2160 -2196.4649 375.2489 294.13 242.49 4621 -1821.0646 -2196.7380 375.6734 294.46 289.14 4622 -1823.6065 -2196.8373 373.2307 292.55 316.50 4623 -1824.8390 -2196.7569 371.9178 291.52 356.64 4624 -1826.3338 -2196.9046 370.5709 290.46 373.55 4625 -1825.9041 -2197.6627 371.7586 291.40 378.16 4626 -1826.7521 -2199.0510 372.2990 291.82 338.25 4627 -1829.7015 -2200.7627 371.0613 290.85 267.66 4628 -1826.6349 -2202.5209 375.8860 294.63 235.71 4629 -1826.2820 -2204.0724 377.7903 296.12 159.70 4630 -1826.5472 -2205.0419 378.4947 296.68 94.97 4631 -1828.6862 -2204.8940 376.2078 294.88 34.93 4632 -1829.9236 -2202.9619 373.0383 292.40 15.47 4633 -1828.9638 -2198.9510 369.9872 290.01 45.99 4634 -1830.7717 -2193.4308 362.6591 284.26 84.55 4635 -1831.2000 -2187.9733 356.7733 279.65 155.88 4636 -1833.9894 -2184.4704 350.4810 274.72 188.16 4637 -1833.6873 -2184.4526 350.7653 274.94 204.78 4638 -1836.1424 -2188.5329 352.3905 276.21 131.38 4639 -1837.7373 -2196.2157 358.4784 280.99 15.58 4640 -1835.7581 -2206.1083 370.3502 290.29 -115.90 4641 -1838.2632 -2216.1716 377.9085 296.22 -298.75 4642 -1837.3210 -2224.2472 386.9262 303.28 -412.23 4643 -1841.0148 -2228.8382 387.8234 303.99 -514.01 4644 -1839.4602 -2229.3316 389.8714 305.59 -489.05 4645 -1837.5554 -2226.0421 388.4867 304.51 -410.66 4646 -1834.0241 -2219.7712 385.7471 302.36 -263.22 4647 -1834.1778 -2211.6825 377.5047 295.90 -107.15 4648 -1834.4077 -2203.3348 368.9271 289.18 77.23 4649 -1832.5796 -2196.3980 363.8184 285.17 261.46 4650 -1831.3569 -2192.1880 360.8312 282.83 391.46 4651 -1828.6151 -2191.4216 362.8065 284.38 472.22 4652 -1827.2559 -2194.0433 366.7873 287.50 469.28 4653 -1829.1844 -2199.2400 370.0555 290.06 385.37 4654 -1827.6115 -2205.6877 378.0762 296.35 292.97 4655 -1825.2336 -2211.8544 386.6208 303.05 172.79 4656 -1823.8787 -2216.3080 392.4293 307.60 45.49 4657 -1821.2108 -2218.3114 397.1005 311.26 -47.68 4658 -1820.1597 -2218.0571 397.8974 311.88 -127.59 4659 -1817.5476 -2216.5138 398.9662 312.72 -163.85 4660 -1818.9194 -2214.9706 396.0512 310.44 -217.74 4661 -1818.0850 -2214.5321 396.4470 310.75 -236.90 4662 -1818.5467 -2215.6031 397.0563 311.23 -272.75 4663 -1821.8080 -2217.6928 395.8848 310.31 -320.34 4664 -1824.8970 -2219.7945 394.8976 309.53 -341.89 4665 -1826.6040 -2220.8674 394.2634 309.04 -327.73 4666 -1828.8804 -2220.1940 391.3136 306.72 -288.33 4667 -1828.1062 -2217.7070 389.6008 305.38 -189.98 4668 -1828.0094 -2214.0021 385.9926 302.55 -77.91 4669 -1828.2978 -2210.1533 381.8555 299.31 49.34 4670 -1828.6625 -2207.4013 378.7388 296.87 173.25 4671 -1829.2626 -2206.7499 377.4873 295.89 274.09 4672 -1827.8016 -2208.6849 380.8833 298.55 355.62 4673 -1826.6907 -2213.0160 386.3253 302.81 389.91 4674 -1823.4322 -2218.9369 395.5048 310.01 408.82 4675 -1823.0858 -2225.2380 402.1521 315.22 381.47 4676 -1821.3995 -2230.5504 409.1509 320.71 374.31 4677 -1818.5644 -2233.7506 415.1862 325.44 389.56 4678 -1811.7459 -2234.1404 422.3946 331.09 461.10 4679 -1810.1451 -2231.5559 421.4108 330.31 521.60 4680 -1804.6842 -2226.5252 421.8410 330.65 669.15 4681 -1806.3289 -2220.0283 413.6995 324.27 783.71 4682 -1804.6115 -2213.3610 408.7495 320.39 962.20 4683 -1803.6607 -2207.6573 403.9966 316.67 1118.74 4684 -1803.0719 -2203.5952 400.5233 313.94 1254.31 4685 -1802.4482 -2201.3497 398.9015 312.67 1361.54 4686 -1801.5495 -2200.6678 399.1184 312.84 1442.16 4687 -1802.3168 -2201.0159 398.6991 312.51 1488.38 4688 -1804.1028 -2201.7432 397.6404 311.68 1521.08 4689 -1806.4334 -2202.2206 395.7873 310.23 1551.45 4690 -1807.9057 -2201.9407 394.0350 308.86 1598.01 4691 -1806.7279 -2200.5993 393.8714 308.73 1678.01 4692 -1806.8510 -2198.1143 391.2632 306.68 1762.77 4693 -1804.8086 -2194.7320 389.9233 305.63 1889.67 4694 -1806.2260 -2190.9447 384.7187 301.55 1998.86 4695 -1805.5050 -2187.4585 381.9535 299.39 2136.07 4696 -1804.5276 -2185.0653 380.5377 298.28 2248.85 4697 -1802.2289 -2184.5090 382.2800 299.64 2329.65 4698 -1800.5839 -2186.2566 385.6727 302.30 2343.47 4699 -1802.5467 -2190.2099 387.6632 303.86 2270.34 4700 -1805.8815 -2195.6992 389.8177 305.55 2144.22 4701 -1805.6832 -2201.7238 396.0406 310.43 2008.37 4702 -1803.1520 -2207.1505 403.9985 316.67 1857.74 4703 -1805.7240 -2210.8692 405.1452 317.57 1666.19 4704 -1805.9339 -2212.1896 406.2557 318.44 1532.96 4705 -1807.1161 -2211.0408 403.9247 316.61 1417.83 4706 -1807.4690 -2207.8888 400.4199 313.86 1349.21 4707 -1808.7772 -2203.6829 394.9057 309.54 1301.63 4708 -1808.6891 -2199.5847 390.8956 306.40 1286.10 4709 -1807.6948 -2196.6028 388.9080 304.84 1277.63 4710 -1805.8435 -2195.3378 389.4944 305.30 1265.61 4711 -1806.5961 -2195.9030 389.3069 305.15 1217.19 4712 -1806.5379 -2198.0130 391.4751 306.85 1166.66 4713 -1807.8653 -2201.0828 393.2175 308.22 1090.84 4714 -1808.5320 -2204.3512 395.8193 310.26 1024.53 4715 -1812.9638 -2207.1389 394.1751 308.97 944.09 4716 -1816.8159 -2209.1902 392.3743 307.56 904.86 4717 -1815.3155 -2210.8238 395.5083 310.01 921.15 4718 -1815.4381 -2212.4179 396.9798 311.17 916.36 4719 -1819.2954 -2214.0799 394.7846 309.44 892.93 4720 -1822.8687 -2215.8001 392.9314 307.99 879.73 4721 -1824.1756 -2217.5456 393.3700 308.34 870.60 4722 -1821.2501 -2219.2238 397.9737 311.94 870.48 4723 -1820.1671 -2220.6190 400.4518 313.89 833.86 4724 -1821.5607 -2221.5017 399.9410 313.49 784.49 4725 -1820.9139 -2221.8945 400.9807 314.30 762.81 4726 -1819.2648 -2222.0707 402.8058 315.73 747.80 4727 -1819.0885 -2222.3607 403.2722 316.10 722.51 4728 -1821.7644 -2222.9266 401.1622 314.44 684.38 4729 -1821.4207 -2223.6527 402.2320 315.28 682.63 4730 -1820.3066 -2224.1449 403.8383 316.54 685.60 4731 -1820.6405 -2223.9059 403.2654 316.09 690.29 4732 -1819.0098 -2222.6741 403.6643 316.40 730.68 4733 -1818.6788 -2220.5010 401.8223 314.96 770.69 4734 -1818.8086 -2217.7567 398.9481 312.71 821.95 4735 -1818.4907 -2215.0658 396.5752 310.85 877.04 4736 -1817.1157 -2213.0419 395.9262 310.34 927.24 4737 -1820.4073 -2212.0039 391.5966 306.95 924.87 4738 -1819.9939 -2211.9521 391.9583 307.23 948.38 4739 -1818.9560 -2212.5185 393.5625 308.49 951.74 4740 -1818.3936 -2213.0529 394.6593 309.35 946.15 4741 -1822.4538 -2212.9686 390.5148 306.10 913.74 4742 -1820.3597 -2212.0232 391.6634 307.00 949.41 4743 -1817.6163 -2210.1895 392.5733 307.71 979.25 4744 -1819.2741 -2207.6013 388.3272 304.38 985.48 4745 -1817.4709 -2204.9141 387.4432 303.69 1033.54 4746 -1817.9321 -2203.1605 385.2284 301.95 1041.00 4747 -1820.1257 -2203.4347 383.3090 300.45 1011.70 4748 -1820.2731 -2206.3783 386.1052 302.64 957.43 4749 -1822.4427 -2211.5534 389.1107 305.00 842.03 4750 -1823.7340 -2217.4454 393.7114 308.60 727.64 Average Values for the Last 250 Out of 4750 Dynamics Steps Simulation Time 9.5000 Picosecond Total Energy -1827.3645 Kcal/mole (+/- 13.2609) Potential Energy -2208.5828 Kcal/mole (+/- 10.2955) Kinetic Energy 381.2182 Kcal/mole (+/- 14.3649) Temperature 298.81 Kelvin (+/- 11.26) Pressure 623.58 Atmosphere (+/- 634.46) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4750 Dynamics Steps Current Time 9.5000 Picosecond Current Potential -2217.4454 Kcal/mole Current Kinetic 393.7114 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 19 Coordinate File anion.019 MD Step E Total E Potential E Kinetic Temp Pres 4751 -1818.1987 -2222.2331 404.0344 316.69 683.04 4752 -1818.2221 -2224.4790 406.2569 318.44 628.04 4753 -1817.9949 -2223.6502 405.6553 317.97 662.95 4754 -1819.4929 -2220.2243 400.7314 314.11 746.18 4755 -1818.2966 -2215.1828 396.8862 311.09 899.08 4756 -1821.6865 -2209.5601 387.8736 304.03 1033.18 4757 -1822.6258 -2204.2729 381.6472 299.15 1205.13 4758 -1825.6276 -2199.7556 374.1280 293.25 1341.82 4759 -1827.7828 -2195.9201 368.1373 288.56 1473.44 4760 -1827.1962 -2192.4730 365.2768 286.32 1602.77 4761 -1827.9164 -2189.3664 361.4500 283.32 1693.77 4762 -1826.1679 -2187.1938 361.0259 282.98 1779.47 4763 -1825.4049 -2186.8783 361.4734 283.33 1808.36 4764 -1826.2410 -2189.0021 362.7612 284.34 1779.42 4765 -1824.4249 -2193.3747 368.9498 289.19 1727.66 4766 -1824.9579 -2198.9970 374.0391 293.18 1618.42 4767 -1827.0783 -2204.5170 377.4387 295.85 1497.79 4768 -1825.6917 -2208.9428 383.2510 300.40 1418.83 4769 -1822.2834 -2211.8094 389.5260 305.32 1364.75 4770 -1825.0909 -2212.9970 387.9062 304.05 1287.73 4771 -1828.1198 -2212.7697 384.6499 301.50 1259.97 4772 -1827.2035 -2211.6673 384.4638 301.35 1285.42 4773 -1830.2495 -2210.1234 379.8739 297.76 1288.08 4774 -1830.0382 -2208.5215 378.4832 296.67 1339.68 4775 -1830.8649 -2207.1632 376.2983 294.95 1376.81 4776 -1828.8248 -2206.2587 377.4339 295.84 1434.55 4777 -1825.6704 -2205.9936 380.3231 298.11 1482.44 4778 -1825.6301 -2206.5113 380.8812 298.55 1494.86 4779 -1827.5783 -2207.9823 380.4041 298.17 1492.88 4780 -1827.4492 -2210.5780 383.1289 300.31 1498.14 4781 -1829.0730 -2214.2980 385.2250 301.95 1466.83 4782 -1831.7421 -2218.8892 387.1471 303.46 1416.78 4783 -1831.3043 -2223.8798 392.5755 307.71 1377.73 4784 -1829.1449 -2228.4838 399.3389 313.01 1333.29 4785 -1831.0997 -2231.6168 400.5171 313.94 1263.09 4786 -1834.8605 -2232.3505 397.4900 311.57 1221.70 4787 -1831.6736 -2230.4498 398.7762 312.57 1273.33 4788 -1831.7492 -2226.3147 394.5656 309.27 1313.81 4789 -1827.6298 -2221.0158 393.3860 308.35 1422.89 4790 -1833.3635 -2215.9290 382.5655 299.87 1456.06 4791 -1831.6735 -2212.5615 380.8880 298.55 1559.91 4792 -1834.1935 -2211.8937 377.7002 296.05 1570.37 4793 -1832.0665 -2214.1573 382.0908 299.49 1577.58 4794 -1831.6764 -2218.8131 387.1367 303.45 1504.77 4795 -1830.9798 -2224.5504 393.5706 308.49 1401.02 4796 -1832.2447 -2229.7001 397.4554 311.54 1266.35 4797 -1830.4994 -2232.7428 402.2434 315.29 1171.78 4798 -1831.3931 -2232.9416 401.5486 314.75 1078.86 4799 -1833.5047 -2230.7648 397.2601 311.38 1021.52 4800 -1833.3706 -2227.8515 394.4809 309.21 1008.28 4801 -1831.9899 -2226.1141 394.1242 308.93 1000.91 4802 -1832.6368 -2226.8107 394.1740 308.97 964.81 4803 -1833.1140 -2230.0807 396.9667 311.15 922.70 4804 -1837.2353 -2234.9486 397.7133 311.74 847.85 4805 -1838.8981 -2239.8032 400.9052 314.24 811.91 4806 -1839.6482 -2243.1316 403.4834 316.26 798.44 4807 -1843.3972 -2244.0120 400.6149 314.01 793.62 4808 -1844.2198 -2242.5783 398.3585 312.25 848.33 4809 -1845.7189 -2239.8257 394.1068 308.91 900.14 4810 -1848.6336 -2237.0569 388.4233 304.46 936.16 4811 -1849.3599 -2235.3833 386.0234 302.58 967.98 4812 -1850.4354 -2235.2300 384.7946 301.61 960.14 4813 -1853.7840 -2236.2948 382.5108 299.82 915.21 4814 -1854.4361 -2237.9201 383.4839 300.59 889.10 4815 -1854.2928 -2239.3329 385.0401 301.81 864.07 4816 -1856.8965 -2239.7695 382.8730 300.11 832.13 4817 -1856.6386 -2238.8434 382.2048 299.58 849.45 4818 -1854.5226 -2236.7111 382.1885 299.57 884.77 4819 -1856.8325 -2233.9937 377.1611 295.63 886.73 4820 -1856.1101 -2231.7348 375.6247 294.43 915.32 4821 -1854.0287 -2230.8541 376.8254 295.37 920.62 4822 -1855.0001 -2231.6885 376.6884 295.26 876.29 4823 -1857.8620 -2234.1299 376.2679 294.93 812.54 4824 -1858.9609 -2237.9348 378.9738 297.05 762.33 4825 -1859.2133 -2242.7544 383.5411 300.63 719.92 4826 -1857.2951 -2248.0001 390.7051 306.25 711.76 4827 -1856.3659 -2252.8319 396.4660 310.76 725.82 4828 -1852.9796 -2256.2910 403.3114 316.13 808.11 4829 -1850.9061 -2257.5573 406.6512 318.75 925.33 4830 -1850.7192 -2256.2396 405.5204 317.86 1080.65 4831 -1855.1858 -2252.7354 397.5497 311.61 1240.12 4832 -1857.0681 -2248.2322 391.1641 306.61 1438.48 4833 -1858.1156 -2244.1282 386.0126 302.57 1611.89 4834 -1858.6222 -2241.4715 382.8493 300.09 1745.70 4835 -1860.5464 -2240.7109 380.1646 297.98 1821.22 4836 -1860.1924 -2241.7633 381.5709 299.09 1874.60 4837 -1860.9847 -2244.2114 383.2267 300.39 1877.15 4838 -1861.2817 -2247.4793 386.1975 302.71 1859.62 4839 -1861.7007 -2250.9121 389.2114 305.08 1820.52 4840 -1865.6825 -2253.7589 388.0765 304.19 1748.55 4841 -1865.6091 -2255.3873 389.7782 305.52 1724.90 4842 -1864.9804 -2255.4168 390.4364 306.04 1713.74 4843 -1865.2006 -2253.7881 388.5874 304.59 1729.15 4844 -1866.5959 -2250.9777 384.3817 301.29 1776.60 4845 -1869.1568 -2247.8840 378.7272 296.86 1848.34 4846 -1873.0193 -2245.5071 372.4878 291.97 1926.68 4847 -1869.5346 -2244.5962 375.0616 293.98 2054.90 4848 -1868.5195 -2245.1958 376.6764 295.25 2125.21 4849 -1870.4945 -2246.6488 376.1543 294.84 2168.77 4850 -1871.2863 -2247.9986 376.7123 295.28 2226.20 4851 -1873.4847 -2248.2385 374.7538 293.74 2275.98 4852 -1871.4078 -2246.6598 375.2520 294.13 2375.52 4853 -1870.9279 -2243.1157 372.1878 291.73 2465.67 4854 -1871.4271 -2238.2095 366.7824 287.50 2564.43 4855 -1872.1534 -2233.2669 361.1135 283.05 2658.68 4856 -1868.8765 -2229.8000 360.9235 282.90 2753.76 4857 -1866.5564 -2228.6901 362.1338 283.85 2784.10 4858 -1868.4259 -2229.7466 361.3207 283.21 2743.29 4859 -1870.3465 -2231.8607 361.5142 283.37 2686.74 4860 -1872.6473 -2233.5064 360.8591 282.85 2620.65 4861 -1870.7109 -2233.4422 362.7313 284.32 2601.45 4862 -1866.5681 -2231.2801 364.7120 285.87 2607.77 4863 -1866.0911 -2227.5676 361.4766 283.34 2600.32 4864 -1863.9202 -2223.6138 359.6937 281.94 2621.07 4865 -1868.0111 -2220.7304 352.7193 276.47 2573.24 4866 -1869.3396 -2219.7728 350.4332 274.68 2535.53 4867 -1870.2045 -2220.8640 350.6595 274.86 2455.64 4868 -1868.4112 -2223.4829 355.0717 278.32 2364.35 4869 -1866.6703 -2226.8984 360.2281 282.36 2245.60 4870 -1864.5716 -2230.5198 365.9483 286.84 2123.99 4871 -1866.2576 -2234.0456 367.7880 288.28 1974.91 4872 -1866.4124 -2237.3490 370.9367 290.75 1853.69 4873 -1869.7817 -2240.2568 370.4752 290.39 1709.54 4874 -1870.4944 -2242.4207 371.9262 291.53 1606.79 4875 -1870.2357 -2243.4895 373.2537 292.57 1519.71 4876 -1869.2843 -2243.2674 373.9831 293.14 1457.40 4877 -1867.2102 -2241.9863 374.7761 293.76 1420.67 4878 -1866.4643 -2240.2397 373.7754 292.98 1383.19 4879 -1866.6728 -2238.7353 372.0624 291.63 1349.12 4880 -1867.5497 -2238.0557 370.5060 290.41 1316.63 4881 -1866.0421 -2238.4955 372.4534 291.94 1309.24 4882 -1864.3875 -2239.8703 375.4828 294.32 1308.68 4883 -1868.5102 -2241.4230 372.9128 292.30 1293.86 4884 -1868.4727 -2242.2055 373.7327 292.94 1366.40 4885 -1864.9134 -2241.5186 376.6052 295.19 1489.80 4886 -1863.1386 -2239.1650 376.0264 294.74 1621.02 4887 -1861.6221 -2235.7381 374.1159 293.24 1769.80 4888 -1861.1138 -2232.3240 371.2103 290.97 1899.96 4889 -1861.5467 -2229.9260 368.3794 288.75 1996.00 4890 -1865.4364 -2229.1331 363.6967 285.08 2031.82 4891 -1865.9410 -2230.1752 364.2342 285.50 2063.38 4892 -1866.6665 -2233.0093 366.3428 287.15 2043.20 4893 -1868.8590 -2237.3962 368.5372 288.87 1979.00 4894 -1869.5286 -2242.9769 373.4483 292.72 1900.04 4895 -1868.9131 -2249.0459 380.1328 297.96 1802.43 4896 -1869.1395 -2254.3602 385.2207 301.95 1690.13 4897 -1869.9993 -2257.4915 387.4922 303.73 1598.81 4898 -1871.8995 -2257.5165 385.6171 302.26 1548.48 4899 -1872.7452 -2254.4978 381.7525 299.23 1564.57 4900 -1871.4575 -2249.4498 377.9923 296.28 1638.96 4901 -1869.9640 -2243.8910 373.9270 293.10 1731.83 4902 -1873.6141 -2239.4016 365.7875 286.72 1784.88 4903 -1871.3923 -2237.3320 365.9397 286.83 1867.41 4904 -1872.3836 -2238.1929 365.8093 286.73 1860.64 4905 -1873.2534 -2241.5108 368.2575 288.65 1821.06 4906 -1873.7449 -2246.1519 372.4070 291.90 1754.78 4907 -1880.5310 -2250.7518 370.2207 290.19 1636.20 4908 -1879.4970 -2254.3565 374.8595 293.83 1605.37 4909 -1879.0873 -2256.5669 377.4796 295.88 1560.30 4910 -1879.8429 -2257.2425 377.3996 295.82 1528.87 4911 -1876.3448 -2256.7396 380.3948 298.17 1547.03 4912 -1877.0325 -2255.7047 378.6721 296.81 1525.36 4913 -1877.1042 -2254.8864 377.7822 296.12 1513.96 4914 -1879.8005 -2254.7860 374.9856 293.93 1461.14 4915 -1877.7296 -2255.3427 377.6131 295.98 1429.66 4916 -1877.8664 -2255.9013 378.0348 296.32 1355.01 4917 -1875.7306 -2255.5809 379.8504 297.74 1310.89 4918 -1878.1592 -2253.8699 375.7107 294.49 1246.56 4919 -1876.6835 -2251.0489 374.3654 293.44 1247.55 4920 -1877.9604 -2248.0081 370.0477 290.05 1225.20 4921 -1877.1975 -2245.8147 368.6171 288.93 1222.99 4922 -1878.8906 -2245.3121 366.4215 287.21 1181.49 4923 -1879.6750 -2246.9352 367.2602 287.87 1134.85 4924 -1877.9928 -2250.6650 372.6722 292.11 1081.48 4925 -1875.1797 -2255.9153 380.7356 298.43 1012.70 4926 -1873.6644 -2261.5757 387.9114 304.06 929.16 4927 -1871.0346 -2266.2849 395.2503 309.81 875.63 4928 -1869.3261 -2268.7888 399.4627 313.11 846.81 4929 -1870.4342 -2268.2940 397.8599 311.85 847.43 4930 -1869.8160 -2264.8939 395.0779 309.67 916.44 4931 -1868.5807 -2259.5157 390.9349 306.43 1016.08 4932 -1867.7625 -2253.5578 385.7953 302.40 1120.93 4933 -1870.3453 -2248.4576 378.1122 296.38 1187.45 4934 -1869.7862 -2245.2617 375.4755 294.31 1251.50 4935 -1866.5454 -2244.1502 377.6048 295.98 1277.29 4936 -1867.5376 -2244.3707 376.8331 295.37 1225.46 4937 -1870.8104 -2244.7904 373.9799 293.14 1154.14 4938 -1872.1479 -2244.5916 372.4437 291.93 1104.36 4939 -1875.7008 -2243.5935 367.8926 288.37 1042.44 4940 -1878.5919 -2242.3808 363.7890 285.15 1004.47 4941 -1881.3191 -2242.0357 360.7166 282.74 965.99 4942 -1884.2994 -2243.5612 359.2618 281.60 909.72 4943 -1877.3278 -2247.4848 370.1570 290.14 894.72 4944 -1882.2480 -2253.5245 371.2765 291.02 724.01 4945 -1880.4083 -2260.6799 380.2715 298.07 616.59 4946 -1880.9102 -2267.7969 386.8867 303.25 454.02 4947 -1880.6638 -2273.4381 392.7743 307.87 316.57 4948 -1877.3168 -2276.6310 399.3142 312.99 231.47 4949 -1880.4529 -2277.1070 396.6541 310.91 132.50 4950 -1877.9099 -2275.4946 397.5847 311.64 136.99 4951 -1876.2541 -2272.8185 396.5644 310.84 135.60 4952 -1875.7662 -2269.7940 394.0279 308.85 137.01 4953 -1872.7892 -2266.6729 393.8837 308.74 161.99 4954 -1868.8664 -2263.2173 394.3509 309.10 191.10 4955 -1868.0265 -2258.9915 390.9649 306.45 213.02 4956 -1866.8002 -2253.8880 387.0878 303.41 274.48 4957 -1868.0441 -2248.3092 380.2651 298.06 342.82 4958 -1868.1355 -2243.0929 374.9573 293.90 442.76 4959 -1870.4671 -2239.1113 368.6442 288.95 522.08 4960 -1869.6395 -2236.9645 367.3251 287.92 616.71 4961 -1869.1319 -2236.6575 367.5256 288.08 678.19 4962 -1869.8446 -2237.4828 367.6382 288.17 716.49 4963 -1872.0330 -2238.2488 366.2158 287.05 745.36 4964 -1876.3028 -2237.8116 361.5088 283.36 775.35 4965 -1875.6641 -2235.7386 360.0745 282.24 861.91 4966 -1878.1056 -2232.3327 354.2271 277.65 915.20 4967 -1879.0603 -2228.3502 349.2899 273.78 983.86 4968 -1879.8936 -2224.5386 344.6450 270.14 1031.96 4969 -1880.4310 -2221.3553 340.9243 267.23 1062.74 4970 -1881.8654 -2219.1419 337.2766 264.37 1066.72 4971 -1883.5215 -2218.4088 334.8873 262.50 1047.57 4972 -1882.7244 -2219.7885 337.0641 264.20 1011.55 4973 -1881.3029 -2223.5578 342.2550 268.27 927.50 4974 -1880.6702 -2229.2363 348.5661 273.22 793.66 4975 -1881.2666 -2235.6924 354.4258 277.81 626.42 4976 -1884.9528 -2241.6671 356.7143 279.60 433.81 4977 -1885.5466 -2246.3670 360.8204 282.82 283.49 4978 -1887.6010 -2249.6568 362.0558 283.79 127.71 4979 -1887.4242 -2251.8276 364.4035 285.63 12.26 4980 -1885.0222 -2253.3552 368.3330 288.71 -80.61 4981 -1886.4997 -2254.4736 367.9739 288.43 -195.69 4982 -1883.1829 -2255.1442 371.9613 291.55 -246.40 4983 -1885.8424 -2255.0102 369.1678 289.37 -335.48 4984 -1886.3344 -2253.5781 367.2437 287.86 -356.16 4985 -1887.0215 -2250.5220 363.5006 284.92 -348.24 4986 -1884.5170 -2245.8318 361.3148 283.21 -276.38 4987 -1881.6246 -2239.9724 358.3478 280.88 -175.73 4988 -1878.7522 -2233.8417 355.0895 278.33 -49.98 4989 -1874.0895 -2228.4930 354.4035 277.79 99.71 4990 -1871.7644 -2224.6869 352.9225 276.63 224.05 4991 -1874.5891 -2222.7514 348.1623 272.90 308.18 4992 -1875.3600 -2222.6768 347.3168 272.24 408.14 4993 -1872.9671 -2224.0756 351.1084 275.21 507.37 4994 -1875.0787 -2226.1326 351.0539 275.17 553.18 4995 -1875.6542 -2227.9133 352.2591 276.11 623.36 4996 -1874.9550 -2228.6964 353.7413 277.27 702.99 4997 -1876.5814 -2228.0594 351.4780 275.50 770.47 4998 -1876.8732 -2226.1261 349.2529 273.76 862.30 4999 -1880.8067 -2223.4994 342.6926 268.61 922.06 5000 -1878.6305 -2221.0639 342.4334 268.41 1023.54 Average Values for the Last 250 Out of 5000 Dynamics Steps Simulation Time 10.0000 Picosecond Total Energy -1860.9379 Kcal/mole (+/- 19.3118) Potential Energy -2236.9916 Kcal/mole (+/- 17.3172) Kinetic Energy 376.0536 Kcal/mole (+/- 15.1816) Temperature 294.76 Kelvin (+/- 11.90) Pressure 1237.80 Atmosphere (+/- 657.23) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 5000 Dynamics Steps Current Time 10.0000 Picosecond Current Potential -2221.0639 Kcal/mole Current Kinetic 342.4334 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 20 Coordinate File anion.020 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Enter Cartesian Coordinate File Name : Additional Atom Definition Parameters : Type Class Symbol Description Atomic Mass Valence 1 1 O O Water (SPC) 8 15.999 2 2 2 H H Water (SPC) 1 1.008 1 3 3 Cl- Chloride Ion 17 35.453 0 4 4 X- Mystery Anion 26 57.678 0 5 5 Br- Bromide Ion 35 79.904 0 Additional Bond Stretching Parameters : Atom Classes K(S) Length 1 2 527.200 1.0000 Additional Angle Bending Parameters : Atom Classes K(B) Angle 2 1 2 37.950 109.470 Additional Urey-Bradley Parameters : Atom Classes K(UB) Distance 2 1 2 39.900 1.6330 Additional Atomic Partial Charge Parameters : Atom Type Charge 1 -0.8200 2 0.4100 3 -1.0000 4 -1.0000 5 -1.0000 Additional van der Waals Parameters : Atom Class Size Epsilon Reduction 1 3.1656 0.1554 0.000 2 0.0000 0.0000 0.000 3 4.4463 0.1070 0.000 4 4.5350 0.0985 0.000 5 4.6237 0.0900 0.000 Free Energy Perturbation : 1.000 Lambda for van der Waals Free Energy Perturbation : 1.000 Lambda for Electrostatics Free Energy Perturbation : 1.000 Lambda for Torsional Angles Numbers of First and Last File to Analyze : Enter the Lambda Increment for FEP : Enter the System Temperature [300 K] : Enter Number of Blocks for Sub-Averages [1] : Consider only Intermolecular Perturbation Energy [N] : Calculation will Consider Only Intermolecular Interactions Lambda Coupling Parameter for FEP : 0.500 Hybrid van der Waals Parameters : Atom Number Size Epsilon 1 4.5350 0.0985 Hybrid Atomic Partial Charge Parameters : Atom Number Charge 1 -1.0000 Step EB EA EIT ET EV EC 1 0.0000 0.0000 0.0000 0.0000 5.0221 -130.5633 2 0.0000 0.0000 0.0000 0.0000 7.9190 -121.9036 3 0.0000 0.0000 0.0000 0.0000 8.7294 -143.5071 4 0.0000 0.0000 0.0000 0.0000 9.6382 -127.8007 5 0.0000 0.0000 0.0000 0.0000 5.7581 -142.0128 6 0.0000 0.0000 0.0000 0.0000 9.2418 -125.3611 7 0.0000 0.0000 0.0000 0.0000 5.9979 -129.7930 8 0.0000 0.0000 0.0000 0.0000 6.0473 -136.1952 9 0.0000 0.0000 0.0000 0.0000 9.5573 -133.3892 10 0.0000 0.0000 0.0000 0.0000 6.5641 -140.4957 11 0.0000 0.0000 0.0000 0.0000 11.5992 -137.8616 12 0.0000 0.0000 0.0000 0.0000 13.8278 -144.8099 13 0.0000 0.0000 0.0000 0.0000 7.7263 -129.6500 14 0.0000 0.0000 0.0000 0.0000 10.0214 -139.2333 15 0.0000 0.0000 0.0000 0.0000 12.5539 -137.7985 16 0.0000 0.0000 0.0000 0.0000 11.4652 -133.6687 17 0.0000 0.0000 0.0000 0.0000 7.1766 -126.0157 18 0.0000 0.0000 0.0000 0.0000 11.6591 -148.6702 19 0.0000 0.0000 0.0000 0.0000 11.1770 -140.7295 20 0.0000 0.0000 0.0000 0.0000 11.5476 -148.0375 Lambda Coupling Parameter for FEP : 1.000 Hybrid van der Waals Parameters : Atom Number Size Epsilon 1 4.6237 0.0900 Hybrid Atomic Partial Charge Parameters : Atom Number Charge 1 -1.0000 Step EB EA EIT ET EV EC 1 0.0000 0.0000 0.0000 0.0000 5.9937 -130.5633 2 0.0000 0.0000 0.0000 0.0000 9.1338 -121.9036 3 0.0000 0.0000 0.0000 0.0000 10.0167 -143.5071 4 0.0000 0.0000 0.0000 0.0000 11.0085 -127.8007 5 0.0000 0.0000 0.0000 0.0000 6.7930 -142.0128 6 0.0000 0.0000 0.0000 0.0000 10.5271 -125.3611 7 0.0000 0.0000 0.0000 0.0000 7.0669 -129.7930 8 0.0000 0.0000 0.0000 0.0000 7.1029 -136.1952 9 0.0000 0.0000 0.0000 0.0000 10.9621 -133.3892 10 0.0000 0.0000 0.0000 0.0000 7.6586 -140.4957 11 0.0000 0.0000 0.0000 0.0000 13.1585 -137.8616 12 0.0000 0.0000 0.0000 0.0000 15.5556 -144.8099 13 0.0000 0.0000 0.0000 0.0000 8.9175 -129.6500 14 0.0000 0.0000 0.0000 0.0000 11.4374 -139.2333 15 0.0000 0.0000 0.0000 0.0000 14.1525 -137.7985 16 0.0000 0.0000 0.0000 0.0000 13.0205 -133.6687 17 0.0000 0.0000 0.0000 0.0000 8.3292 -126.0157 18 0.0000 0.0000 0.0000 0.0000 13.2302 -148.6702 19 0.0000 0.0000 0.0000 0.0000 12.6998 -140.7295 20 0.0000 0.0000 0.0000 0.0000 13.1075 -148.0375 Lambda Coupling Parameter for FEP : 0.000 Hybrid van der Waals Parameters : Atom Number Size Epsilon 1 4.4463 0.1070 Hybrid Atomic Partial Charge Parameters : Atom Number Charge 1 -1.0000 Step EB EA EIT ET EV EC 1 0.0000 0.0000 0.0000 0.0000 4.0885 -130.5633 2 0.0000 0.0000 0.0000 0.0000 6.7426 -121.9036 3 0.0000 0.0000 0.0000 0.0000 7.4809 -143.5071 4 0.0000 0.0000 0.0000 0.0000 8.3071 -127.8007 5 0.0000 0.0000 0.0000 0.0000 4.7614 -142.0128 6 0.0000 0.0000 0.0000 0.0000 7.9923 -125.3611 7 0.0000 0.0000 0.0000 0.0000 4.9680 -129.7930 8 0.0000 0.0000 0.0000 0.0000 5.0296 -136.1952 9 0.0000 0.0000 0.0000 0.0000 8.1946 -133.3892 10 0.0000 0.0000 0.0000 0.0000 5.5072 -140.4957 11 0.0000 0.0000 0.0000 0.0000 10.0813 -137.8616 12 0.0000 0.0000 0.0000 0.0000 12.1404 -144.8099 13 0.0000 0.0000 0.0000 0.0000 6.5729 -129.6500 14 0.0000 0.0000 0.0000 0.0000 8.6458 -139.2333 15 0.0000 0.0000 0.0000 0.0000 10.9940 -137.7985 16 0.0000 0.0000 0.0000 0.0000 9.9517 -133.6687 17 0.0000 0.0000 0.0000 0.0000 6.0623 -126.0157 18 0.0000 0.0000 0.0000 0.0000 10.1298 -148.6702 19 0.0000 0.0000 0.0000 0.0000 9.6954 -140.7295 20 0.0000 0.0000 0.0000 0.0000 10.0293 -148.0375 Step E0 EP EM DEP DEM 1 -125.5411 -124.5696 -126.4748 0.9715 -0.9336 2 -113.9846 -112.7697 -115.1610 1.2148 -1.1765 3 -134.7777 -133.4904 -136.0262 1.2873 -1.2485 4 -118.1626 -116.7922 -119.4936 1.3704 -1.3310 5 -136.2546 -135.2198 -137.2514 1.0349 -0.9967 Block NStep BADEP BADEM BDAP BDAM 1 5 1.1758 -1.1373 1.1567 -1.1558 Step E0 EP EM DEP DEM 6 -116.1193 -114.8340 -117.3688 1.2853 -1.2495 7 -123.7951 -122.7261 -124.8250 1.0690 -1.0299 8 -130.1480 -129.0924 -131.1657 1.0556 -1.0177 9 -123.8319 -122.4270 -125.1946 1.4049 -1.3627 10 -133.9317 -132.8371 -134.9885 1.0945 -1.0568 Block NStep BADEP BADEM BDAP BDAM 2 10 1.1819 -1.1433 1.1665 -1.1600 Step E0 EP EM DEP DEM 11 -126.2624 -124.7031 -127.7803 1.5592 -1.5179 12 -130.9821 -129.2543 -132.6695 1.7278 -1.6874 13 -121.9237 -120.7325 -123.0771 1.1912 -1.1534 14 -129.2118 -127.7959 -130.5875 1.4160 -1.3757 15 -125.2446 -123.6460 -126.8045 1.5986 -1.5599 Block NStep BADEP BADEM BDAP BDAM 3 15 1.4986 -1.4589 1.4692 -1.4851 Step E0 EP EM DEP DEM 16 -122.2035 -120.6482 -123.7171 1.5553 -1.5135 17 -118.8391 -117.6865 -119.9534 1.1526 -1.1143 18 -137.0111 -135.4400 -138.5404 1.5711 -1.5293 19 -129.5526 -128.0298 -131.0342 1.5228 -1.4816 20 -136.4900 -134.9300 -138.0083 1.5599 -1.5183 Block NStep BADEP BADEM BDAP BDAM 4 20 1.4723 -1.4314 1.4479 -1.4500 Running Averages over 20 Steps with Std Error from 4 Blocks : Free Energy : DA(+) = 1.2917 with Std Error 0.0744 DA(-) = -1.3328 with Std Error 0.0777 Potential Energy : DE(+) = 1.3321 with Fluct 0.2212 and Std Error 0.0768 DE(-) = -1.2927 with Fluct 0.2200 and Std Error 0.0764 Component Energies : VDW +/- : 1.3321 -1.2927 CHG +/- : 0.0000 0.0000