###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Additional van der Waals Parameters : Atom Class Size Epsilon Reduction 9 3.9000 0.3800 0.000 10 3.9000 0.3800 0.000 Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.5446 24 24 24 5 Polarization 0.5446 24 24 24 5 Random Number Generator Initialized with SEED : 123456789 Molecular Dynamics Trajectory via Beeman r-RESPA MTS Algorithm MD Step E Total E Potential E Kinetic Temp Pres 1 -1436.2168 -2010.6516 574.4347 298.62 -163.45 2 -1434.2518 -2029.3693 595.1175 309.37 153.75 3 -1433.7226 -2011.2283 577.5057 300.22 -1228.24 4 -1434.7068 -2013.3963 578.6895 300.83 -2853.30 5 -1435.0475 -1997.7122 562.6646 292.50 -1697.04 6 -1438.2365 -2021.8541 583.6176 303.40 480.74 7 -1438.4577 -2021.1994 582.7417 302.94 -104.73 8 -1432.3395 -2014.8528 582.5133 302.82 -2221.53 9 -1432.7799 -2006.5557 573.7758 298.28 -3281.10 10 -1431.8646 -2002.2752 570.4106 296.53 -997.42 11 -1428.9403 -2023.6823 594.7420 309.18 771.58 12 -1432.9483 -2018.8511 585.9028 304.58 -659.85 13 -1437.7254 -2019.4743 581.7489 302.43 -3494.02 14 -1436.0228 -1996.8979 560.8751 291.57 -3442.35 15 -1434.5403 -2000.6628 566.1224 294.30 -343.36 16 -1435.3134 -2012.8499 577.5365 300.24 779.80 17 -1437.6264 -2011.6291 574.0027 298.40 -1359.57 18 -1437.3637 -2009.3250 571.9613 297.34 -3980.23 19 -1431.4090 -2000.8781 569.4691 296.04 -2779.78 20 -1434.3050 -2016.6738 582.3688 302.75 343.89 21 -1436.9453 -2017.0173 580.0720 301.55 853.71 22 -1438.4934 -2019.1404 580.6470 301.85 -1975.42 23 -1437.5885 -2004.1010 566.5125 294.50 -3898.14 24 -1438.7033 -1994.8199 556.1167 289.10 -1671.71 25 -1435.4576 -1999.4321 563.9745 293.18 1349.59 26 -1432.7485 -1994.6647 561.9161 292.11 1175.93 27 -1435.7483 -1992.7784 557.0301 289.57 -2018.87 28 -1431.7209 -1972.7406 541.0197 281.25 -3079.42 29 -1430.9632 -1977.7455 546.7823 284.25 -389.70 30 -1431.2948 -1983.2259 551.9311 286.92 2066.45 31 -1430.4121 -1993.6552 563.2431 292.80 823.17 32 -1429.2243 -1989.5974 560.3731 291.31 -2450.78 33 -1425.8285 -1988.5582 562.7297 292.54 -2654.71 34 -1425.5385 -1999.0187 573.4801 298.13 24.49 35 -1431.4307 -2007.0958 575.6651 299.26 1493.94 36 -1429.5777 -2017.5208 587.9431 305.65 -724.67 37 -1427.4822 -2004.4845 577.0023 299.96 -3081.76 38 -1428.2396 -2007.6707 579.4311 301.22 -2293.94 39 -1426.9512 -1999.7538 572.8026 297.77 378.71 40 -1423.2414 -2014.5322 591.2908 307.39 1097.31 41 -1421.1552 -2006.6978 585.5426 304.40 -1301.62 42 -1421.2699 -1994.6560 573.3861 298.08 -2846.12 43 -1417.9389 -1991.4763 573.5374 298.16 -1769.29 44 -1410.9287 -1982.6610 571.7323 297.22 1033.06 45 -1409.5552 -2000.6303 591.0751 307.27 995.53 46 -1409.2617 -1977.1606 567.8988 295.22 -1029.25 47 -1413.4645 -1983.8227 570.3581 296.50 -2057.52 48 -1410.5422 -1962.4108 551.8686 286.89 -608.06 49 -1408.3424 -1972.6336 564.2912 293.35 1829.37 50 -1409.1517 -1976.1974 567.0457 294.78 1294.47 Instantaneous Values for Frame Saved at 50 Dynamics Steps Current Time 0.1000 Picosecond Current Potential -1976.1974 Kcal/mole Current Kinetic 567.0457 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1 Coordinate File cationr.arc 51 -1410.5646 -1964.8596 554.2951 288.15 -514.26 52 -1409.0912 -1980.0453 570.9541 296.81 -1635.53 53 -1406.0322 -1956.4124 550.3801 286.12 368.58 54 -1409.0356 -1985.0872 576.0516 299.46 1841.76 55 -1414.8976 -1971.5949 556.6973 289.40 864.22 56 -1413.9016 -1993.3733 579.4718 301.24 -851.11 57 -1418.5006 -1983.6764 565.1758 293.81 -1583.26 58 -1414.9602 -1987.4780 572.5178 297.63 356.71 59 -1406.4684 -1993.0610 586.5926 304.94 863.25 60 -1405.9984 -1977.6339 571.6355 297.17 45.27 61 -1411.8015 -1999.1937 587.3922 305.36 -1868.32 62 -1414.6245 -1970.9171 556.2926 289.19 -1597.08 63 -1411.3872 -1996.3789 584.9917 304.11 71.66 64 -1411.2793 -1972.8334 561.5541 291.93 773.15 65 -1412.1050 -1983.6767 571.5717 297.13 -0.99 66 -1408.2717 -1980.9375 572.6658 297.70 -1942.65 67 -1403.6006 -1969.9594 566.3588 294.42 -1155.87 68 -1398.4765 -1982.7109 584.2344 303.72 49.64 69 -1397.3362 -1957.5585 560.2222 291.23 1007.76 70 -1400.7742 -1990.1281 589.3540 306.38 -644.88 71 -1403.6996 -1960.4831 556.7836 289.45 -2192.54 72 -1399.7244 -1989.5249 589.8004 306.61 -933.79 73 -1401.6324 -1980.4762 578.8438 300.91 602.44 74 -1405.0187 -1984.3145 579.2957 301.15 1166.11 75 -1406.8970 -2005.6370 598.7400 311.26 -1316.96 76 -1405.7902 -1984.8644 579.0743 301.03 -1949.90 77 -1408.6366 -2020.4581 611.8214 318.06 -1093.03 78 -1403.7840 -1984.1213 580.3373 301.69 702.73 79 -1404.0590 -2004.6973 600.6383 312.24 644.85 80 -1406.4876 -1990.1247 583.6370 303.41 -1716.57 81 -1402.3888 -1989.7347 587.3459 305.33 -1560.60 82 -1405.5307 -1995.7105 590.1798 306.81 -422.32 83 -1406.5247 -1959.0965 552.5718 287.26 1696.59 84 -1408.4595 -1978.6257 570.1662 296.40 847.17 85 -1407.6641 -1946.8481 539.1840 280.30 -865.89 86 -1408.2992 -1980.2620 571.9628 297.34 -848.41 87 -1408.2773 -1959.6750 551.3977 286.65 610.87 88 -1413.2855 -1963.0592 549.7738 285.80 2025.88 89 -1415.5522 -1973.7908 558.2385 290.20 202.92 90 -1416.3002 -1971.9884 555.6882 288.88 -1104.51 91 -1415.7344 -2005.4354 589.7010 306.56 -971.13 92 -1415.7036 -1989.3577 573.6540 298.22 1127.45 93 -1411.0227 -2012.7284 601.7056 312.80 1596.38 94 -1409.7850 -2001.1659 591.3810 307.43 -236.01 95 -1410.1116 -2021.7532 611.6415 317.96 -1518.66 96 -1412.2096 -2017.3657 605.1561 314.59 -898.51 97 -1410.9240 -2023.0130 612.0891 318.20 1162.17 98 -1412.7834 -2016.3612 603.5778 313.77 739.81 99 -1411.9743 -2013.6522 601.6779 312.79 -996.03 100 -1410.4708 -2021.0909 610.6201 317.43 -1968.25 Average Values for the Last 100 Out of 100 Dynamics Steps Simulation Time 0.2000 Picosecond Total Energy -1418.9086 Kcal/mole (+/- 12.4539) Potential Energy -1994.0885 Kcal/mole (+/- 18.6659) Kinetic Energy 575.1799 Kcal/mole (+/- 15.9492) Temperature 299.01 Kelvin (+/- 8.29) Pressure -585.31 Atmosphere (+/- 1480.85) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 100 Dynamics Steps Current Time 0.2000 Picosecond Current Potential -2021.0909 Kcal/mole Current Kinetic 610.6201 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 2 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 101 -1409.3343 -1996.9611 587.6269 305.48 -299.39 102 -1406.0260 -2003.3736 597.3476 310.53 1422.95 103 -1406.5025 -1986.8681 580.3656 301.71 1024.13 104 -1411.2850 -1995.8138 584.5288 303.87 -1122.90 105 -1413.3570 -1986.6797 573.3227 298.04 -1999.52 106 -1413.6996 -1994.0670 580.3674 301.71 -89.01 107 -1409.6773 -1992.6169 582.9396 303.04 1381.95 108 -1409.1666 -1995.9833 586.8166 305.06 965.51 109 -1410.9938 -2010.2689 599.2752 311.54 -1609.97 110 -1407.3264 -1993.6676 586.3412 304.81 -1987.34 111 -1405.8338 -2011.0991 605.2653 314.65 162.36 112 -1404.1792 -1992.2760 588.0968 305.72 2017.00 113 -1403.1713 -2009.2957 606.1243 315.10 1123.12 114 -1408.5857 -2002.7172 594.1316 308.86 -1926.15 115 -1406.1619 -1989.1827 583.0208 303.09 -1870.40 116 -1404.0058 -2003.6469 599.6410 311.73 637.07 117 -1406.1116 -1987.5892 581.4775 302.28 2517.71 118 -1408.6884 -2002.3064 593.6180 308.60 535.14 119 -1410.4834 -1992.8532 582.3698 302.75 -2440.06 120 -1410.9903 -1996.0919 585.1016 304.17 -1919.82 121 -1407.4677 -1990.6042 583.1365 303.15 1341.21 122 -1407.4929 -1993.9691 586.4762 304.88 2895.43 123 -1408.9418 -2004.3175 595.3757 309.51 -573.24 124 -1409.3645 -1993.5812 584.2167 303.71 -3274.78 125 -1412.7070 -2005.4981 592.7912 308.17 -1502.41 126 -1412.2882 -1999.4750 587.1867 305.25 2128.27 127 -1416.2986 -2012.5300 596.2314 309.95 2451.84 128 -1418.5786 -2005.6712 587.0926 305.20 -1369.67 129 -1421.3315 -2001.2883 579.9568 301.49 -3192.94 130 -1424.1860 -2009.3312 585.1451 304.19 -460.01 131 -1424.6466 -1996.6108 571.9643 297.34 3063.54 132 -1423.8487 -2007.7414 583.8928 303.54 1725.56 133 -1431.7978 -2002.7077 570.9099 296.79 -2242.48 134 -1430.0265 -2004.6778 574.6513 298.74 -2577.71 135 -1427.4603 -2005.1421 577.6818 300.31 918.35 136 -1427.5786 -2006.6890 579.1104 301.05 3166.62 137 -1432.5533 -2011.1003 578.5469 300.76 527.76 138 -1432.0782 -2010.6439 578.5657 300.77 -2638.85 139 -1430.9191 -2023.5904 592.6713 308.10 -2023.51 140 -1431.4163 -2020.7100 589.2937 306.35 1387.93 141 -1431.2434 -2027.4056 596.1622 309.92 2446.56 142 -1426.4214 -2019.0734 592.6520 308.09 -486.89 143 -1428.4201 -2013.5337 585.1136 304.17 -2598.66 144 -1432.4519 -2013.3972 580.9452 302.01 -1030.49 145 -1432.9174 -1999.6799 566.7625 294.63 2121.32 146 -1431.8982 -2006.2361 574.3379 298.57 2204.81 147 -1430.0277 -1998.6653 568.6376 295.61 -724.81 148 -1431.0787 -2002.1580 571.0794 296.88 -2365.49 149 -1429.4993 -2007.9288 578.4295 300.70 -250.91 150 -1424.5473 -2019.8194 595.2721 309.46 2637.37 Instantaneous Values for Frame Saved at 150 Dynamics Steps Current Time 0.3000 Picosecond Current Potential -2019.8194 Kcal/mole Current Kinetic 595.2721 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 3 Coordinate File cationr.arc 151 -1428.0357 -2019.2651 591.2294 307.35 1518.27 152 -1428.6935 -2021.7043 593.0108 308.28 -1834.67 153 -1428.6434 -2024.4625 595.8190 309.74 -2687.65 154 -1428.6124 -2022.6024 593.9900 308.79 466.24 155 -1424.8613 -2026.3783 601.5170 312.70 2809.39 156 -1432.5739 -2010.6462 578.0723 300.51 812.66 157 -1432.8507 -2010.2123 577.3616 300.14 -2684.20 158 -1433.6669 -1999.4517 565.7848 294.13 -2035.88 159 -1432.6078 -2008.7561 576.1483 299.51 2093.33 160 -1432.7207 -2004.5049 571.7842 297.24 2856.32 161 -1429.1569 -1997.1068 567.9499 295.25 -378.80 162 -1428.0922 -2002.0053 573.9131 298.35 -3275.85 163 -1425.8924 -1991.4173 565.5249 293.99 -827.08 164 -1429.0069 -2013.7319 584.7249 303.97 2814.55 165 -1425.6243 -1995.4727 569.8485 296.24 2105.05 166 -1425.0377 -2001.7320 576.6943 299.80 -1698.48 167 -1426.2401 -2000.4252 574.1851 298.49 -3404.80 168 -1420.0590 -1994.1735 574.1145 298.46 145.25 169 -1418.4419 -2006.1976 587.7558 305.55 2940.70 170 -1419.4491 -1990.8233 571.3742 297.03 1244.33 171 -1424.4103 -2003.3096 578.8994 300.94 -2740.44 172 -1421.9701 -2003.6723 581.7021 302.40 -2934.24 173 -1418.6083 -2010.9072 592.2989 307.91 1036.59 174 -1419.4382 -2010.7286 591.2903 307.39 2796.47 175 -1420.7088 -2007.4115 586.7027 305.00 212.16 176 -1423.9094 -2010.0749 586.1655 304.72 -3353.47 177 -1418.6835 -2005.1398 586.4563 304.87 -2245.69 178 -1415.6493 -2006.4291 590.7799 307.12 1659.34 179 -1413.5120 -1995.9827 582.4706 302.80 2515.23 180 -1411.8668 -1996.4501 584.5834 303.90 -540.41 181 -1418.6065 -1999.8533 581.2469 302.16 -3079.46 182 -1413.9087 -2001.3025 587.3938 305.36 -1379.53 183 -1415.5635 -2003.2116 587.6481 305.49 1962.31 184 -1415.4932 -2001.3938 585.9005 304.58 1849.81 185 -1418.9826 -1994.7646 575.7821 299.32 -1301.05 186 -1423.1076 -2009.3436 586.2360 304.76 -2802.93 187 -1419.3720 -2001.5418 582.1698 302.64 -457.98 188 -1417.8483 -2001.8382 583.9898 303.59 2376.29 189 -1424.5020 -2000.2564 575.7544 299.31 1405.58 190 -1425.6440 -2001.0305 575.3865 299.12 -1637.32 191 -1428.8998 -2011.0498 582.1500 302.63 -2566.01 192 -1427.0643 -1999.3601 572.2957 297.51 418.78 193 -1432.4326 -2000.4642 568.0316 295.29 2406.29 194 -1437.4059 -1987.9187 550.5128 286.19 635.58 195 -1434.4379 -1997.1219 562.6840 292.51 -2262.79 196 -1432.2729 -1993.7509 561.4780 291.89 -2039.58 197 -1427.2753 -1997.1169 569.8415 296.23 1385.06 198 -1428.7491 -1992.9954 564.2463 293.33 2255.48 199 -1434.8906 -1993.3823 558.4917 290.33 -177.46 200 -1434.6332 -2013.3908 578.7576 300.87 -2799.98 Average Values for the Last 100 Out of 200 Dynamics Steps Simulation Time 0.4000 Picosecond Total Energy -1421.4518 Kcal/mole (+/- 9.3385) Potential Energy -2003.4940 Kcal/mole (+/- 9.2613) Kinetic Energy 582.0422 Kcal/mole (+/- 10.3280) Temperature 302.58 Kelvin (+/- 5.37) Pressure -101.99 Atmosphere (+/- 1994.36) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 200 Dynamics Steps Current Time 0.4000 Picosecond Current Potential -2013.3908 Kcal/mole Current Kinetic 578.7576 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 4 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 201 -1431.7239 -2003.0599 571.3360 297.01 -1462.65 202 -1427.2913 -2011.2320 583.9407 303.56 1482.69 203 -1429.5589 -1978.3251 548.7662 285.28 1858.64 204 -1427.6457 -1983.6820 556.0363 289.06 -614.02 205 -1427.8572 -1985.6576 557.8005 289.98 -2556.02 206 -1429.3137 -1981.9052 552.5915 287.27 -312.26 207 -1427.8887 -1989.0687 561.1801 291.73 2129.27 208 -1426.5265 -1958.4507 531.9242 276.52 2027.88 209 -1427.0618 -1983.2791 556.2173 289.15 -929.72 210 -1424.8696 -1972.2091 547.3396 284.54 -1886.56 211 -1428.7503 -1989.5365 560.7862 291.53 503.97 212 -1429.2412 -1969.5545 540.3132 280.88 2014.13 213 -1428.9923 -1968.7092 539.7169 280.57 1448.28 214 -1429.4016 -1984.5116 555.1100 288.58 -1294.89 215 -1425.5982 -1977.1550 551.5569 286.73 -1012.05 216 -1428.3747 -2002.3985 574.0238 298.41 928.95 217 -1428.3261 -1968.6907 540.3646 280.91 1901.14 218 -1426.5051 -1988.1899 561.6848 291.99 436.29 219 -1430.6747 -1989.0044 558.3297 290.25 -1550.45 220 -1430.0929 -1999.6729 569.5800 296.10 -778.16 221 -1432.7858 -1998.0388 565.2530 293.85 613.57 222 -1433.7144 -1977.6649 543.9506 282.78 1127.04 223 -1434.5222 -1985.9434 551.4212 286.66 -658.03 224 -1433.7069 -1981.5169 547.8100 284.78 -1604.23 225 -1427.2014 -1995.9339 568.7325 295.66 -301.19 226 -1428.8966 -1974.9216 546.0251 283.85 1115.57 227 -1430.6339 -1972.9221 542.2883 281.91 343.15 228 -1431.2167 -1977.9962 546.7796 284.25 -1865.03 229 -1430.4901 -1989.1575 558.6675 290.43 -1597.75 230 -1431.0762 -1997.1248 566.0486 294.26 121.24 231 -1432.7024 -1985.8888 553.1864 287.58 740.76 232 -1435.9037 -1989.7175 553.8138 287.90 -1058.28 233 -1436.3264 -1987.2399 550.9135 286.40 -2499.49 234 -1438.6332 -2004.9560 566.3228 294.41 -1432.87 235 -1443.3199 -1999.3620 556.0421 289.06 421.70 236 -1445.8069 -1991.9814 546.1745 283.93 242.25 237 -1446.7613 -1978.3993 531.6380 276.37 -2010.66 238 -1443.9329 -1981.2725 537.3396 279.34 -2652.24 239 -1440.6027 -1988.9793 548.3766 285.08 -889.55 240 -1441.0737 -1984.2351 543.1614 282.37 842.48 241 -1438.8377 -1984.1031 545.2654 283.46 -561.78 242 -1434.9000 -1975.6315 540.7315 281.10 -2863.75 243 -1433.0729 -1993.6238 560.5509 291.41 -2843.95 244 -1431.3014 -1999.3990 568.0977 295.33 -230.77 245 -1433.5611 -2014.8042 581.2430 302.16 842.49 246 -1435.4639 -1996.2542 560.7902 291.53 -1752.50 247 -1434.7356 -1996.7177 561.9820 292.15 -3744.25 248 -1432.8389 -2007.2319 574.3930 298.60 -2541.85 249 -1433.6422 -2000.6544 567.0122 294.76 535.50 250 -1436.8581 -2009.6367 572.7786 297.76 385.94 Instantaneous Values for Frame Saved at 250 Dynamics Steps Current Time 0.5000 Picosecond Current Potential -2009.6367 Kcal/mole Current Kinetic 572.7786 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 5 Coordinate File cationr.arc 251 -1436.9558 -1981.8422 544.8864 283.26 -2277.10 252 -1434.8305 -1984.6109 549.7804 285.81 -3462.83 253 -1436.1250 -1981.4042 545.2792 283.47 -1144.12 254 -1435.7816 -1991.6887 555.9071 288.99 1609.59 255 -1440.8164 -1987.6492 546.8328 284.27 255.36 256 -1443.0482 -1985.4564 542.4082 281.97 -2532.89 257 -1439.5320 -1995.3102 555.7782 288.92 -2911.61 258 -1443.7763 -1996.2339 552.4576 287.20 119.98 259 -1446.2180 -2013.5138 567.2959 294.91 1613.15 260 -1447.8753 -1996.0484 548.1731 284.97 -487.13 261 -1447.0037 -1994.5954 547.5916 284.67 -2713.42 262 -1448.1361 -1987.5553 539.4192 280.42 -1873.15 263 -1448.8684 -1980.8917 532.0234 276.57 1314.12 264 -1449.7270 -1989.3195 539.5925 280.51 2025.22 265 -1447.5934 -1981.1584 533.5650 277.38 -534.35 266 -1443.4484 -1975.2394 531.7910 276.45 -2377.14 267 -1445.3495 -1982.9242 537.5746 279.46 -729.91 268 -1440.4724 -1990.4680 549.9956 285.92 2008.79 269 -1443.0543 -2004.4020 561.3476 291.82 1547.04 270 -1447.0270 -2013.0516 566.0246 294.25 -1331.10 271 -1448.9763 -2012.6335 563.6571 293.02 -2629.24 272 -1442.8186 -2014.2083 571.3896 297.04 -488.70 273 -1440.0175 -2009.8591 569.8415 296.23 2078.63 274 -1438.0548 -2004.3852 566.3304 294.41 1029.75 275 -1442.4844 -1992.7996 550.3152 286.08 -2050.79 276 -1446.3078 -1993.1333 546.8255 284.27 -2403.21 277 -1444.5169 -1993.1315 548.6145 285.20 338.22 278 -1445.0432 -1990.6592 545.6159 283.64 2315.02 279 -1447.7083 -1992.1561 544.4478 283.03 297.54 280 -1450.9520 -1987.5007 536.5487 278.93 -2711.11 281 -1448.6322 -2001.1588 552.5266 287.23 -1868.95 282 -1448.0141 -2002.5561 554.5420 288.28 1440.39 283 -1449.3015 -1991.8918 542.5903 282.07 2277.97 284 -1454.3558 -1992.8371 538.4814 279.93 -897.18 285 -1454.8579 -1979.9123 525.0543 272.95 -2949.20 286 -1452.5418 -1990.6248 538.0830 279.73 -531.25 287 -1448.7024 -1994.3246 545.6222 283.64 2546.11 288 -1450.8648 -1985.6558 534.7910 278.01 1691.27 289 -1451.3807 -1990.6469 539.2662 280.34 -2102.87 290 -1451.5192 -1990.2866 538.7674 280.08 -2557.49 291 -1452.8203 -2013.4410 560.6207 291.44 585.51 292 -1450.8849 -2003.7170 552.8321 287.39 2612.11 293 -1457.9274 -2008.7857 550.8582 286.37 151.34 294 -1456.9023 -2002.7335 545.8312 283.75 -3418.86 295 -1457.1741 -2014.1867 557.0126 289.57 -2178.51 296 -1454.6223 -2024.6706 570.0483 296.34 1433.38 297 -1455.9430 -2011.7562 555.8132 288.94 2266.20 298 -1455.8175 -2019.4087 563.5912 292.99 -1496.78 299 -1456.4743 -2005.4285 548.9541 285.38 -4052.62 300 -1457.7507 -2026.7461 568.9954 295.80 -1661.54 Average Values for the Last 100 Out of 300 Dynamics Steps Simulation Time 0.6000 Picosecond Total Energy -1440.0922 Kcal/mole (+/- 9.4208) Potential Energy -1992.6020 Kcal/mole (+/- 13.0394) Kinetic Energy 552.5098 Kcal/mole (+/- 12.1154) Temperature 287.22 Kelvin (+/- 6.30) Pressure -462.58 Atmosphere (+/- 1727.19) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 300 Dynamics Steps Current Time 0.6000 Picosecond Current Potential -2026.7461 Kcal/mole Current Kinetic 568.9954 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 6 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 301 -1458.0346 -2024.7126 566.6780 294.59 1725.13 302 -1458.4732 -2011.2037 552.7304 287.34 1342.98 303 -1455.0438 -2014.9929 559.9491 291.09 -2912.95 304 -1455.1206 -2004.2879 549.1673 285.49 -4031.36 305 -1453.2475 -2032.2735 579.0260 301.01 -749.91 306 -1453.5217 -2014.9261 561.4044 291.85 2146.68 307 -1460.5389 -2018.3501 557.8112 289.98 250.68 308 -1462.5589 -2011.6482 549.0893 285.45 -3892.53 309 -1462.1327 -2010.4954 548.3627 285.07 -3082.02 310 -1455.8391 -2031.4178 575.5787 299.22 736.27 311 -1455.5471 -2003.7981 548.2509 285.01 2588.80 312 -1459.6221 -2014.6929 555.0708 288.56 -531.55 313 -1458.8924 -2006.8615 547.9692 284.86 -3585.13 314 -1456.3775 -2027.7782 571.4007 297.05 -1466.44 315 -1453.2442 -2031.3594 578.1152 300.54 1910.40 316 -1452.3665 -2013.8652 561.4987 291.90 2161.76 317 -1451.5826 -2025.6707 574.0881 298.44 -1693.46 318 -1449.0080 -2011.4028 562.3948 292.36 -3247.11 319 -1446.4805 -2038.3776 591.8971 307.70 -557.68 320 -1445.2585 -2026.1676 580.9092 301.99 1954.00 321 -1445.7973 -2017.1873 571.3900 297.04 1195.17 322 -1450.9566 -2020.8503 569.8936 296.26 -2168.25 323 -1446.4511 -2018.7965 572.3454 297.54 -2422.48 324 -1439.8559 -2037.3034 597.4475 310.59 351.14 325 -1441.1006 -2019.9482 578.8476 300.92 2184.23 326 -1445.7377 -2015.0707 569.3331 295.97 448.49 327 -1445.3970 -2010.2533 564.8563 293.64 -2161.42 328 -1444.4457 -2008.1819 563.7362 293.06 -1306.94 329 -1445.9208 -2013.6388 567.7180 295.13 1528.23 330 -1445.1378 -1997.1787 552.0409 286.98 2773.71 331 -1446.4202 -1995.5182 549.0980 285.45 853.73 332 -1449.9181 -1993.2512 543.3331 282.45 -1110.72 333 -1447.2296 -1997.7692 550.5396 286.20 479.79 334 -1444.1036 -2002.6697 558.5661 290.37 3029.06 335 -1442.9391 -1990.5172 547.5781 284.66 3097.14 336 -1444.8714 -2005.5160 560.6447 291.45 540.05 337 -1444.0353 -2004.0184 559.9832 291.11 -555.24 338 -1437.2785 -2010.8691 573.5906 298.18 1578.41 339 -1436.2883 -2012.4997 576.2114 299.55 3292.83 340 -1435.6205 -2007.0376 571.4172 297.05 2612.34 341 -1440.4743 -2018.7707 578.2964 300.63 300.81 342 -1442.3501 -2014.3359 571.9858 297.35 435.88 343 -1442.9664 -2024.5082 581.5418 302.32 2324.08 344 -1441.1109 -2005.6083 564.4974 293.46 3055.49 345 -1444.6367 -2010.3745 565.7378 294.10 1526.66 346 -1449.7383 -2001.0013 551.2630 286.58 -69.29 347 -1448.7444 -1996.7724 548.0280 284.90 1295.76 348 -1452.0091 -1995.5892 543.5801 282.58 2857.52 349 -1456.1101 -1983.7356 527.6255 274.29 2607.55 350 -1460.0394 -1993.6720 533.6326 277.41 665.43 Instantaneous Values for Frame Saved at 350 Dynamics Steps Current Time 0.7000 Picosecond Current Potential -1993.6720 Kcal/mole Current Kinetic 533.6326 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 7 Coordinate File cationr.arc 351 -1457.3134 -1989.4466 532.1331 276.63 466.97 352 -1457.0199 -2000.1336 543.1137 282.34 2493.91 353 -1457.6502 -1997.3015 539.6513 280.54 3360.12 354 -1452.0213 -2001.9591 549.9378 285.89 1934.94 355 -1452.4031 -2010.5310 558.1279 290.15 244.88 356 -1453.5504 -2010.5496 556.9992 289.56 1400.66 357 -1454.7071 -2016.9843 562.2772 292.30 3219.73 358 -1454.1096 -2013.0158 558.9061 290.55 3025.23 359 -1451.5100 -2019.7117 568.2018 295.38 897.62 360 -1450.3198 -2010.0777 559.7579 290.99 159.85 361 -1450.7954 -2013.8886 563.0931 292.73 2266.86 362 -1450.5557 -2000.9306 550.3749 286.12 4035.43 363 -1455.5454 -1992.3526 536.8072 279.06 2849.74 364 -1456.2799 -1986.9704 530.6905 275.88 433.83 365 -1456.9025 -1982.9670 526.0645 273.48 937.01 366 -1453.4422 -1984.7450 531.3028 276.20 3341.12 367 -1457.0585 -1974.1845 517.1260 268.83 4132.38 368 -1456.3461 -1985.1900 528.8438 274.92 1862.30 369 -1458.2789 -1979.6900 521.4111 271.06 171.95 370 -1455.5488 -2001.2685 545.7197 283.70 1605.71 371 -1453.6908 -1992.9011 539.2103 280.31 3692.91 372 -1453.2023 -1995.2629 542.0606 281.79 3495.23 373 -1455.0944 -2000.2086 545.1143 283.38 866.35 374 -1456.4146 -1998.6397 542.2250 281.88 534.63 375 -1455.1289 -2017.2671 562.1382 292.23 2289.45 376 -1449.8252 -1998.1985 548.3733 285.07 3648.58 377 -1452.8535 -2005.5019 552.6484 287.30 2300.09 378 -1452.6391 -2001.1920 548.5529 285.17 339.47 379 -1456.9412 -2010.8051 553.8640 287.93 945.10 380 -1452.7267 -2014.0262 561.2996 291.79 2640.76 381 -1451.0382 -2004.6210 553.5828 287.78 3176.34 382 -1454.4628 -2009.7461 555.2832 288.67 1185.69 383 -1453.6334 -2007.9967 554.3633 288.19 54.78 384 -1456.7958 -2036.1054 579.3095 301.16 1064.02 385 -1451.6828 -2027.0104 575.3276 299.09 2461.64 386 -1450.1323 -2029.9473 579.8150 301.42 1858.23 387 -1449.7366 -2026.9146 577.1780 300.05 -85.60 388 -1454.0414 -2032.6316 578.5902 300.78 20.88 389 -1453.9701 -2043.9600 589.9899 306.71 1505.56 390 -1452.5953 -2033.8670 581.2717 302.18 2257.69 391 -1451.6779 -2031.3720 579.6942 301.36 814.49 392 -1450.8521 -2015.9620 565.1099 293.78 -26.98 393 -1451.3519 -2031.2855 579.9337 301.48 1017.40 394 -1446.1059 -2025.9079 579.8020 301.41 2102.79 395 -1442.7629 -2019.9643 577.2014 300.06 1558.23 396 -1439.5767 -2007.2399 567.6631 295.10 113.50 397 -1443.3383 -1998.1329 554.7946 288.41 516.90 398 -1441.6047 -2007.0082 565.4034 293.93 1948.44 399 -1441.9866 -1998.6786 556.6921 289.40 2573.99 400 -1439.8637 -2004.5467 564.6830 293.55 1135.61 Average Values for the Last 100 Out of 400 Dynamics Steps Simulation Time 0.8000 Picosecond Total Energy -1450.6766 Kcal/mole (+/- 6.1068) Potential Energy -2009.9552 Kcal/mole (+/- 14.2702) Kinetic Energy 559.2787 Kcal/mole (+/- 16.2234) Temperature 290.74 Kelvin (+/- 8.43) Pressure 1031.52 Atmosphere (+/- 1812.71) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 400 Dynamics Steps Current Time 0.8000 Picosecond Current Potential -2004.5467 Kcal/mole Current Kinetic 564.6830 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 8 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 401 -1438.7686 -1992.3516 553.5830 287.78 38.98 402 -1440.9728 -2011.4141 570.4413 296.55 880.12 403 -1437.5614 -2019.0233 581.4619 302.28 1840.19 404 -1430.9539 -2024.9540 594.0001 308.79 1829.53 405 -1433.1607 -2020.5859 587.4252 305.38 19.14 406 -1434.1076 -1997.5142 563.4067 292.89 -504.75 407 -1436.2321 -2011.0940 574.8619 298.84 552.88 408 -1436.3919 -1993.5954 557.2036 289.66 1746.91 409 -1439.7353 -2001.6212 561.8859 292.10 1103.24 410 -1436.5195 -1986.5170 549.9975 285.92 -470.71 411 -1439.7090 -1990.3286 550.6195 286.24 -355.56 412 -1439.8567 -2004.0197 564.1631 293.28 384.04 413 -1438.3356 -2002.8347 564.4991 293.46 1019.27 414 -1436.2494 -2021.6400 585.3905 304.32 -274.16 415 -1436.6718 -2002.0416 565.3698 293.91 -1218.91 416 -1437.9154 -2024.7424 586.8270 305.06 -953.93 417 -1433.7833 -2012.2523 578.4690 300.72 -121.35 418 -1430.7601 -2018.9260 588.1659 305.76 247.22 419 -1432.2499 -2011.2664 579.0166 301.00 -1211.12 420 -1428.8819 -2002.7108 573.8289 298.31 -1150.85 421 -1427.2182 -2015.1244 587.9062 305.63 -477.44 422 -1422.9157 -1990.9578 568.0422 295.30 560.86 423 -1421.4004 -2015.7716 594.3712 308.99 -89.75 424 -1424.8091 -1989.0318 564.2227 293.31 -992.83 425 -1421.3619 -2014.0956 592.7337 308.14 -356.91 426 -1422.6391 -2012.3736 589.7345 306.58 298.54 427 -1425.4303 -2008.7950 583.3647 303.26 995.64 428 -1425.9045 -2020.4600 594.5555 309.08 -291.47 429 -1424.0540 -1996.9992 572.9451 297.85 -614.23 430 -1420.0028 -2021.8972 601.8945 312.90 -43.64 431 -1423.0891 -1996.9316 573.8425 298.31 909.06 432 -1426.1955 -1998.8077 572.6123 297.68 985.91 433 -1427.6508 -1983.6353 555.9845 289.03 -389.63 434 -1426.6762 -1975.8432 549.1671 285.49 -187.31 435 -1425.0545 -1995.1781 570.1236 296.38 442.07 436 -1426.0684 -1972.5109 546.4425 284.07 1067.34 437 -1427.7401 -1992.1651 564.4250 293.42 -70.30 438 -1427.7685 -1974.4655 546.6969 284.20 -1306.85 439 -1425.9832 -1987.6936 561.7104 292.01 -403.62 440 -1424.2942 -1989.2727 564.9786 293.71 703.01 441 -1421.0319 -1979.1756 558.1437 290.15 829.65 442 -1422.0815 -1982.6023 560.5208 291.39 -1138.34 443 -1420.3766 -1973.2838 552.9072 287.43 -1319.60 444 -1417.5194 -1995.1659 577.6464 300.29 138.70 445 -1417.3177 -1973.2247 555.9070 288.99 1277.97 446 -1418.0748 -1990.4049 572.3301 297.53 406.38 447 -1420.1672 -1976.6966 556.5293 289.31 -1729.37 448 -1414.5265 -1987.8008 573.2743 298.02 -1009.74 449 -1415.3350 -2003.9939 588.6590 306.02 808.13 450 -1415.8518 -1981.7518 565.8999 294.19 1629.54 Instantaneous Values for Frame Saved at 450 Dynamics Steps Current Time 0.9000 Picosecond Current Potential -1981.7518 Kcal/mole Current Kinetic 565.8999 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 9 Coordinate File cationr.arc 451 -1419.5795 -1998.4162 578.8367 300.91 -926.99 452 -1417.1135 -1972.9522 555.8387 288.96 -2061.74 453 -1416.5539 -2003.0724 586.5186 304.90 -490.74 454 -1415.1514 -1991.8470 576.6956 299.80 1251.93 455 -1414.1123 -1998.6255 584.5132 303.86 864.87 456 -1414.3445 -1995.7196 581.3751 302.23 -2320.74 457 -1417.6066 -1985.9156 568.3090 295.44 -2429.41 458 -1418.9266 -2018.7617 599.8350 311.83 -575.12 459 -1420.5088 -1989.0708 568.5620 295.57 1029.34 460 -1427.2281 -2013.8610 586.6330 304.96 -600.72 461 -1424.6667 -1989.9198 565.2531 293.85 -3231.59 462 -1424.9119 -1996.3288 571.4169 297.05 -2105.24 463 -1428.4907 -2016.5871 588.0963 305.72 -145.92 464 -1427.6385 -1991.4546 563.8161 293.10 939.65 465 -1429.2153 -2018.8613 589.6460 306.53 -1339.30 466 -1427.0644 -1990.3663 563.3019 292.84 -3107.14 467 -1423.1727 -2012.3433 589.1706 306.28 -1655.03 468 -1417.5194 -2008.6994 591.1800 307.33 370.46 469 -1420.9053 -1994.3437 573.4384 298.10 1075.38 470 -1418.1877 -2013.6680 595.4803 309.56 -1692.76 471 -1418.6284 -1985.7912 567.1628 294.84 -2889.31 472 -1415.7289 -2011.0921 595.3631 309.50 -1627.61 473 -1411.6975 -1984.0632 572.3658 297.55 534.32 474 -1414.0170 -1995.8419 581.8248 302.46 829.14 475 -1417.4471 -1984.8664 567.4193 294.98 -2118.06 476 -1418.8183 -1976.0788 557.2605 289.69 -2787.25 477 -1417.2716 -1997.8942 580.6226 301.84 -1505.56 478 -1415.4134 -1972.1277 556.7143 289.41 914.85 479 -1417.2782 -2005.0889 587.8107 305.58 182.01 480 -1415.1530 -1992.3855 577.2325 300.08 -2645.37 481 -1415.8624 -2016.7010 600.8385 312.35 -3167.36 482 -1417.0804 -2017.2416 600.1612 312.00 -1533.94 483 -1417.2029 -2000.1287 582.9259 303.04 942.33 484 -1417.2131 -2016.5875 599.3744 311.59 -481.37 485 -1416.1109 -1985.4752 569.3643 295.99 -2750.30 486 -1415.8588 -2006.4041 590.5454 307.00 -2896.77 487 -1415.6054 -1988.8885 573.2832 298.02 -673.93 488 -1416.3962 -1994.7719 578.3757 300.67 1276.30 489 -1416.0237 -1995.9313 579.9076 301.47 -326.03 490 -1412.8702 -1992.0253 579.1551 301.08 -2134.92 491 -1410.3885 -2015.5764 605.1879 314.61 -2561.59 492 -1408.7304 -1992.8220 584.0916 303.64 -72.11 493 -1409.9922 -2008.5288 598.5366 311.15 1559.34 494 -1411.2495 -1991.9857 580.7362 301.90 -12.34 495 -1410.4222 -2000.0419 589.6197 306.52 -1788.31 496 -1408.2772 -1992.9176 584.6404 303.93 -1524.22 497 -1404.6011 -1979.1151 574.5140 298.66 1310.61 498 -1401.2905 -1992.2922 591.0017 307.24 2322.20 499 -1401.1315 -1980.8410 579.7095 301.36 533.15 500 -1401.9624 -1990.4495 588.4871 305.93 -1443.21 Average Values for the Last 100 Out of 500 Dynamics Steps Simulation Time 1.0000 Picosecond Total Energy -1422.0998 Kcal/mole (+/- 9.0981) Potential Energy -1998.1031 Kcal/mole (+/- 13.9571) Kinetic Energy 576.0034 Kcal/mole (+/- 14.2146) Temperature 299.44 Kelvin (+/- 7.39) Pressure -376.54 Atmosphere (+/- 1327.36) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 500 Dynamics Steps Current Time 1.0000 Picosecond Current Potential -1990.4495 Kcal/mole Current Kinetic 588.4871 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 10 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 501 -1397.9338 -1992.0255 594.0917 308.84 -688.30 502 -1398.8275 -1982.9192 584.0917 303.64 2114.71 503 -1403.0591 -1996.9476 593.8885 308.74 2218.55 504 -1403.5509 -1987.3503 583.7994 303.49 -129.21 505 -1405.1593 -1996.0691 590.9098 307.19 -1611.45 506 -1405.1877 -1985.9013 580.7136 301.89 -322.84 507 -1404.7834 -1990.4338 585.6504 304.45 1970.66 508 -1407.3357 -1998.3300 590.9943 307.23 1460.99 509 -1406.1853 -1996.3077 590.1224 306.78 -518.13 510 -1408.5239 -2011.9343 603.4103 313.69 -2006.65 511 -1408.8660 -2002.6220 593.7559 308.67 -409.20 512 -1408.9643 -2018.9239 609.9596 317.09 1711.92 513 -1401.9233 -2014.1259 612.2026 318.26 1070.92 514 -1406.9408 -2013.8860 606.9452 315.52 -977.54 515 -1406.0842 -2011.9722 605.8880 314.97 -1748.04 516 -1407.2908 -1993.9591 586.6683 304.98 406.11 517 -1412.6851 -2004.5956 591.9105 307.71 2526.11 518 -1413.6201 -1991.6193 577.9992 300.48 1516.05 519 -1412.3836 -1996.7130 584.3295 303.77 -1079.64 520 -1412.1366 -2007.8620 595.7254 309.69 -1716.70 521 -1411.4453 -2001.0546 589.6092 306.51 1151.93 522 -1409.2059 -2012.8841 603.6782 313.83 2477.15 523 -1413.9597 -1991.8584 577.8987 300.42 623.98 524 -1413.5768 -2006.7649 593.1881 308.37 -1829.76 525 -1410.4942 -1996.3194 585.8252 304.54 -1085.83 526 -1409.1077 -2001.9285 592.8208 308.18 2281.27 527 -1410.9027 -1988.8670 577.9643 300.46 2709.07 528 -1411.1259 -1969.2862 558.1603 290.16 382.81 529 -1409.2408 -1983.9507 574.7099 298.77 -2020.34 530 -1406.2334 -1976.0715 569.8380 296.23 -226.50 531 -1405.2968 -1996.3128 591.0159 307.24 2598.37 532 -1404.3382 -1974.1723 569.8342 296.23 2032.92 533 -1405.6668 -1982.1370 576.4703 299.68 -825.10 534 -1402.7400 -1992.1723 589.4323 306.42 -2297.74 535 -1399.3923 -1995.6671 596.2749 309.98 441.73 536 -1402.4559 -2015.0289 612.5730 318.45 2674.12 537 -1404.7382 -1991.8788 587.1405 305.23 1502.34 538 -1405.9659 -2001.3095 595.3436 309.49 -1606.54 539 -1404.2931 -2002.8458 598.5527 311.16 -2006.04 540 -1400.1763 -2014.9236 614.7473 319.58 1299.10 541 -1398.3909 -2011.1375 612.7466 318.54 2721.74 542 -1399.0204 -1983.3747 584.3543 303.78 883.24 543 -1400.2610 -1996.1813 595.9203 309.79 -1755.58 544 -1400.3864 -1987.6245 587.2381 305.28 -843.10 545 -1405.2543 -2007.0760 601.8218 312.86 2400.22 546 -1405.1236 -2012.6630 607.5393 315.83 2770.17 547 -1403.0290 -1997.0311 594.0020 308.79 208.81 548 -1406.1029 -2000.3570 594.2541 308.93 -1685.10 549 -1400.7296 -1999.0732 598.3436 311.05 483.92 550 -1402.9324 -1999.8536 596.9212 310.31 3258.92 Instantaneous Values for Frame Saved at 550 Dynamics Steps Current Time 1.1000 Picosecond Current Potential -1999.8536 Kcal/mole Current Kinetic 596.9212 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 11 Coordinate File cationr.arc 551 -1403.7988 -1984.5487 580.7499 301.91 2675.20 552 -1408.1352 -1969.0144 560.8792 291.58 23.96 553 -1406.8330 -1965.7308 558.8978 290.55 -648.16 554 -1402.8163 -1960.0222 557.2059 289.67 2290.32 555 -1401.7170 -1965.9648 564.2478 293.33 4428.14 556 -1400.3935 -1962.3240 561.9305 292.12 2552.06 557 -1403.5097 -1962.7921 559.2825 290.75 -239.74 558 -1402.8314 -1976.8874 574.0559 298.43 -118.66 559 -1405.9491 -1985.7413 579.7922 301.41 2727.45 560 -1405.7398 -1999.5199 593.7802 308.68 3837.47 561 -1407.0312 -1995.4023 588.3711 305.87 1172.65 562 -1407.0087 -1990.2515 583.2429 303.20 -1144.08 563 -1401.7701 -1998.8281 597.0580 310.38 -32.39 564 -1400.7596 -1986.4076 585.6480 304.45 3225.40 565 -1402.4972 -1989.7430 587.2458 305.28 3850.16 566 -1397.8753 -1986.4110 588.5358 305.95 756.60 567 -1397.0787 -1975.5304 578.4517 300.71 -953.27 568 -1395.3407 -1997.2716 601.9310 312.92 747.05 569 -1391.2767 -1984.3709 593.0942 308.32 3970.23 570 -1398.1023 -2002.9686 604.8664 314.44 3385.53 571 -1396.1056 -1974.1972 578.0916 300.52 -124.97 572 -1395.0752 -1986.3968 591.3217 307.40 -730.95 573 -1394.5443 -1995.1114 600.5671 312.21 1572.32 574 -1393.5216 -1970.6734 577.1518 300.04 4576.08 575 -1395.8244 -1999.7968 603.9724 313.98 2762.66 576 -1393.6239 -1960.4492 566.8253 294.67 -255.83 577 -1388.3768 -1989.0277 600.6509 312.25 -387.95 578 -1383.9835 -1973.5404 589.5569 306.48 2191.37 579 -1386.5148 -1980.2104 593.6956 308.64 4206.39 580 -1388.6157 -1978.4945 589.8787 306.65 1358.18 581 -1392.3828 -1952.6065 560.2237 291.24 -648.67 582 -1390.8864 -1977.7453 586.8589 305.08 -239.05 583 -1392.4018 -1949.8538 557.4520 289.79 2861.92 584 -1391.6961 -1980.1857 588.4896 305.93 3759.95 585 -1386.5290 -1952.5646 566.0355 294.26 883.76 586 -1385.7269 -1972.0263 586.2994 304.79 -969.61 587 -1385.4506 -1988.7090 603.2584 313.61 -426.81 588 -1382.7308 -1982.3448 599.6140 311.71 2642.99 589 -1380.3253 -2013.1844 632.8591 328.99 2272.91 590 -1380.2684 -1991.1827 610.9142 317.59 -308.54 591 -1383.5598 -2018.2803 634.7205 329.96 -1994.57 592 -1387.8913 -2003.4668 615.5754 320.01 -293.23 593 -1387.8018 -2016.0211 628.2193 326.58 2375.20 594 -1387.3672 -1996.9717 609.6045 316.91 1331.51 595 -1386.6904 -1991.6357 604.9452 314.48 -975.44 596 -1387.1367 -1998.7734 611.6367 317.96 -1976.65 597 -1383.4836 -1985.8231 602.3395 313.13 821.72 598 -1382.3492 -2004.3069 621.9577 323.33 2444.40 599 -1385.7073 -1976.5698 590.8626 307.16 809.64 600 -1385.2417 -1996.3325 611.0908 317.68 -1480.65 Average Values for the Last 100 Out of 600 Dynamics Steps Simulation Time 1.2000 Picosecond Total Energy -1399.7531 Kcal/mole (+/- 8.9354) Potential Energy -1990.8052 Kcal/mole (+/- 15.5424) Kinetic Energy 591.0521 Kcal/mole (+/- 16.3483) Temperature 307.26 Kelvin (+/- 8.50) Pressure 790.72 Atmosphere (+/- 1794.39) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 600 Dynamics Steps Current Time 1.2000 Picosecond Current Potential -1996.3325 Kcal/mole Current Kinetic 611.0908 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 12 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 601 -1383.4116 -1986.5835 603.1719 313.56 -1093.21 602 -1379.0291 -1987.0800 608.0509 316.10 1795.97 603 -1377.6085 -1992.1187 614.5102 319.46 2001.09 604 -1379.5710 -1969.8779 590.3070 306.87 261.53 605 -1381.6929 -1983.0252 601.3323 312.61 -1478.24 606 -1383.7696 -1967.9124 584.1428 303.67 196.48 607 -1384.2057 -1990.1972 605.9916 315.03 2344.95 608 -1383.8509 -1972.8633 589.0124 306.20 1632.67 609 -1388.6438 -1987.6955 599.0517 311.42 -92.51 610 -1388.7923 -1992.9847 604.1924 314.09 -1024.36 611 -1387.4684 -1981.0364 593.5680 308.57 957.31 612 -1387.8577 -2003.2388 615.3811 319.91 1963.77 613 -1388.7046 -1978.9462 590.2416 306.84 1050.51 614 -1388.3957 -1988.8708 600.4751 312.16 -418.57 615 -1386.5469 -1972.0699 585.5230 304.39 -447.14 616 -1384.8992 -1965.0122 580.1130 301.57 1406.79 617 -1383.8537 -1962.4811 578.6273 300.80 1876.96 618 -1387.1819 -1951.4065 564.2246 293.31 1062.69 619 -1389.0053 -1970.8530 581.8477 302.48 -423.32 620 -1388.6205 -1956.8860 568.2654 295.42 -70.39 621 -1392.0484 -1970.8272 578.7788 300.88 1394.07 622 -1395.5921 -1971.6792 576.0871 299.48 1533.41 623 -1400.8908 -1968.3672 567.4764 295.01 748.81 624 -1398.7137 -1983.4993 584.7856 304.00 -608.28 625 -1394.4307 -1969.7247 575.2941 299.07 -106.81 626 -1397.0304 -1981.0457 584.0154 303.60 1129.58 627 -1394.9767 -1967.6051 572.6284 297.68 1638.22 628 -1393.4333 -1981.3542 587.9209 305.63 718.10 629 -1391.6439 -1978.9882 587.3443 305.33 -833.03 630 -1390.3658 -1983.5804 593.2146 308.39 -231.35 631 -1392.0544 -1989.6351 597.5807 310.66 1137.51 632 -1390.8810 -1975.0318 584.1508 303.67 1981.91 633 -1393.5330 -1989.2666 595.7337 309.70 322.62 634 -1393.1383 -1978.7956 585.6572 304.46 -1355.16 635 -1397.4508 -1989.2230 591.7722 307.64 -788.08 636 -1390.7380 -1978.9101 588.1721 305.76 1234.20 637 -1389.6274 -1980.2161 590.5887 307.02 1758.46 638 -1392.4709 -1987.0509 594.5800 309.10 -514.61 639 -1397.7347 -1983.9379 586.2032 304.74 -1981.91 640 -1401.1748 -1988.2766 587.1019 305.21 -682.63 641 -1401.0923 -1978.2689 577.1766 300.05 1791.74 642 -1401.7731 -1977.9367 576.1636 299.52 2028.51 643 -1401.5657 -1977.1478 575.5821 299.22 -378.49 644 -1402.2985 -1972.5852 570.2868 296.47 -1722.32 645 -1402.2336 -1970.8224 568.5888 295.58 -114.27 646 -1405.8291 -1969.2148 563.3857 292.88 2180.32 647 -1402.4110 -1974.0466 571.6356 297.17 1867.96 648 -1402.6477 -1979.4058 576.7581 299.83 -569.83 649 -1409.2007 -1984.6165 575.4159 299.13 -1836.93 650 -1406.7383 -1977.9854 571.2471 296.97 -182.69 Instantaneous Values for Frame Saved at 650 Dynamics Steps Current Time 1.3000 Picosecond Current Potential -1977.9854 Kcal/mole Current Kinetic 571.2471 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 13 Coordinate File cationr.arc 651 -1407.1687 -1973.0904 565.9216 294.20 2124.21 652 -1409.2631 -1974.4460 565.1829 293.81 1899.11 653 -1412.3138 -1985.3781 573.0642 297.91 -777.53 654 -1409.4439 -1980.9632 571.5194 297.11 -1905.76 655 -1408.4406 -1982.2272 573.7866 298.29 95.44 656 -1407.1110 -1976.9435 569.8325 296.23 2228.80 657 -1404.2542 -1978.8979 574.6437 298.73 1786.92 658 -1400.2272 -1991.5234 591.2962 307.39 -825.67 659 -1397.9538 -1982.1402 584.1864 303.69 -1437.62 660 -1393.0898 -1985.5060 592.4162 307.97 707.27 661 -1391.6410 -1971.8305 580.1894 301.61 2722.78 662 -1397.8748 -1981.2031 583.3283 303.25 1879.20 663 -1402.7572 -1991.3269 588.5697 305.97 -956.65 664 -1399.8421 -1988.5129 588.6708 306.02 -1055.92 665 -1394.7913 -1987.9558 593.1645 308.36 1062.36 666 -1391.0498 -1967.2882 576.2384 299.56 2808.71 667 -1392.7670 -1990.7831 598.0161 310.88 1497.69 668 -1393.5946 -1980.4173 586.8227 305.06 -1189.21 669 -1392.8341 -1977.0923 584.2582 303.73 -1203.07 670 -1393.6487 -1969.9566 576.3078 299.60 929.68 671 -1391.5903 -1956.6396 565.0493 293.74 2609.11 672 -1397.4407 -1977.3613 579.9206 301.47 808.73 673 -1396.8900 -1973.3813 576.4912 299.69 -1346.15 674 -1398.8251 -1982.6487 583.8235 303.50 -1205.36 675 -1399.0482 -1972.4955 573.4474 298.11 863.54 676 -1396.8277 -1974.9759 578.1482 300.55 2002.08 677 -1400.9743 -1982.8718 581.8975 302.50 293.08 678 -1404.4523 -1983.8053 579.3530 301.18 -1117.07 679 -1405.3209 -1990.1348 584.8139 304.02 -693.81 680 -1409.5599 -1973.5003 563.9404 293.17 975.12 681 -1406.2750 -1974.8638 568.5888 295.58 1684.93 682 -1406.7684 -1969.1626 562.3942 292.36 466.41 683 -1406.1645 -1965.1072 558.9427 290.57 -568.79 684 -1408.3163 -1972.9543 564.6380 293.53 -482.40 685 -1411.6570 -1957.7505 546.0936 283.89 868.70 686 -1414.1132 -1974.5746 560.4614 291.36 1348.48 687 -1416.3490 -1973.6880 557.3389 289.74 238.08 688 -1416.1808 -1986.0047 569.8240 296.23 -791.38 689 -1416.0648 -1986.9367 570.8719 296.77 -1105.47 690 -1415.1989 -1978.8775 563.6786 293.03 293.64 691 -1414.8374 -1997.4120 582.5746 302.85 793.69 692 -1408.9095 -1982.9794 574.0698 298.43 113.26 693 -1411.2149 -2000.7159 589.5010 306.45 -1125.39 694 -1407.8684 -1988.1938 580.3254 301.68 -1227.25 695 -1405.4201 -1984.4158 578.9957 300.99 410.66 696 -1404.4819 -1985.6993 581.2175 302.15 984.36 697 -1406.8243 -1973.6467 566.8224 294.67 444.17 698 -1410.2909 -1988.8764 578.5855 300.78 -1283.55 699 -1412.6868 -1967.6757 554.9889 288.51 -987.45 700 -1405.1224 -1976.3153 571.1929 296.94 1066.67 Average Values for the Last 100 Out of 700 Dynamics Steps Simulation Time 1.4000 Picosecond Total Energy -1398.3257 Kcal/mole (+/- 9.4984) Potential Energy -1978.9133 Kcal/mole (+/- 9.3922) Kinetic Energy 580.5876 Kcal/mole (+/- 12.9009) Temperature 301.82 Kelvin (+/- 6.71) Pressure 357.83 Atmosphere (+/- 1252.25) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 700 Dynamics Steps Current Time 1.4000 Picosecond Current Potential -1976.3153 Kcal/mole Current Kinetic 571.1929 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 14 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 701 -1405.9417 -1957.1584 551.2167 286.55 1905.51 702 -1404.0026 -1969.7939 565.7913 294.13 809.46 703 -1406.2931 -1969.2080 562.9149 292.63 -1170.62 704 -1403.7769 -1961.8808 558.1038 290.13 -71.87 705 -1400.1891 -1971.0065 570.8174 296.74 1651.25 706 -1401.1527 -1948.6568 547.5041 284.62 2237.87 707 -1403.9085 -1981.0190 577.1105 300.01 349.20 708 -1404.5884 -1964.6277 560.0394 291.14 -1143.42 709 -1407.4787 -1980.1333 572.6546 297.70 236.59 710 -1407.7000 -1974.3048 566.6047 294.55 1991.25 711 -1407.1422 -1963.3987 556.2565 289.17 2270.72 712 -1406.9052 -1988.1823 581.2771 302.18 -160.27 713 -1406.7867 -1976.6449 569.8582 296.24 -956.48 714 -1399.6271 -1992.0459 592.4188 307.97 340.20 715 -1399.7425 -1973.6170 573.8745 298.33 2170.29 716 -1406.6266 -1986.7138 580.0873 301.56 2059.93 717 -1404.4833 -1988.1678 583.6845 303.43 -413.67 718 -1405.8715 -1992.1474 586.2759 304.78 -813.80 719 -1406.4164 -2006.3846 599.9681 311.90 792.14 720 -1406.1775 -1986.6880 580.5105 301.78 2764.99 721 -1410.8037 -2000.5162 589.7125 306.56 1837.77 722 -1411.6153 -1989.3727 577.7574 300.35 -611.62 723 -1406.0779 -1988.6478 582.5699 302.85 -657.20 724 -1407.6652 -1976.6379 568.9727 295.78 1592.72 725 -1409.0295 -1962.5637 553.5341 287.76 3507.06 726 -1411.0478 -1971.2800 560.2322 291.24 1663.18 727 -1408.7983 -1966.9132 558.1149 290.14 -842.68 728 -1409.0382 -1973.3090 564.2708 293.34 -177.52 729 -1411.3372 -1968.9442 557.6070 289.87 2408.82 730 -1406.3392 -1963.5958 557.2566 289.69 3470.76 731 -1401.0039 -1975.4330 574.4290 298.62 1135.86 732 -1398.6339 -1976.0611 577.4273 300.18 -981.17 733 -1394.6484 -1977.0849 582.4365 302.78 151.12 734 -1393.6122 -1960.6915 567.0794 294.80 2722.80 735 -1395.8012 -1953.5682 557.7670 289.96 3260.06 736 -1398.6541 -1967.8674 569.2132 295.91 374.36 737 -1396.8910 -1959.0664 562.1754 292.25 -1197.07 738 -1396.8785 -1981.3367 584.4582 303.83 537.02 739 -1394.6174 -1964.4914 569.8740 296.25 2714.78 740 -1392.5921 -1975.9378 583.3457 303.26 2053.65 741 -1394.6200 -1982.1931 587.5730 305.45 -1058.83 742 -1395.5808 -1978.6126 583.0318 303.09 -1560.42 743 -1396.9680 -1992.7444 595.7764 309.72 174.70 744 -1398.1730 -1966.0379 567.8649 295.21 2429.00 745 -1400.6512 -1986.9874 586.3362 304.81 1094.39 746 -1400.1615 -1966.2649 566.1034 294.29 -1518.02 747 -1399.2673 -1983.2322 583.9649 303.58 -1154.87 748 -1396.4910 -1968.1002 571.6093 297.15 814.92 749 -1398.6661 -1960.9979 562.3318 292.33 2233.52 750 -1394.5055 -1980.1049 585.5994 304.43 35.48 Instantaneous Values for Frame Saved at 750 Dynamics Steps Current Time 1.5000 Picosecond Current Potential -1980.1049 Kcal/mole Current Kinetic 585.5994 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 15 Coordinate File cationr.arc 751 -1394.9329 -1959.3465 564.4136 293.41 -1463.51 752 -1394.9152 -1995.2891 600.3739 312.11 -806.49 753 -1395.1834 -1964.6386 569.4551 296.03 1291.33 754 -1394.1322 -1988.2343 594.1022 308.85 1663.10 755 -1394.9285 -1979.7460 584.8175 304.02 -1002.92 756 -1394.3187 -1977.8925 583.5738 303.37 -1486.83 757 -1387.0469 -1987.1061 600.0592 311.94 -373.78 758 -1387.4131 -1952.2093 564.7961 293.61 1918.60 759 -1389.4847 -1983.3900 593.9053 308.74 910.23 760 -1386.6817 -1960.9703 574.2886 298.55 -1141.15 761 -1382.3471 -1984.7365 602.3893 313.16 -1104.07 762 -1379.4206 -1972.8407 593.4201 308.49 363.47 763 -1380.9884 -1973.1912 592.2028 307.86 1660.23 764 -1381.4983 -1983.3202 601.8219 312.86 -528.50 765 -1384.9053 -1971.4231 586.5178 304.90 -1861.29 766 -1387.7706 -1991.6712 603.9006 313.94 -1053.62 767 -1387.7579 -1955.1918 567.4338 294.98 958.74 768 -1386.8865 -1965.7735 578.8870 300.94 1185.09 769 -1391.1571 -1965.2875 574.1305 298.46 -1030.19 770 -1388.3816 -1969.7019 581.3203 302.20 -1701.77 771 -1389.1875 -1971.7091 582.5216 302.83 -651.39 772 -1390.9956 -1955.5168 564.5212 293.47 1370.67 773 -1394.3728 -1972.8322 578.4593 300.71 394.49 774 -1394.9983 -1961.2970 566.2987 294.39 -1483.37 775 -1391.2648 -1989.8780 598.6133 311.19 -1713.94 776 -1388.8578 -1966.6543 577.7965 300.37 -247.88 777 -1392.3803 -1964.7163 572.3361 297.53 998.50 778 -1391.2513 -1967.7909 576.5396 299.72 -347.38 779 -1392.5990 -1970.6867 578.0877 300.52 -1476.91 780 -1393.4363 -1985.3354 591.8991 307.70 -1623.85 781 -1391.7156 -1955.7064 563.9909 293.19 -155.54 782 -1389.6967 -1965.0854 575.3888 299.12 437.94 783 -1389.5548 -1963.2624 573.7076 298.24 -649.78 784 -1390.7526 -1980.0819 589.3293 306.37 -1572.09 785 -1392.7099 -1984.6749 591.9649 307.74 -1721.32 786 -1393.0623 -1971.2437 578.1814 300.57 -587.60 787 -1391.7843 -1982.4077 590.6234 307.04 -501.69 788 -1393.9853 -1978.9279 584.9426 304.09 -1355.31 789 -1394.9852 -1986.3648 591.3796 307.43 -1978.39 790 -1395.7226 -1971.2856 575.5631 299.21 -1578.68 791 -1394.8507 -1953.8048 558.9541 290.58 -390.00 792 -1397.7100 -1954.0548 556.3448 289.22 -558.39 793 -1394.2621 -1954.7612 560.4991 291.38 -1020.11 794 -1398.2980 -1969.8860 571.5880 297.14 -1448.85 795 -1399.3306 -1961.3823 562.0517 292.19 -1299.39 796 -1397.0814 -1961.2512 564.1698 293.29 -684.10 797 -1393.7365 -1978.6591 584.9225 304.07 -762.18 798 -1395.0190 -1982.7449 587.7259 305.53 -1031.35 799 -1396.2640 -1994.0993 597.8353 310.79 -1303.10 800 -1399.6038 -1971.5203 571.9165 297.31 -1114.78 Average Values for the Last 100 Out of 800 Dynamics Steps Simulation Time 1.6000 Picosecond Total Energy -1397.0460 Kcal/mole (+/- 7.4034) Potential Energy -1973.5996 Kcal/mole (+/- 11.9938) Kinetic Energy 576.5536 Kcal/mole (+/- 13.2218) Temperature 299.72 Kelvin (+/- 6.87) Pressure 116.43 Atmosphere (+/- 1436.56) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 800 Dynamics Steps Current Time 1.6000 Picosecond Current Potential -1971.5203 Kcal/mole Current Kinetic 571.9165 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 16 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 801 -1398.8737 -1970.3515 571.4778 297.09 -427.93 802 -1396.6125 -1972.1926 575.5801 299.22 -505.40 803 -1399.0846 -1959.7562 560.6715 291.47 -266.20 804 -1398.8862 -1974.1153 575.2292 299.04 -305.26 805 -1399.0768 -1947.0155 547.9387 284.85 -177.26 806 -1389.3410 -1954.1639 564.8228 293.63 -86.46 807 -1389.7232 -1959.5061 569.7829 296.20 -365.12 808 -1388.5012 -1964.5994 576.0982 299.49 263.35 809 -1389.0039 -1969.8822 580.8783 301.97 206.09 810 -1391.6610 -1950.9652 559.3042 290.76 86.79 811 -1392.2046 -1973.1199 580.9153 301.99 -723.35 812 -1392.0940 -1964.7183 572.6242 297.68 -138.81 813 -1392.0619 -1984.8141 592.7522 308.15 1379.46 814 -1397.1790 -1966.2819 569.1030 295.85 1103.86 815 -1394.4719 -1967.5241 573.0522 297.90 -108.21 816 -1394.7613 -1977.4247 582.6634 302.90 -1250.32 817 -1394.0119 -1971.0326 577.0206 299.97 441.88 818 -1394.6850 -1994.3980 599.7131 311.76 1859.85 819 -1388.6369 -1968.0601 579.4232 301.22 1262.42 820 -1391.3768 -1973.4937 582.1169 302.62 -633.01 821 -1390.2917 -1969.5810 579.2893 301.15 -824.15 822 -1392.6586 -1984.1273 591.4688 307.48 1426.82 823 -1399.2186 -1984.4595 585.2409 304.24 2299.41 824 -1397.8597 -1968.1639 570.3042 296.48 897.92 825 -1398.8697 -1968.7925 569.9228 296.28 -1330.38 826 -1400.2027 -1961.7040 561.5013 291.90 -444.69 827 -1398.4044 -1974.4285 576.0240 299.45 1971.62 828 -1396.8177 -1956.6772 559.8595 291.05 2124.77 829 -1399.1356 -1956.9787 557.8431 290.00 -271.83 830 -1399.2109 -1951.8007 552.5898 287.27 -1780.88 831 -1396.7482 -1962.9691 566.2210 294.35 185.87 832 -1395.2065 -1969.1127 573.9063 298.35 2104.75 833 -1397.4133 -1955.1770 557.7637 289.96 1187.83 834 -1396.0264 -1954.7184 558.6920 290.44 -1629.43 835 -1395.3259 -1953.7390 558.4131 290.29 -1682.90 836 -1398.7377 -1973.1547 574.4170 298.61 948.43 837 -1398.7081 -1968.7598 570.0517 296.34 2167.31 838 -1401.3662 -1970.6414 569.2752 295.94 -53.78 839 -1403.9240 -1969.0598 565.1358 293.79 -2704.58 840 -1403.2235 -1983.3345 580.1110 301.57 -1575.21 841 -1404.2317 -2001.1390 596.9074 310.31 1069.40 842 -1406.7586 -1987.0590 580.3004 301.67 1364.23 843 -1405.2702 -1987.8948 582.6246 302.88 -1351.20 844 -1410.4859 -1974.2985 563.8127 293.10 -2846.93 845 -1413.6006 -1986.0682 572.4675 297.60 -611.36 846 -1414.5184 -1997.0104 582.4921 302.81 1831.20 847 -1413.7692 -1981.9631 568.1939 295.38 1265.05 848 -1412.3335 -1986.7755 574.4420 298.63 -1908.22 849 -1413.5137 -1979.2410 565.7272 294.10 -2336.11 850 -1415.2305 -2000.4144 585.1840 304.21 500.71 Instantaneous Values for Frame Saved at 850 Dynamics Steps Current Time 1.7000 Picosecond Current Potential -2000.4144 Kcal/mole Current Kinetic 585.1840 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 17 Coordinate File cationr.arc 851 -1415.7820 -1998.6503 582.8683 303.01 2211.29 852 -1417.4947 -1992.0368 574.5421 298.68 638.72 853 -1415.3672 -1979.1726 563.8054 293.10 -2319.11 854 -1416.3884 -1962.5647 546.1763 283.93 -1170.82 855 -1413.4136 -1981.3436 567.9300 295.24 1925.72 856 -1413.7493 -1954.1312 540.3819 280.92 2502.09 857 -1414.4654 -1968.7966 554.3312 288.17 -40.65 858 -1414.7312 -1960.0404 545.3092 283.48 -2134.78 859 -1416.4569 -1969.3848 552.9279 287.44 48.59 860 -1417.4543 -2004.5739 587.1196 305.22 2110.37 861 -1416.9771 -1986.4105 569.4334 296.02 1616.96 862 -1419.4973 -2012.4824 592.9851 308.27 -1619.22 863 -1413.6393 -1989.1528 575.5136 299.18 -2350.85 864 -1416.8225 -2007.1624 590.3399 306.89 535.40 865 -1410.5400 -2012.2085 601.6684 312.78 1897.20 866 -1410.8913 -1991.4907 580.5994 301.83 722.80 867 -1410.1698 -1995.9787 585.8089 304.54 -1999.41 868 -1411.5091 -1966.8196 555.3105 288.68 -1185.07 869 -1410.2610 -1990.5082 580.2473 301.64 1553.56 870 -1407.9202 -1969.7965 561.8763 292.09 2429.97 871 -1408.5279 -1980.0228 571.4950 297.09 566.19 872 -1409.1509 -1961.3800 552.2291 287.08 -1675.77 873 -1407.7450 -1961.6701 553.9251 287.96 28.36 874 -1405.3288 -1981.6590 576.3301 299.61 2041.07 875 -1407.9061 -1971.7615 563.8554 293.12 2094.22 876 -1414.9882 -1989.8081 574.8199 298.82 -280.62 877 -1418.7705 -1974.7980 556.0274 289.05 -1509.07 878 -1417.0078 -1991.8250 574.8172 298.82 49.73 879 -1416.6293 -1997.4528 580.8236 301.94 1909.53 880 -1414.0189 -1998.5687 584.5498 303.88 1510.51 881 -1412.0961 -1989.1723 577.0762 300.00 -968.46 882 -1411.2840 -1978.6941 567.4102 294.97 -1256.47 883 -1410.7316 -1983.1881 572.4565 297.59 840.57 884 -1410.1073 -1977.9059 567.7986 295.17 2721.02 885 -1413.0546 -1976.8027 563.7481 293.07 1399.80 886 -1414.5847 -1959.6299 545.0452 283.34 -876.34 887 -1414.4530 -1970.6504 556.1974 289.14 -424.83 888 -1414.5606 -1979.8022 565.2416 293.84 2154.18 889 -1412.3963 -1999.2026 586.8063 305.05 2784.98 890 -1414.1453 -1990.9108 576.7655 299.83 227.88 891 -1415.6386 -1984.6434 569.0047 295.80 -1441.84 892 -1415.4656 -1984.7724 569.3067 295.96 120.66 893 -1413.2177 -1998.6293 585.4116 304.33 2531.20 894 -1414.6401 -1997.4476 582.8075 302.98 1591.15 895 -1412.7133 -1984.6209 571.9076 297.31 -973.02 896 -1412.3863 -1981.7156 569.3293 295.97 -1989.97 897 -1410.1433 -1969.6089 559.4656 290.84 318.65 898 -1408.6494 -1996.2475 587.5980 305.47 2181.55 899 -1408.7214 -1981.8577 573.1362 297.95 676.61 900 -1411.7253 -1983.4796 571.7543 297.23 -1962.87 Average Values for the Last 100 Out of 900 Dynamics Steps Simulation Time 1.8000 Picosecond Total Energy -1405.9563 Kcal/mole (+/- 9.0756) Potential Energy -1977.5329 Kcal/mole (+/- 14.6850) Kinetic Energy 571.5766 Kcal/mole (+/- 12.3814) Temperature 297.14 Kelvin (+/- 6.44) Pressure 193.71 Atmosphere (+/- 1469.04) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 900 Dynamics Steps Current Time 1.8000 Picosecond Current Potential -1983.4796 Kcal/mole Current Kinetic 571.7543 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 18 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 901 -1406.7649 -1976.1439 569.3791 295.99 -2004.21 902 -1404.9450 -1979.9511 575.0061 298.92 1161.80 903 -1406.5555 -2003.2178 596.6623 310.18 2166.28 904 -1410.4080 -1986.1078 575.6998 299.28 219.40 905 -1416.3180 -1996.3862 580.0682 301.55 -2485.85 906 -1414.3660 -1982.3398 567.9738 295.26 -1482.51 907 -1416.6852 -2012.3172 595.6319 309.64 1925.60 908 -1416.6223 -2007.0807 590.4584 306.95 2139.57 909 -1413.8766 -1999.7085 585.8319 304.55 -614.74 910 -1412.0330 -1994.0494 582.0163 302.56 -2923.27 911 -1413.5528 -1976.7975 563.2448 292.81 -386.55 912 -1413.2574 -2007.9881 594.7307 309.17 2467.55 913 -1410.8018 -1984.2899 573.4881 298.13 1549.78 914 -1417.8729 -1985.3018 567.4289 294.98 -1866.13 915 -1414.2236 -1969.1809 554.9573 288.50 -2816.38 916 -1416.4723 -1977.5743 561.1020 291.69 754.38 917 -1414.4709 -2001.0627 586.5918 304.94 2712.83 918 -1414.1882 -1996.3025 582.1142 302.61 608.24 919 -1419.6708 -2005.1590 585.4882 304.37 -3189.17 920 -1413.4613 -1989.0094 575.5480 299.20 -2501.34 921 -1415.0344 -2006.5296 591.4952 307.49 1467.33 922 -1415.4518 -1998.6105 583.1587 303.16 2957.68 923 -1416.0415 -2002.3157 586.2742 304.78 -43.48 924 -1417.5644 -1984.2343 566.6699 294.59 -3311.40 925 -1417.1780 -1985.1191 567.9411 295.25 -1272.42 926 -1415.8780 -1989.1086 573.2306 298.00 2892.50 927 -1414.0406 -1986.6730 572.6324 297.69 3505.81 928 -1414.1911 -1992.8606 578.6694 300.82 -850.56 929 -1411.4679 -1973.2914 561.8235 292.07 -3181.64 930 -1407.5229 -1990.8713 583.3484 303.26 -299.25 931 -1403.5764 -1972.9649 569.3884 296.00 3744.44 932 -1407.6712 -1981.6119 573.9407 298.37 2891.91 933 -1407.7623 -1964.6631 556.9008 289.51 -1884.33 934 -1412.5968 -1956.9121 544.3153 282.96 -2871.09 935 -1405.3362 -1969.9204 564.5842 293.50 569.78 936 -1403.1370 -1957.7159 554.5789 288.30 4128.14 937 -1407.4101 -1991.4340 584.0240 303.61 1612.92 938 -1412.8624 -1976.3015 563.4392 292.91 -3213.10 939 -1408.5838 -2004.7703 596.1866 309.93 -3291.18 940 -1402.4933 -2004.3447 601.8514 312.88 577.23 941 -1401.8012 -1992.6071 590.8060 307.13 3751.36 942 -1403.9306 -2011.1653 607.2347 315.67 296.17 943 -1407.7729 -1978.7485 570.9756 296.82 -3633.72 944 -1404.8967 -1999.8414 594.9447 309.28 -2731.51 945 -1399.1791 -1960.7012 561.5220 291.91 2188.31 946 -1398.1082 -1971.2725 573.1642 297.96 4590.32 947 -1397.8864 -1965.0031 567.1166 294.82 150.36 948 -1394.9547 -1958.6655 563.7108 293.05 -3473.76 949 -1392.9594 -1990.2053 597.2459 310.48 -2255.07 950 -1389.7540 -1956.9037 567.1497 294.84 3138.32 Instantaneous Values for Frame Saved at 950 Dynamics Steps Current Time 1.9000 Picosecond Current Potential -1956.9037 Kcal/mole Current Kinetic 567.1497 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 19 Coordinate File cationr.arc 951 -1395.6698 -1979.7283 584.0585 303.63 3982.06 952 -1394.9221 -1956.1332 561.2111 291.75 -1075.76 953 -1394.9793 -1977.6024 582.6232 302.88 -4291.14 954 -1389.3408 -1985.5573 596.2165 309.95 -1697.80 955 -1391.9109 -1966.4781 574.5672 298.69 3862.15 956 -1396.2620 -1973.1076 576.8456 299.88 3243.70 957 -1396.0983 -1969.2377 573.1394 297.95 -2092.61 958 -1398.1869 -1992.0876 593.9007 308.74 -4481.83 959 -1391.6531 -1991.3214 599.6683 311.74 -421.01 960 -1391.2758 -1984.7523 593.4765 308.52 4130.81 961 -1398.6025 -1976.7977 578.1952 300.58 1885.52 962 -1400.2090 -1981.1074 580.8983 301.98 -3570.43 963 -1400.1984 -1991.9467 591.7483 307.62 -4129.58 964 -1403.1831 -1990.5300 587.3468 305.34 844.93 965 -1404.6525 -1974.3500 569.6975 296.16 3861.62 966 -1407.7366 -1976.5171 568.7805 295.68 292.24 967 -1408.9940 -1981.8119 572.8178 297.78 -4403.28 968 -1412.6313 -1996.6248 583.9936 303.59 -3026.07 969 -1410.9057 -1998.1711 587.2654 305.29 1876.97 970 -1417.3991 -1970.8774 553.4783 287.73 3184.14 971 -1419.5167 -1986.4175 566.9009 294.71 -1244.59 972 -1420.4398 -1981.7958 561.3560 291.82 -4375.08 973 -1419.7169 -1996.5443 576.8274 299.87 -1477.75 974 -1416.6097 -1981.8023 565.1926 293.82 2866.09 975 -1417.2957 -1966.9941 549.6984 285.76 2674.93 976 -1419.7534 -1970.6765 550.9231 286.40 -2283.58 977 -1415.4793 -1968.3981 552.9188 287.44 -3409.63 978 -1411.9918 -1988.4552 576.4634 299.68 432.40 979 -1415.1986 -1956.9580 541.7594 281.64 3732.42 980 -1419.6836 -1969.6862 550.0026 285.92 1458.89 981 -1420.6691 -1960.6820 540.0129 280.73 -3006.39 982 -1419.4665 -1979.0835 559.6171 290.92 -2339.91 983 -1414.9144 -1988.1553 573.2409 298.00 1505.03 984 -1414.6013 -1961.9369 547.3356 284.54 3649.28 985 -1418.5516 -1978.7947 560.2431 291.25 -278.08 986 -1419.0219 -1958.0071 538.9852 280.19 -3623.15 987 -1416.8270 -1997.0213 580.1943 301.62 -1525.41 988 -1411.1020 -1974.9838 563.8818 293.14 2675.39 989 -1412.3497 -1973.0350 560.6854 291.48 2934.36 990 -1415.5766 -1965.2498 549.6732 285.75 -2070.68 991 -1417.8357 -1963.6542 545.8185 283.75 -3843.57 992 -1412.5069 -2000.1988 587.6919 305.51 -988.75 993 -1409.7169 -1971.2703 561.5534 291.93 3076.55 994 -1410.7581 -1990.8100 580.0519 301.54 1298.34 995 -1411.3933 -1963.3058 551.9125 286.91 -3756.72 996 -1408.2148 -1989.6949 581.4800 302.29 -3979.32 997 -1408.0773 -1998.3732 590.2959 306.87 -133.72 998 -1409.9936 -1985.6425 575.6488 299.25 2840.39 999 -1410.2320 -1990.7791 580.5471 301.80 -720.98 1000 -1410.1248 -1956.4877 546.3629 284.03 -4254.90 Average Values for the Last 100 Out of 1000 Dynamics Steps Simulation Time 2.0000 Picosecond Total Energy -1409.2602 Kcal/mole (+/- 8.1765) Potential Energy -1982.3497 Kcal/mole (+/- 14.4766) Kinetic Energy 573.0895 Kcal/mole (+/- 15.4810) Temperature 297.92 Kelvin (+/- 8.05) Pressure -146.08 Atmosphere (+/- 2672.21) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1000 Dynamics Steps Current Time 2.0000 Picosecond Current Potential -1956.4877 Kcal/mole Current Kinetic 546.3629 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 20 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 1001 -1407.0569 -1993.4085 586.3516 304.82 -3299.55 1002 -1400.3926 -1970.7447 570.3521 296.50 920.33 1003 -1395.6265 -1985.0503 589.4238 306.41 2663.68 1004 -1396.6445 -1969.5735 572.9290 297.84 -1230.03 1005 -1395.9869 -1966.3596 570.3727 296.51 -3986.83 1006 -1398.8165 -1989.6910 590.8745 307.17 -2735.34 1007 -1396.3160 -1970.2951 573.9792 298.39 1599.15 1008 -1402.1304 -1991.4559 589.3256 306.36 1633.75 1009 -1405.4144 -1960.9240 555.5096 288.78 -2035.90 1010 -1404.6108 -1982.0939 577.4832 300.21 -4078.44 1011 -1401.6227 -1972.8706 571.2480 296.97 -2075.36 1012 -1395.7151 -1968.6489 572.9337 297.84 2170.25 1013 -1398.7619 -1971.2763 572.5143 297.62 1356.54 1014 -1401.7369 -1950.9031 549.1662 285.49 -2270.03 1015 -1399.2134 -1975.0764 575.8630 299.37 -4011.08 1016 -1393.2807 -1950.2098 556.9291 289.52 -797.82 1017 -1396.9836 -1974.2629 577.2793 300.10 2212.51 1018 -1395.7931 -1963.3849 567.5918 295.07 482.47 1019 -1396.2736 -1977.3570 581.0834 302.08 -2866.68 1020 -1396.5034 -1986.3569 589.8535 306.64 -4109.87 1021 -1393.2163 -1973.5234 580.3071 301.68 -393.01 1022 -1396.1117 -1988.0366 591.9249 307.72 2081.65 1023 -1400.0238 -1961.3660 561.3422 291.82 142.60 1024 -1404.4379 -1972.0552 567.6173 295.08 -3445.24 1025 -1402.0111 -1960.4934 558.4823 290.33 -3288.68 1026 -1400.7450 -1958.2435 557.4985 289.82 775.08 1027 -1400.1456 -1963.5916 563.4460 292.91 2182.89 1028 -1402.7212 -1961.6477 558.9265 290.56 -399.33 1029 -1406.7919 -1978.7039 571.9119 297.31 -3701.51 1030 -1406.7905 -1974.1505 567.3600 294.94 -2604.12 1031 -1408.9162 -1990.6396 581.7234 302.41 1337.56 1032 -1409.3233 -1989.0825 579.7592 301.39 1799.69 1033 -1408.2600 -1985.1643 576.9043 299.91 -1588.09 1034 -1407.2160 -1997.5713 590.3553 306.90 -3953.28 1035 -1408.5963 -1985.4715 576.8753 299.89 -1628.42 1036 -1405.2580 -1988.9949 583.7368 303.46 1684.44 1037 -1409.7420 -1987.7502 578.0082 300.48 965.15 1038 -1410.4764 -1981.7999 571.3235 297.01 -2129.22 1039 -1409.4155 -1992.1327 582.7173 302.93 -3364.46 1040 -1412.8758 -1982.7490 569.8732 296.25 -201.11 1041 -1414.9948 -1988.2107 573.2158 297.99 2309.21 1042 -1414.1121 -1974.6092 560.4971 291.38 549.49 1043 -1419.4149 -1987.8136 568.3987 295.48 -2302.82 1044 -1418.2176 -1993.4763 575.2586 299.05 -2078.64 1045 -1415.8105 -1990.7631 574.9525 298.89 1204.28 1046 -1417.9757 -1997.9948 580.0190 301.53 2051.19 1047 -1419.1331 -1986.7775 567.6444 295.09 -246.50 1048 -1419.3463 -2007.0622 587.7159 305.53 -2501.34 1049 -1417.1399 -2001.8471 584.7072 303.96 -1280.85 1050 -1417.5770 -2001.7208 584.1438 303.67 1726.55 Instantaneous Values for Frame Saved at 1050 Dynamics Steps Current Time 2.1000 Picosecond Current Potential -2001.7208 Kcal/mole Current Kinetic 584.1438 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 21 Coordinate File cationr.arc 1051 -1422.1462 -1997.6907 575.5444 299.20 1424.15 1052 -1425.4411 -1987.2682 561.8271 292.07 -1288.99 1053 -1427.6353 -2005.1923 577.5570 300.25 -2746.02 1054 -1425.1105 -2006.5847 581.4742 302.28 -837.61 1055 -1418.7093 -2009.6763 590.9670 307.22 1037.31 1056 -1420.1685 -1996.3473 576.1788 299.53 -249.62 1057 -1416.5546 -1994.3724 577.8178 300.38 -2472.92 1058 -1421.5380 -2004.8752 583.3372 303.25 -2934.96 1059 -1420.9124 -2004.9436 584.0312 303.61 -615.11 1060 -1420.4668 -2014.5808 594.1140 308.85 553.29 1061 -1420.9232 -1993.5423 572.6191 297.68 -1083.54 1062 -1420.3605 -1998.0672 577.7067 300.32 -2844.94 1063 -1421.8108 -2003.9061 582.0953 302.61 -2282.51 1064 -1419.4521 -2008.9040 589.4519 306.43 5.75 1065 -1421.2514 -2012.2822 591.0308 307.25 91.28 1066 -1421.0743 -1995.4600 574.3858 298.60 -1720.46 1067 -1419.6116 -1999.1391 579.5275 301.27 -2895.26 1068 -1427.1949 -1998.0851 570.8903 296.78 -1395.26 1069 -1428.0206 -2010.4173 582.3967 302.76 617.82 1070 -1432.1687 -2004.6689 572.5002 297.62 -264.84 1071 -1435.8052 -1999.3413 563.5361 292.96 -2452.36 1072 -1433.6589 -2009.8012 576.1423 299.51 -2896.68 1073 -1431.9214 -2015.6058 583.6844 303.43 -798.41 1074 -1434.6432 -2029.0128 594.3697 308.99 352.25 1075 -1437.3174 -2019.5973 582.2800 302.70 -1507.55 1076 -1437.4217 -2011.6996 574.2779 298.54 -3825.35 1077 -1436.3943 -2011.8047 575.4105 299.13 -3121.42 1078 -1437.4618 -2016.0817 578.6199 300.80 -135.41 1079 -1434.2021 -2013.0604 578.8582 300.92 383.16 1080 -1433.0944 -1997.4111 564.3166 293.36 -2263.33 1081 -1432.6383 -1990.2132 557.5748 289.86 -4064.78 1082 -1433.9785 -1991.6155 557.6369 289.89 -2055.73 1083 -1431.6629 -2017.8439 586.1810 304.73 901.35 1084 -1428.4784 -2020.4085 591.9301 307.72 25.94 1085 -1430.1704 -2009.9456 579.7752 301.40 -3475.08 1086 -1425.1317 -2014.1359 589.0042 306.20 -4498.81 1087 -1419.9045 -2012.4347 592.5303 308.03 -1103.69 1088 -1418.5683 -2022.0753 603.5071 313.74 1408.49 1089 -1420.2255 -2012.4428 592.2173 307.87 -984.75 1090 -1420.6480 -1996.2070 575.5590 299.21 -4548.38 1091 -1420.6217 -1994.0473 573.4256 298.10 -3898.37 1092 -1416.7055 -1995.4565 578.7511 300.87 513.91 1093 -1420.1083 -2013.9718 593.8635 308.72 1752.90 1094 -1416.9029 -2007.0006 590.0977 306.77 -1916.14 1095 -1419.7080 -2005.2857 585.5777 304.42 -5094.87 1096 -1417.0863 -2003.8422 586.7559 305.03 -3188.30 1097 -1419.6179 -2007.8001 588.1821 305.77 1258.02 1098 -1416.3242 -2016.4540 600.1297 311.98 1147.69 1099 -1423.8669 -1991.9282 568.0613 295.31 -3091.38 1100 -1428.6069 -2001.4767 572.8698 297.81 -5178.46 Average Values for the Last 100 Out of 1100 Dynamics Steps Simulation Time 2.2000 Picosecond Total Energy -1415.1910 Kcal/mole (+/- 12.4138) Potential Energy -1992.6739 Kcal/mole (+/- 17.5597) Kinetic Energy 577.4829 Kcal/mole (+/- 10.7172) Temperature 300.21 Kelvin (+/- 5.57) Pressure -1090.13 Atmosphere (+/- 2060.48) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1100 Dynamics Steps Current Time 2.2000 Picosecond Current Potential -2001.4767 Kcal/mole Current Kinetic 572.8698 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 22 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 1101 -1429.1704 -1990.7424 561.5719 291.94 -1947.47 1102 -1428.4601 -2004.9170 576.4569 299.67 2089.36 1103 -1429.5541 -2016.6286 587.0745 305.19 374.37 1104 -1436.1425 -2008.5973 572.4548 297.59 -4108.12 1105 -1438.1395 -2018.5266 580.3871 301.72 -5455.72 1106 -1435.9339 -2004.7540 568.8201 295.70 -887.43 1107 -1439.9669 -2023.8819 583.9150 303.55 2294.72 1108 -1440.9207 -2003.7947 562.8740 292.61 -574.76 1109 -1440.3324 -2009.8284 569.4960 296.06 -4608.32 1110 -1440.9819 -2003.3699 562.3879 292.36 -4346.50 1111 -1438.8390 -2003.1955 564.3565 293.38 761.58 1112 -1435.4774 -2032.0668 596.5893 310.14 2170.83 1113 -1438.9145 -2002.0154 563.1009 292.73 -1563.55 1114 -1439.2791 -2036.0308 596.7517 310.22 -5481.88 1115 -1434.4483 -2012.8168 578.3685 300.67 -3691.77 1116 -1431.3979 -2024.4121 593.0143 308.28 1512.28 1117 -1427.8561 -2024.2314 596.3753 310.03 1365.46 1118 -1428.3832 -2000.0006 571.6174 297.16 -2571.23 1119 -1432.0904 -2018.9081 586.8177 305.06 -5478.91 1120 -1433.8344 -1986.7783 552.9439 287.45 -1766.08 1121 -1433.9692 -2018.0884 584.1192 303.66 2538.55 1122 -1435.3024 -1998.2701 562.9677 292.66 1075.96 1123 -1435.3226 -2014.4780 579.1555 301.08 -3361.16 1124 -1432.9389 -2016.7993 583.8604 303.52 -5035.85 1125 -1430.1771 -2012.1917 582.0146 302.56 -418.85 1126 -1434.3129 -2025.9507 591.6378 307.57 2169.45 1127 -1438.9662 -2003.3176 564.3513 293.38 -274.63 1128 -1448.5256 -2028.3736 579.8480 301.44 -4439.07 1129 -1449.9661 -2012.0996 562.1335 292.23 -4014.61 1130 -1443.0349 -2020.6768 577.6419 300.29 753.18 1131 -1443.4261 -2022.4454 579.0193 301.01 2100.58 1132 -1444.9515 -2015.6546 570.7030 296.68 -1308.14 1133 -1442.8904 -2033.9594 591.0690 307.27 -5124.76 1134 -1435.7546 -2019.9298 584.1752 303.69 -3262.96 1135 -1434.5616 -2030.8741 596.3125 310.00 1110.84 1136 -1441.3991 -2018.0604 576.6612 299.78 1156.01 1137 -1444.2265 -2015.4961 571.2696 296.98 -2619.62 1138 -1439.6929 -2021.1322 581.4394 302.26 -4953.40 1139 -1436.0824 -2008.2228 572.1405 297.43 -1634.34 1140 -1438.4892 -2020.9477 582.4585 302.79 2130.88 1141 -1440.4083 -2005.4297 565.0215 293.73 1180.07 1142 -1440.4292 -2013.8816 573.4524 298.11 -2959.87 1143 -1438.4881 -2016.0744 577.5863 300.26 -4117.13 1144 -1437.9310 -2024.7851 586.8541 305.08 36.83 1145 -1439.4447 -2033.9152 594.4705 309.04 2713.68 1146 -1440.5327 -2028.3538 587.8211 305.58 242.00 1147 -1442.3848 -2028.9442 586.5594 304.93 -3917.72 1148 -1438.8109 -2025.7487 586.9378 305.12 -3429.07 1149 -1437.3055 -2026.7779 589.4725 306.44 911.80 1150 -1436.4432 -2018.8065 582.3632 302.74 2536.83 Instantaneous Values for Frame Saved at 1150 Dynamics Steps Current Time 2.3000 Picosecond Current Potential -2018.8065 Kcal/mole Current Kinetic 582.3632 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 23 Coordinate File cationr.arc 1151 -1438.5334 -2005.8830 567.3496 294.94 -867.25 1152 -1440.5644 -1996.5176 555.9532 289.01 -4123.28 1153 -1440.0785 -1995.3487 555.2701 288.66 -2101.80 1154 -1437.2669 -2000.8565 563.5896 292.98 2230.83 1155 -1436.4107 -2002.2250 565.8143 294.14 2257.11 1156 -1439.0184 -1995.5936 556.5752 289.34 -1739.36 1157 -1434.5934 -2004.6868 570.0934 296.37 -3870.08 1158 -1433.1359 -2006.7241 573.5882 298.18 -999.45 1159 -1428.3107 -2026.0790 597.7683 310.75 2751.90 1160 -1431.7862 -2019.2563 587.4700 305.40 1697.65 1161 -1435.4254 -2006.8479 571.4224 297.06 -2065.30 1162 -1431.3669 -2012.2899 580.9230 302.00 -3112.71 1163 -1431.2223 -2001.6375 570.4153 296.53 582.48 1164 -1430.7886 -2014.6951 583.9065 303.55 3261.24 1165 -1436.1421 -1993.5087 557.3666 289.75 1086.65 1166 -1441.1691 -1989.4487 548.2796 285.03 -2650.43 1167 -1439.1973 -1987.4845 548.2872 285.03 -2778.71 1168 -1438.9655 -1990.3354 551.3699 286.63 1427.77 1169 -1439.0646 -2002.7741 563.7095 293.05 2986.71 1170 -1440.5871 -1979.4080 538.8208 280.11 -43.77 1171 -1442.1828 -1992.1896 550.0068 285.92 -3578.45 1172 -1434.8807 -1990.0758 555.1951 288.62 -2169.65 1173 -1431.7955 -2007.0417 575.2462 299.04 2230.56 1174 -1434.6813 -2005.2806 570.5992 296.63 1935.78 1175 -1435.8257 -1981.5435 545.7179 283.69 -1858.10 1176 -1437.9209 -1994.1657 556.2448 289.17 -4156.85 1177 -1434.2809 -1980.9428 546.6618 284.18 -843.48 1178 -1434.4174 -2002.2729 567.8554 295.20 2969.52 1179 -1434.4311 -1979.5077 545.0766 283.36 1307.06 1180 -1433.6836 -1971.4133 537.7297 279.54 -2717.89 1181 -1433.1125 -1979.2027 546.0902 283.89 -3282.64 1182 -1431.3165 -1983.0765 551.7600 286.84 1188.27 1183 -1431.3092 -2004.3203 573.0111 297.88 2860.96 1184 -1430.9031 -1983.9410 553.0378 287.50 -611.42 1185 -1433.5718 -1993.3028 559.7310 290.98 -4213.13 1186 -1435.2203 -1982.6144 547.3941 284.57 -2538.03 1187 -1432.6674 -1993.5938 560.9264 291.60 1993.24 1188 -1432.5615 -1993.0886 560.5271 291.39 1955.05 1189 -1433.6644 -1979.7964 546.1321 283.91 -1757.46 1190 -1435.1532 -1984.7584 549.6052 285.71 -3936.44 1191 -1435.3619 -1985.2035 549.8415 285.84 -977.97 1192 -1433.8178 -2001.7832 567.9653 295.26 2498.80 1193 -1437.6471 -1999.0660 561.4188 291.86 1057.63 1194 -1441.2489 -1999.8506 558.6017 290.39 -2872.16 1195 -1441.3114 -2003.0304 561.7189 292.01 -3605.58 1196 -1442.1459 -2001.9796 559.8337 291.03 26.53 1197 -1438.5728 -2006.1557 567.5829 295.06 2630.26 1198 -1440.1512 -1998.5096 558.3585 290.27 556.62 1199 -1443.0595 -1987.2838 544.2243 282.92 -2773.27 1200 -1443.0079 -1987.2641 544.2561 282.93 -2277.58 Average Values for the Last 100 Out of 1200 Dynamics Steps Simulation Time 2.4000 Picosecond Total Energy -1436.7982 Kcal/mole (+/- 4.4313) Potential Energy -2005.8904 Kcal/mole (+/- 15.1818) Kinetic Energy 569.0921 Kcal/mole (+/- 15.1778) Temperature 295.85 Kelvin (+/- 7.89) Pressure -891.57 Atmosphere (+/- 2561.45) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1200 Dynamics Steps Current Time 2.4000 Picosecond Current Potential -1987.2641 Kcal/mole Current Kinetic 544.2561 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 24 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 1201 -1446.8279 -1981.3722 534.5443 277.89 1521.61 1202 -1445.1437 -1987.2951 542.1515 281.84 3114.32 1203 -1444.8429 -1985.4215 540.5785 281.02 247.14 1204 -1445.1859 -1989.1900 544.0042 282.80 -2513.24 1205 -1445.7918 -2001.1754 555.3836 288.72 -1380.82 1206 -1446.5919 -2003.9257 557.3338 289.73 2036.09 1207 -1445.6463 -2011.7288 566.0824 294.28 2495.26 1208 -1445.7749 -2006.9315 561.1566 291.72 -605.66 1209 -1448.4025 -2005.2636 556.8611 289.49 -2651.89 1210 -1447.3478 -2004.5512 557.2034 289.66 -588.16 1211 -1447.0566 -1995.3972 548.3406 285.06 2974.41 1212 -1451.7206 -1993.5636 541.8430 281.68 2347.42 1213 -1454.8845 -1989.9813 535.0968 278.17 -1302.97 1214 -1455.6419 -2004.0657 548.4237 285.10 -2381.56 1215 -1456.2448 -2002.6668 546.4220 284.06 484.00 1216 -1452.8206 -2003.8746 551.0539 286.47 3028.32 1217 -1457.1205 -2004.3420 547.2215 284.48 1068.91 1218 -1461.1695 -2002.1611 540.9917 281.24 -2234.11 1219 -1458.7621 -2014.7791 556.0170 289.05 -2088.42 1220 -1457.6801 -2011.1275 553.4474 287.71 1387.83 1221 -1456.8369 -2009.9959 553.1591 287.56 2825.30 1222 -1453.1415 -2004.3540 551.2126 286.55 275.67 1223 -1455.3873 -2009.2919 553.9046 287.95 -2147.86 1224 -1449.5803 -2018.5480 568.9677 295.78 -1278.15 1225 -1444.3602 -2009.7838 565.4237 293.94 1590.87 1226 -1445.0772 -2003.0551 557.9779 290.07 2141.04 1227 -1444.2784 -1989.8598 545.5815 283.62 -128.86 1228 -1442.0316 -2001.8414 559.8098 291.02 -1819.75 1229 -1444.4502 -2008.9150 564.4648 293.44 -767.31 1230 -1438.7999 -2003.4750 564.6751 293.55 1710.05 1231 -1438.6523 -1996.7918 558.1395 290.15 1723.88 1232 -1442.2192 -1991.6737 549.4545 285.64 -208.56 1233 -1442.3452 -2009.1905 566.8453 294.68 -1311.84 1234 -1443.6194 -2016.1136 572.4943 297.61 24.84 1235 -1446.1533 -2010.2294 564.0761 293.24 1926.55 1236 -1446.0982 -1994.9510 548.8528 285.32 1886.67 1237 -1447.1537 -1990.7286 543.5749 282.58 275.09 1238 -1450.7293 -2001.4933 550.7641 286.32 -451.20 1239 -1450.4391 -2008.4642 558.0250 290.09 894.48 1240 -1450.3773 -1995.7938 545.4165 283.54 2524.36 1241 -1445.7464 -1998.8670 553.1206 287.54 1941.16 1242 -1442.7692 -1991.8205 549.0513 285.43 351.81 1243 -1446.4939 -2017.9705 571.4766 297.08 -85.86 1244 -1438.7737 -2021.7914 583.0177 303.08 829.39 1245 -1437.4768 -2018.5463 581.0695 302.07 2099.92 1246 -1438.6047 -2030.6472 592.0426 307.78 1054.18 1247 -1441.4606 -2013.9688 572.5082 297.62 -209.13 1248 -1443.3375 -2045.1206 601.7830 312.84 -490.45 1249 -1441.1382 -2021.2970 580.1589 301.60 942.11 1250 -1439.9458 -2026.2124 586.2666 304.77 2094.17 Instantaneous Values for Frame Saved at 1250 Dynamics Steps Current Time 2.5000 Picosecond Current Potential -2026.2124 Kcal/mole Current Kinetic 586.2666 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 25 Coordinate File cationr.arc 1251 -1437.5265 -2016.2489 578.7223 300.85 878.21 1252 -1438.6538 -2010.7797 572.1260 297.42 146.62 1253 -1435.9582 -2026.1439 590.1856 306.81 12.62 1254 -1436.5504 -2006.4813 569.9309 296.28 1864.00 1255 -1439.5299 -2027.8165 588.2866 305.82 2377.62 1256 -1438.5152 -1996.4664 557.9512 290.05 1147.19 1257 -1442.0559 -2025.1061 583.0502 303.10 234.75 1258 -1438.6221 -2021.3381 582.7159 302.93 319.62 1259 -1436.7080 -1999.0837 562.3757 292.35 2383.40 1260 -1439.1299 -2005.0598 565.9299 294.20 2507.89 1261 -1437.0590 -1981.2887 544.2297 282.92 1508.58 1262 -1437.1006 -2008.6847 571.5841 297.14 392.88 1263 -1436.9904 -1997.7809 560.7905 291.53 1130.03 1264 -1437.0335 -2003.5418 566.5082 294.50 2792.64 1265 -1434.7269 -1998.5506 563.8237 293.11 2577.57 1266 -1432.8369 -2000.9302 568.0933 295.33 1792.25 1267 -1434.3623 -2021.9717 587.6095 305.47 816.17 1268 -1430.6614 -2014.7176 584.0562 303.62 1538.05 1269 -1432.9825 -2012.1796 579.1970 301.10 2691.85 1270 -1436.5287 -1995.9328 559.4040 290.81 2734.44 1271 -1436.9194 -1997.8515 560.9321 291.60 2371.77 1272 -1438.7321 -2015.0101 576.2779 299.58 1361.80 1273 -1440.3255 -1995.6317 555.3062 288.68 1382.38 1274 -1439.5624 -2007.4516 567.8892 295.22 2437.43 1275 -1439.6933 -2000.7111 561.0177 291.65 2530.10 1276 -1438.5396 -2001.9481 563.4085 292.89 1849.42 1277 -1440.3884 -2029.0543 588.6659 306.02 197.44 1278 -1435.8063 -2011.4638 575.6574 299.26 99.19 1279 -1432.9517 -2028.2016 595.2500 309.44 1023.22 1280 -1432.7385 -2012.0583 579.3198 301.16 1352.05 1281 -1434.0345 -2014.1735 580.1390 301.59 294.96 1282 -1438.7352 -2020.9403 582.2050 302.66 -1240.88 1283 -1436.7526 -2001.5370 564.7844 293.61 -108.93 1284 -1435.5520 -2007.0301 571.4781 297.09 1165.61 1285 -1436.7863 -1990.4150 553.6287 287.81 1350.44 1286 -1438.1293 -2013.9295 575.8002 299.33 -213.28 1287 -1429.8669 -2012.8595 582.9926 303.07 -1316.56 1288 -1430.3491 -2028.6507 598.3017 311.03 -22.79 1289 -1428.7262 -2031.4509 602.7247 313.33 840.22 1290 -1426.4671 -2027.3588 600.8917 312.38 533.84 1291 -1427.1046 -2047.3329 620.2283 322.43 -1114.04 1292 -1427.9555 -2034.5852 606.6297 315.36 -1254.80 1293 -1425.9663 -2041.2782 615.3119 319.87 35.45 1294 -1427.0431 -2013.1707 586.1276 304.70 649.51 1295 -1426.4179 -2005.1143 578.6964 300.84 361.64 1296 -1424.7582 -2007.0753 582.3172 302.72 -364.45 1297 -1425.1478 -1995.4704 570.3226 296.49 186.08 1298 -1424.9461 -2003.5479 578.6017 300.79 671.72 1299 -1423.3509 -1988.6632 565.3124 293.88 935.12 1300 -1425.2915 -2001.6205 576.3290 299.61 359.62 Average Values for the Last 100 Out of 1300 Dynamics Steps Simulation Time 2.6000 Picosecond Total Energy -1440.6471 Kcal/mole (+/- 8.6053) Potential Energy -2008.1529 Kcal/mole (+/- 13.3821) Kinetic Energy 567.5059 Kcal/mole (+/- 17.7785) Temperature 295.02 Kelvin (+/- 9.24) Pressure 693.71 Atmosphere (+/- 1415.54) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1300 Dynamics Steps Current Time 2.6000 Picosecond Current Potential -2001.6205 Kcal/mole Current Kinetic 576.3290 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 26 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 1301 -1424.7049 -2002.6954 577.9905 300.47 -60.06 1302 -1425.4200 -2009.4829 584.0629 303.63 468.57 1303 -1427.7818 -2011.1647 583.3829 303.27 173.51 1304 -1427.9215 -2010.2192 582.2977 302.71 25.21 1305 -1429.7755 -2024.4699 594.6944 309.15 -40.55 1306 -1428.8970 -2010.4491 581.5521 302.32 370.55 1307 -1427.0264 -2024.5308 597.5044 310.62 326.48 1308 -1424.2444 -2014.2007 589.9563 306.69 -85.38 1309 -1427.4981 -2018.5648 591.0667 307.27 266.06 1310 -1428.6374 -2025.8083 597.1709 310.44 470.68 1311 -1424.4540 -2009.6291 585.1750 304.21 667.88 1312 -1427.4423 -2008.5922 581.1500 302.11 55.79 1313 -1422.1585 -1993.5414 571.3829 297.04 102.31 1314 -1425.1393 -1993.0811 567.9418 295.25 637.68 1315 -1429.6348 -1981.7929 552.1581 287.04 831.73 1316 -1428.6253 -1980.5748 551.9495 286.93 711.63 1317 -1431.4658 -1977.8685 546.4027 284.05 376.91 1318 -1434.2672 -1986.3517 552.0845 287.00 634.85 1319 -1436.4274 -2009.3747 572.9473 297.85 720.11 1320 -1433.1867 -2015.9286 582.7419 302.94 515.45 1321 -1434.6786 -2027.7673 593.0887 308.32 -159.39 1322 -1440.4431 -2026.0045 585.5614 304.41 -510.48 1323 -1445.2274 -2035.2010 589.9736 306.70 -228.39 1324 -1447.4802 -2030.7039 583.2237 303.19 -87.69 1325 -1444.6559 -2029.8383 585.1824 304.21 -99.64 1326 -1447.8967 -2018.0950 570.1983 296.42 -274.42 1327 -1445.0345 -2016.1601 571.1256 296.90 259.08 1328 -1448.5850 -2015.2163 566.6313 294.57 309.47 1329 -1449.1776 -2006.8520 557.6744 289.91 368.46 1330 -1447.0802 -2020.2231 573.1428 297.95 264.46 1331 -1448.7969 -1998.1724 549.3755 285.60 524.48 1332 -1449.7048 -2011.8603 562.1555 292.24 559.07 1333 -1451.2200 -2004.0748 552.8548 287.40 339.03 1334 -1452.0640 -2011.1889 559.1249 290.66 341.89 1335 -1452.3044 -2006.8179 554.5135 288.27 -27.09 1336 -1446.9915 -2004.5390 557.5475 289.84 646.70 1337 -1447.7929 -2018.5842 570.7913 296.73 100.37 1338 -1448.5649 -2000.2432 551.6783 286.79 102.70 1339 -1446.8836 -2026.3053 579.4217 301.22 94.77 1340 -1448.8857 -1995.6204 546.7348 284.22 218.01 1341 -1447.5300 -2017.2981 569.7681 296.20 514.41 1342 -1445.4668 -2009.2149 563.7481 293.07 34.51 1343 -1448.4194 -2005.6255 557.2061 289.67 221.88 1344 -1449.1065 -2017.5890 568.4825 295.53 -299.55 1345 -1449.9779 -1988.9039 538.9260 280.16 548.20 1346 -1451.0400 -2018.2659 567.2259 294.88 494.67 1347 -1454.3140 -1994.4695 540.1555 280.80 96.61 1348 -1449.6891 -2018.6009 568.9118 295.75 -151.87 1349 -1447.4747 -2007.8106 560.3358 291.29 -458.47 1350 -1445.7881 -2008.9084 563.1203 292.74 582.05 Instantaneous Values for Frame Saved at 1350 Dynamics Steps Current Time 2.7000 Picosecond Current Potential -2008.9084 Kcal/mole Current Kinetic 563.1203 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 27 Coordinate File cationr.arc 1351 -1446.1995 -2024.5191 578.3196 300.64 85.52 1352 -1442.4657 -2009.3354 566.8698 294.69 -202.13 1353 -1442.0303 -2041.9181 599.8878 311.85 -863.60 1354 -1441.0522 -2015.6367 574.5845 298.70 -516.89 1355 -1443.4119 -2034.0375 590.6256 307.04 392.24 1356 -1444.5578 -2017.8239 573.2662 298.02 -73.71 1357 -1447.3851 -2016.5151 569.1300 295.87 -269.73 1358 -1450.7961 -2026.8599 576.0638 299.47 -884.47 1359 -1444.9499 -1996.0284 551.0786 286.48 70.49 1360 -1441.0127 -2012.1733 571.1607 296.92 454.65 1361 -1438.8250 -1984.2727 545.4477 283.55 228.79 1362 -1437.9054 -2000.7960 562.8905 292.62 -170.20 1363 -1442.9730 -2000.8296 557.8565 290.00 -722.41 1364 -1439.2504 -1994.6933 555.4429 288.75 109.40 1365 -1442.4098 -1998.2253 555.8155 288.94 91.98 1366 -1444.8843 -1984.6432 539.7589 280.60 159.25 1367 -1443.1492 -2010.4364 567.2872 294.91 -433.35 1368 -1446.8198 -2000.7566 553.9368 287.97 -637.33 1369 -1448.6314 -2005.6440 557.0126 289.57 -157.66 1370 -1451.3124 -1989.0557 537.7433 279.55 -194.74 1371 -1450.9514 -1990.1695 539.2181 280.32 -21.88 1372 -1447.9222 -2007.9818 560.0596 291.15 -548.72 1373 -1444.5085 -2001.8536 557.3451 289.74 -651.91 1374 -1446.1284 -2010.3556 564.2272 293.32 -829.64 1375 -1449.3332 -1991.4585 542.1253 281.83 -635.48 1376 -1446.5935 -2005.1351 558.5416 290.36 -279.22 1377 -1446.8327 -2015.1075 568.2748 295.42 -735.51 1378 -1449.7300 -2014.0466 564.3167 293.36 -1109.90 1379 -1452.3436 -2004.2494 551.9058 286.91 -1213.26 1380 -1450.9023 -1991.6880 540.7857 281.13 -546.02 1381 -1452.6139 -1997.0561 544.4422 283.03 -149.67 1382 -1454.7588 -2005.0693 550.3105 286.08 -296.17 1383 -1453.4540 -2007.3535 553.8995 287.95 -870.15 1384 -1455.5528 -1992.9889 537.4361 279.39 -1063.72 1385 -1452.0316 -1998.2185 546.1869 283.94 -635.34 1386 -1450.5860 -1997.7811 547.1952 284.46 -93.68 1387 -1452.7994 -2016.8748 564.0754 293.24 -360.63 1388 -1453.7492 -2010.4111 556.6619 289.38 -1117.88 1389 -1447.5272 -2010.3211 562.7939 292.57 -1028.62 1390 -1447.7120 -2004.5696 556.8576 289.49 -789.15 1391 -1446.0496 -2007.4958 561.4462 291.87 -237.83 1392 -1441.4132 -2023.2882 581.8750 302.49 -854.60 1393 -1441.5750 -2003.1567 561.5817 291.94 -1469.58 1394 -1439.8396 -2020.9523 581.1126 302.09 -1825.62 1395 -1441.4248 -2002.3818 560.9570 291.62 -1309.36 1396 -1439.9076 -2018.6784 578.7708 300.88 -542.56 1397 -1440.7067 -2019.5671 578.8604 300.92 -1221.86 1398 -1442.5502 -2014.3659 571.8157 297.26 -1610.38 1399 -1444.4193 -2016.9534 572.5341 297.63 -2116.79 1400 -1443.9504 -1999.4322 555.4818 288.77 -1153.62 Average Values for the Last 100 Out of 1400 Dynamics Steps Simulation Time 2.8000 Picosecond Total Energy -1443.0487 Kcal/mole (+/- 8.5102) Potential Energy -2008.6164 Kcal/mole (+/- 12.7437) Kinetic Energy 565.5677 Kcal/mole (+/- 15.3400) Temperature 294.01 Kelvin (+/- 7.97) Pressure -173.59 Atmosphere (+/- 612.51) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1400 Dynamics Steps Current Time 2.8000 Picosecond Current Potential -1999.4322 Kcal/mole Current Kinetic 555.4818 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 28 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 1401 -1444.1137 -2021.2112 577.0975 300.01 -688.62 1402 -1441.7546 -2006.1500 564.3955 293.40 -1187.20 1403 -1441.6829 -2026.9644 585.2815 304.26 -2003.68 1404 -1439.4982 -2021.3351 581.8369 302.47 -2122.72 1405 -1438.4640 -2018.8890 580.4249 301.74 -627.27 1406 -1439.0454 -2036.7427 597.6973 310.72 -456.01 1407 -1439.6257 -2033.8826 594.2569 308.93 -1082.54 1408 -1437.3484 -2057.6341 620.2857 322.46 -2203.04 1409 -1435.0934 -2036.4433 601.3499 312.61 -1691.51 1410 -1431.9116 -2047.2668 615.3552 319.90 -202.75 1411 -1432.0765 -2030.5825 598.5060 311.14 -313.34 1412 -1432.3089 -2028.0371 595.7283 309.69 -1335.16 1413 -1428.8833 -2031.1339 602.2506 313.08 -2316.63 1414 -1426.4910 -2014.7635 588.2725 305.82 -774.68 1415 -1422.7863 -2019.7883 597.0021 310.35 152.26 1416 -1424.0798 -1992.7047 568.6249 295.60 -567.56 1417 -1423.8881 -2017.5538 593.6657 308.62 -1953.96 1418 -1417.2662 -2011.5482 594.2819 308.94 -2272.21 1419 -1419.6167 -2016.5464 596.9297 310.32 -780.46 1420 -1421.3639 -2023.0465 601.6827 312.79 -607.43 1421 -1424.8665 -2012.3737 587.5072 305.42 -1632.40 1422 -1426.4468 -2032.4027 605.9559 315.01 -2991.84 1423 -1426.0759 -2023.7382 597.6623 310.70 -2166.79 1424 -1425.3272 -2027.0992 601.7720 312.83 -600.20 1425 -1426.7612 -2013.8787 587.1175 305.22 -825.36 1426 -1428.7812 -2017.0590 588.2778 305.82 -2025.89 1427 -1429.6405 -2025.4733 595.8328 309.75 -2850.00 1428 -1431.7054 -2023.3505 591.6450 307.57 -1417.80 1429 -1433.0376 -2031.9820 598.9444 311.36 -213.66 1430 -1430.1910 -2025.9119 595.7209 309.69 -877.68 1431 -1434.3375 -2039.2465 604.9090 314.46 -2283.73 1432 -1431.9496 -2042.9966 611.0470 317.66 -2333.88 1433 -1430.3955 -2032.0614 601.6659 312.78 -436.56 1434 -1435.5553 -2030.8750 595.3197 309.48 575.51 1435 -1438.0403 -2016.9474 578.9071 300.95 -524.49 1436 -1440.3105 -2024.1436 583.8331 303.51 -1569.20 1437 -1445.6026 -2027.0228 581.4202 302.25 -1017.99 1438 -1440.5518 -2010.2253 569.6735 296.15 912.21 1439 -1442.8524 -2014.1591 571.3068 297.00 1207.66 1440 -1444.9100 -2014.0759 569.1659 295.88 -491.49 1441 -1444.8902 -2026.6987 581.8085 302.46 -1587.03 1442 -1447.0426 -2036.9940 589.9515 306.69 -619.62 1443 -1445.5660 -2023.7299 578.1639 300.56 1199.35 1444 -1450.6171 -2023.8582 573.2411 298.00 726.83 1445 -1455.1190 -2024.4729 569.3539 295.98 -981.28 1446 -1455.5633 -2035.4435 579.8802 301.45 -1467.02 1447 -1455.0912 -2035.4952 580.4040 301.73 -290.56 1448 -1458.7607 -2022.2553 563.4946 292.94 985.08 1449 -1456.8030 -2027.9478 571.1448 296.91 -11.86 1450 -1454.7949 -2023.2714 568.4765 295.53 -1548.83 Instantaneous Values for Frame Saved at 1450 Dynamics Steps Current Time 2.9000 Picosecond Current Potential -2023.2714 Kcal/mole Current Kinetic 568.4765 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 29 Coordinate File cationr.arc 1451 -1452.9492 -2044.3551 591.4060 307.45 -1361.93 1452 -1453.3534 -2038.6115 585.2582 304.25 -199.77 1453 -1456.6098 -2033.6701 577.0603 299.99 638.63 1454 -1459.4589 -2043.5826 584.1237 303.66 -788.39 1455 -1461.5488 -2032.6938 571.1450 296.91 -1567.58 1456 -1466.5118 -2060.7235 594.2117 308.90 -1255.36 1457 -1464.6884 -2039.9585 575.2701 299.06 -223.96 1458 -1466.1542 -2045.8479 579.6938 301.36 30.92 1459 -1467.3013 -2034.6013 567.3000 294.91 -1192.46 1460 -1470.2309 -2028.2538 558.0229 290.09 -1448.75 1461 -1469.4592 -2038.9455 569.4863 296.05 -1107.20 1462 -1469.4456 -2013.1716 543.7260 282.66 299.34 1463 -1466.7258 -2029.4891 562.7632 292.56 137.88 1464 -1466.0611 -2015.9587 549.8976 285.87 -1070.97 1465 -1467.6970 -2031.1847 563.4877 292.93 -1134.01 1466 -1468.1439 -2029.7839 561.6400 291.97 -623.36 1467 -1467.5359 -2020.6139 553.0781 287.52 633.94 1468 -1468.0533 -2042.7042 574.6509 298.74 29.97 1469 -1468.7375 -2030.9886 562.2510 292.29 -965.72 1470 -1470.0403 -2054.7164 584.6761 303.95 -1311.51 1471 -1467.2672 -2037.3850 570.1178 296.38 -479.70 1472 -1476.1088 -2041.5888 565.4799 293.97 607.84 1473 -1475.9875 -2049.1329 573.1454 297.95 -253.86 1474 -1466.2877 -2034.8594 568.5716 295.57 -901.52 1475 -1466.3969 -2049.2419 582.8450 302.99 -1029.48 1476 -1465.0277 -2022.2240 557.1964 289.66 58.27 1477 -1463.1603 -2025.7335 562.5732 292.46 919.69 1478 -1463.7004 -2016.8121 553.1116 287.54 6.48 1479 -1462.4220 -2021.2516 558.8295 290.51 -587.92 1480 -1459.3172 -2030.4804 571.1632 296.92 -415.81 1481 -1458.7792 -2013.0491 554.2698 288.14 1008.87 1482 -1458.9256 -2027.7319 568.8064 295.70 713.75 1483 -1460.7613 -2012.9421 552.1808 287.05 -490.29 1484 -1463.4814 -2033.6076 570.1261 296.38 -712.85 1485 -1466.3310 -2023.5155 557.1845 289.66 -35.99 1486 -1463.3530 -2026.1596 562.8065 292.58 989.54 1487 -1460.8487 -2023.9315 563.0829 292.72 220.96 1488 -1461.5250 -2009.7017 548.1767 284.97 -244.83 1489 -1465.2727 -2030.4415 565.1688 293.81 -431.46 1490 -1462.0161 -2010.7945 548.7784 285.29 549.41 1491 -1461.3262 -2026.6114 565.2851 293.87 894.50 1492 -1463.4594 -2013.1504 549.6909 285.76 254.93 1493 -1462.0853 -2021.3704 559.2851 290.75 258.40 1494 -1465.0224 -2021.5863 556.5638 289.33 407.98 1495 -1465.9734 -2023.7665 557.7930 289.97 1034.87 1496 -1466.9292 -2028.2617 561.3325 291.81 636.59 1497 -1469.1187 -2010.3073 541.1886 281.34 682.09 1498 -1466.0093 -2024.7294 558.7201 290.45 748.32 1499 -1466.7291 -2004.8579 538.1289 279.75 1188.43 1500 -1469.1988 -2023.1323 553.9335 287.97 1063.45 Average Values for the Last 100 Out of 1500 Dynamics Steps Simulation Time 3.0000 Picosecond Total Energy -1450.7241 Kcal/mole (+/- 16.3109) Potential Energy -2027.0563 Kcal/mole (+/- 11.7238) Kinetic Energy 576.3321 Kcal/mole (+/- 17.8402) Temperature 299.61 Kelvin (+/- 9.27) Pressure -540.13 Atmosphere (+/- 1009.39) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1500 Dynamics Steps Current Time 3.0000 Picosecond Current Potential -2023.1323 Kcal/mole Current Kinetic 553.9335 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 30 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 1501 -1467.3267 -2003.9671 536.6404 278.98 513.38 1502 -1467.9909 -2006.5251 538.5342 279.96 1098.05 1503 -1464.9405 -2014.7762 549.8358 285.83 1565.53 1504 -1463.0231 -2011.4738 548.4507 285.11 1916.52 1505 -1461.8174 -2029.9840 568.1667 295.36 725.65 1506 -1461.0630 -2020.1349 559.0718 290.64 6.99 1507 -1456.6816 -2030.6108 573.9291 298.36 718.67 1508 -1460.7545 -2016.0723 555.3178 288.68 1699.48 1509 -1463.7100 -2024.7590 561.0490 291.66 1328.99 1510 -1462.8922 -2017.9757 555.0835 288.56 -538.45 1511 -1464.9149 -2008.9005 543.9856 282.79 -529.02 1512 -1465.6210 -2007.9940 542.3730 281.96 1021.11 1513 -1464.0769 -1989.4297 525.3527 273.11 2108.20 1514 -1465.2246 -1997.8891 532.6645 276.91 729.53 1515 -1464.2087 -1996.3904 532.1816 276.66 -966.02 1516 -1464.2601 -2002.3828 538.1227 279.75 -436.74 1517 -1464.9674 -2008.2943 543.3269 282.45 992.42 1518 -1465.1330 -2011.9997 546.8667 284.29 1361.37 1519 -1466.9032 -2025.8910 558.9878 290.59 -395.15 1520 -1462.9120 -2025.5013 562.5894 292.46 -1777.16 1521 -1460.8848 -2035.0302 574.1454 298.47 -870.98 1522 -1458.8071 -2026.2661 567.4590 295.00 917.57 1523 -1459.8285 -2024.0274 564.1989 293.30 930.48 1524 -1463.6304 -2026.5501 562.9198 292.64 -1157.75 1525 -1460.9516 -2019.7935 558.8420 290.52 -1880.50 1526 -1461.1995 -2031.6950 570.4955 296.57 -652.53 1527 -1458.2884 -2018.3606 560.0721 291.16 984.44 1528 -1460.2013 -2022.6048 562.4035 292.37 623.60 1529 -1458.4169 -2025.1592 566.7423 294.62 -1791.07 1530 -1458.7079 -2029.7019 570.9940 296.83 -2187.16 1531 -1455.7607 -2041.8670 586.1063 304.69 -489.26 1532 -1455.8053 -2026.1924 570.3871 296.52 973.83 1533 -1458.3623 -2036.3361 577.9737 300.46 -290.85 1534 -1456.3982 -2024.1046 567.7064 295.12 -2197.88 1535 -1451.2389 -2029.6458 578.4069 300.69 -1516.72 1536 -1453.3982 -2023.4571 570.0590 296.35 360.95 1537 -1457.6821 -2008.9105 551.2285 286.56 1247.30 1538 -1456.0306 -2021.0356 565.0049 293.72 -657.09 1539 -1457.8500 -2007.1556 549.3056 285.56 -1993.55 1540 -1460.7420 -2028.5376 567.7957 295.17 -1068.57 1541 -1458.1937 -2017.4192 559.2256 290.72 804.82 1542 -1455.6161 -2013.9410 558.3249 290.25 1562.29 1543 -1456.3762 -2018.8607 562.4845 292.41 -415.23 1544 -1459.1342 -2001.4073 542.2731 281.90 -1360.84 1545 -1461.6141 -2024.4256 562.8115 292.58 -735.19 1546 -1455.6083 -2002.2590 546.6507 284.18 1349.43 1547 -1457.5927 -2018.3663 560.7736 291.52 1730.20 1548 -1458.3183 -2006.2453 547.9270 284.84 -589.01 1549 -1457.5363 -2020.3181 562.7818 292.56 -1700.18 1550 -1455.7860 -2031.5686 575.7826 299.32 -771.42 Instantaneous Values for Frame Saved at 1550 Dynamics Steps Current Time 3.1000 Picosecond Current Potential -2031.5686 Kcal/mole Current Kinetic 575.7826 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 31 Coordinate File cationr.arc 1551 -1455.2923 -2016.5395 561.2472 291.77 1902.03 1552 -1457.3490 -2033.5021 576.1531 299.52 1234.10 1553 -1459.8222 -2000.0825 540.2603 280.86 -1120.08 1554 -1463.7999 -2026.6438 562.8438 292.60 -1762.17 1555 -1459.1918 -2009.7046 550.5128 286.19 138.01 1556 -1459.6554 -2016.8658 557.2104 289.67 2218.98 1557 -1461.3465 -2018.4393 557.0928 289.61 252.83 1558 -1465.3291 -2003.8201 538.4909 279.94 -1966.87 1559 -1464.8747 -2039.1485 574.2738 298.54 -2188.70 1560 -1463.7159 -2018.3615 554.6456 288.34 236.04 1561 -1467.5090 -2029.2622 561.7532 292.03 1213.24 1562 -1464.9132 -2015.2642 550.3510 286.10 -849.67 1563 -1462.3887 -2013.0656 550.6768 286.27 -2145.76 1564 -1458.5943 -2028.7245 570.1302 296.38 -1558.41 1565 -1459.7933 -2013.6298 553.8365 287.91 905.50 1566 -1460.7178 -2018.4559 557.7381 289.94 830.62 1567 -1459.6593 -2000.2638 540.6045 281.04 -1190.92 1568 -1463.8048 -2028.9690 565.1642 293.80 -1888.80 1569 -1464.5370 -2031.3457 566.8087 294.66 -656.17 1570 -1458.5729 -2030.7442 572.1713 297.45 1262.75 1571 -1458.6835 -2029.3424 570.6589 296.66 198.16 1572 -1460.8144 -2012.0010 551.1866 286.54 -1221.54 1573 -1458.8679 -2032.6192 573.7514 298.27 -1090.12 1574 -1459.8616 -2012.8438 552.9822 287.47 477.98 1575 -1454.8796 -2014.2382 559.3586 290.79 1158.22 1576 -1456.3386 -1994.8072 538.4685 279.93 -3.05 1577 -1457.8356 -1990.6508 532.8152 276.99 -901.35 1578 -1457.0910 -1994.9426 537.8516 279.60 -675.16 1579 -1460.5359 -1990.2779 529.7420 275.39 704.48 1580 -1458.7619 -1985.2609 526.4990 273.70 817.20 1581 -1457.4085 -1977.6014 520.1929 270.42 103.47 1582 -1455.7102 -1988.7823 533.0721 277.12 -406.69 1583 -1456.0418 -1991.6149 535.5730 278.42 -121.64 1584 -1457.0860 -2007.2421 550.1562 286.00 458.22 1585 -1456.4016 -1997.5449 541.1433 281.32 501.24 1586 -1458.0263 -2007.9441 549.9178 285.88 -92.94 1587 -1460.5988 -2020.6891 560.0903 291.17 -747.89 1588 -1461.3849 -2029.7232 568.3383 295.45 -295.11 1589 -1463.7467 -2038.2089 574.4621 298.64 238.56 1590 -1459.0376 -2028.9557 569.9181 296.27 369.86 1591 -1459.9886 -2031.6106 571.6220 297.16 -443.25 1592 -1458.5831 -2022.8087 564.2256 293.32 -678.82 1593 -1463.0397 -2034.2497 571.2100 296.95 -226.10 1594 -1467.2024 -2022.8510 555.6486 288.86 280.06 1595 -1471.6313 -2020.9408 549.3095 285.56 337.26 1596 -1470.3710 -2019.7136 549.3426 285.58 -795.71 1597 -1467.4507 -2015.0573 547.6066 284.68 -837.03 1598 -1468.1410 -2029.2290 561.0880 291.68 -78.95 1599 -1466.7026 -2013.8111 547.1084 284.42 524.68 1600 -1467.1376 -2025.4651 558.3274 290.25 -31.60 Average Values for the Last 100 Out of 1600 Dynamics Steps Simulation Time 3.2000 Picosecond Total Energy -1460.7861 Kcal/mole (+/- 3.9838) Potential Energy -2016.8605 Kcal/mole (+/- 13.3991) Kinetic Energy 556.0744 Kcal/mole (+/- 13.7257) Temperature 289.08 Kelvin (+/- 7.14) Pressure -73.09 Atmosphere (+/- 1119.77) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1600 Dynamics Steps Current Time 3.2000 Picosecond Current Potential -2025.4651 Kcal/mole Current Kinetic 558.3274 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 32 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 1601 -1468.5488 -2021.9073 553.3584 287.67 -940.25 1602 -1468.6643 -2024.8122 556.1479 289.12 -639.01 1603 -1465.4795 -2032.8003 567.3207 294.92 -115.31 1604 -1464.4172 -2029.3759 564.9587 293.70 25.58 1605 -1463.9187 -2035.8279 571.9092 297.31 -976.79 1606 -1457.8438 -2030.1350 572.2911 297.51 -1427.03 1607 -1460.2321 -2036.5488 576.3167 299.60 -898.18 1608 -1457.8012 -2024.1301 566.3290 294.41 -327.11 1609 -1456.2142 -2026.3727 570.1585 296.40 -423.73 1610 -1460.0123 -2030.2012 570.1889 296.42 -1087.32 1611 -1458.1461 -2025.1258 566.9798 294.75 -1116.65 1612 -1459.0606 -2018.7667 559.7061 290.97 -541.98 1613 -1459.3211 -2018.5904 559.2693 290.74 237.11 1614 -1459.1326 -2021.7997 562.6671 292.51 33.13 1615 -1459.0900 -2020.6233 561.5333 291.92 -693.51 1616 -1457.9362 -2027.1096 569.1735 295.89 -712.57 1617 -1456.3933 -2017.9656 561.5723 291.94 243.24 1618 -1452.9249 -2020.5761 567.6512 295.10 920.63 1619 -1454.3307 -2026.7384 572.4077 297.57 243.43 1620 -1454.5501 -2031.5970 577.0469 299.98 -643.16 1621 -1453.1187 -2037.9725 584.8537 304.04 -798.24 1622 -1451.9038 -2014.6207 562.7169 292.53 595.15 1623 -1456.9352 -2022.9869 566.0517 294.26 1295.08 1624 -1455.4752 -2021.7281 566.2529 294.37 414.80 1625 -1453.8929 -2029.9500 576.0571 299.47 -610.31 1626 -1453.6384 -2026.6734 573.0350 297.90 -563.78 1627 -1454.4403 -2016.3239 561.8835 292.10 1066.71 1628 -1455.8176 -2025.7572 569.9396 296.29 1554.76 1629 -1454.9748 -2021.7103 566.7355 294.62 713.46 1630 -1454.8193 -2042.4041 587.5848 305.46 -846.95 1631 -1450.2523 -2024.2257 573.9734 298.38 -960.23 1632 -1454.0865 -2020.5511 566.4647 294.48 1012.32 1633 -1451.7135 -2011.7267 560.0132 291.13 1637.62 1634 -1453.0719 -2010.5976 557.5257 289.83 378.95 1635 -1455.3358 -2034.2987 578.9628 300.98 -1633.28 1636 -1458.5081 -2008.9495 550.4414 286.15 -949.99 1637 -1459.8758 -2032.2927 572.4169 297.57 1123.09 1638 -1456.8366 -2027.4622 570.6256 296.64 1310.12 1639 -1458.3098 -2041.5059 583.1962 303.18 -587.84 1640 -1457.4531 -2046.3313 588.8782 306.13 -2566.05 1641 -1455.0104 -2024.5062 569.4958 296.06 -847.21 1642 -1456.6504 -2030.7176 574.0672 298.43 1402.19 1643 -1459.4244 -2010.1063 550.6819 286.27 1486.81 1644 -1463.7909 -2031.4943 567.7034 295.12 -1035.76 1645 -1462.4590 -2021.1635 558.7045 290.45 -2267.83 1646 -1462.0812 -2021.7018 559.6206 290.92 10.33 1647 -1455.7543 -2018.9525 563.1983 292.78 2023.02 1648 -1456.4559 -2025.3144 568.8585 295.72 1553.38 1649 -1458.4414 -2043.3365 584.8951 304.06 -1466.76 1650 -1457.5936 -2029.5309 571.9373 297.32 -2060.16 Instantaneous Values for Frame Saved at 1650 Dynamics Steps Current Time 3.3000 Picosecond Current Potential -2029.5309 Kcal/mole Current Kinetic 571.9373 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 33 Coordinate File cationr.arc 1651 -1458.8764 -2033.2618 574.3854 298.60 417.51 1652 -1457.0515 -2014.6009 557.5494 289.84 2417.56 1653 -1458.9374 -2022.3445 563.4071 292.89 1286.92 1654 -1459.5720 -2018.0226 558.4506 290.31 -1379.64 1655 -1458.3496 -2013.8554 555.5058 288.78 -1472.66 1656 -1455.2267 -2010.6310 555.4043 288.73 721.30 1657 -1454.9154 -2002.7869 547.8715 284.81 2487.02 1658 -1455.8059 -2014.1734 558.3675 290.27 1070.23 1659 -1458.8829 -2016.2327 557.3498 289.74 -1339.38 1660 -1459.3510 -2023.3566 564.0055 293.20 -1729.34 1661 -1458.7790 -2019.1469 560.3679 291.31 337.99 1662 -1458.5360 -2029.0278 570.4918 296.57 1904.04 1663 -1459.3351 -2032.1263 572.7911 297.77 301.23 1664 -1454.5557 -2029.3968 574.8411 298.83 -1884.42 1665 -1452.9996 -2027.7246 574.7251 298.77 -1908.51 1666 -1451.5082 -2010.5493 559.0411 290.62 566.51 1667 -1451.4658 -2018.7558 567.2900 294.91 1854.81 1668 -1452.2728 -2013.3446 561.0718 291.68 38.87 1669 -1452.2570 -2012.6379 560.3810 291.32 -2018.10 1670 -1452.6278 -2011.7765 559.1487 290.68 -1332.70 1671 -1458.7561 -2000.6537 541.8975 281.71 1357.18 1672 -1456.3299 -2008.5885 552.2586 287.09 1632.94 1673 -1459.0742 -1997.6885 538.6143 280.00 -833.49 1674 -1456.4849 -2006.6728 550.1879 286.02 -2203.95 1675 -1456.4545 -2000.9028 544.4483 283.03 -928.87 1676 -1454.9137 -1999.7712 544.8576 283.25 1190.36 1677 -1456.6516 -2010.6061 553.9545 287.98 421.96 1678 -1458.3353 -2002.4517 544.1164 282.86 -1270.53 1679 -1457.1675 -2027.3667 570.1992 296.42 -1813.52 1680 -1457.7218 -2015.9965 558.2747 290.22 -300.85 1681 -1459.6198 -2038.2700 578.6502 300.81 843.87 1682 -1460.3081 -2040.2839 579.9758 301.50 -639.40 1683 -1461.0073 -2040.3735 579.3662 301.19 -1852.51 1684 -1458.9769 -2050.6819 591.7050 307.60 -1956.82 1685 -1464.6796 -2028.8157 564.1360 293.27 -213.54 1686 -1462.3040 -2035.3379 573.0339 297.89 189.32 1687 -1460.2311 -1998.4712 538.2401 279.81 -765.05 1688 -1458.3708 -2006.5198 548.1490 284.96 -1487.56 1689 -1459.6562 -1986.9711 527.3149 274.13 -814.31 1690 -1462.2327 -1986.9617 524.7291 272.78 1164.85 1691 -1463.1625 -1986.7404 523.5779 272.18 774.98 1692 -1459.3184 -1976.3264 517.0080 268.77 -585.02 1693 -1459.8506 -1997.8054 537.9549 279.66 -1536.26 1694 -1460.4306 -1997.2216 536.7910 279.05 -202.18 1695 -1458.2894 -2021.8053 563.5158 292.95 740.94 1696 -1460.4199 -2016.7163 556.2964 289.19 -444.86 1697 -1454.5953 -2031.8469 577.2516 300.09 -2129.61 1698 -1447.3105 -2030.4996 583.1891 303.17 -2166.63 1699 -1448.5138 -2042.8432 594.3294 308.97 -217.45 1700 -1447.5851 -2043.7721 596.1871 309.93 134.70 Average Values for the Last 100 Out of 1700 Dynamics Steps Simulation Time 3.4000 Picosecond Total Energy -1457.4220 Kcal/mole (+/- 3.9034) Potential Energy -2020.9861 Kcal/mole (+/- 13.9875) Kinetic Energy 563.5641 Kcal/mole (+/- 14.7596) Temperature 292.97 Kelvin (+/- 7.67) Pressure -220.28 Atmosphere (+/- 1206.06) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1700 Dynamics Steps Current Time 3.4000 Picosecond Current Potential -2043.7721 Kcal/mole Current Kinetic 596.1871 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 34 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 1701 -1444.7612 -2032.4627 587.7015 305.52 -1413.82 1702 -1442.8583 -2044.8466 601.9883 312.95 -3040.52 1703 -1441.2780 -2027.8038 586.5259 304.91 -1913.97 1704 -1433.6725 -2034.8970 601.2245 312.55 11.14 1705 -1432.2547 -2019.6725 587.4178 305.37 -182.09 1706 -1435.8030 -2017.4716 581.6686 302.38 -1960.93 1707 -1439.0287 -2019.0227 579.9940 301.51 -3142.25 1708 -1438.4371 -2019.6384 581.2013 302.14 -1215.90 1709 -1433.9666 -2029.1927 595.2261 309.43 338.05 1710 -1437.4621 -2008.3573 570.8952 296.78 -444.03 1711 -1440.3638 -2022.3106 581.9468 302.53 -2782.31 1712 -1444.2726 -2009.4196 565.1470 293.79 -3385.58 1713 -1445.5262 -2024.5557 579.0295 301.01 -1205.52 1714 -1443.8165 -2021.5362 577.7196 300.33 -287.93 1715 -1441.7477 -1997.6703 555.9226 289.00 -1103.07 1716 -1442.3258 -2008.4809 566.1552 294.32 -3036.28 1717 -1443.7124 -1986.8498 543.1374 282.35 -2683.33 1718 -1440.0009 -2010.5541 570.5532 296.60 -775.14 1719 -1442.1917 -1998.4137 556.2220 289.15 -278.27 1720 -1445.3875 -1996.7206 551.3331 286.61 -1436.13 1721 -1439.6494 -1998.0558 558.4063 290.29 -2949.05 1722 -1434.0119 -1995.4150 561.4031 291.85 -1854.87 1723 -1429.3597 -2007.3093 577.9496 300.45 -575.13 1724 -1428.9858 -1990.8826 561.8969 292.10 -432.92 1725 -1427.5362 -1999.3011 571.7649 297.23 -1879.83 1726 -1423.7187 -1982.4087 558.6900 290.44 -2435.66 1727 -1428.4097 -1996.7896 568.3800 295.48 -1071.42 1728 -1429.7664 -1987.5690 557.8026 289.98 -134.21 1729 -1428.7363 -1985.2140 556.4777 289.29 -581.45 1730 -1427.3839 -1994.6542 567.2702 294.90 -2113.74 1731 -1425.7185 -1989.0385 563.3200 292.84 -1809.16 1732 -1425.9942 -2003.4089 577.4148 300.17 -728.67 1733 -1420.8115 -1992.4094 571.5979 297.15 -499.83 1734 -1419.9596 -1997.0546 577.0950 300.01 -1584.40 1735 -1419.2732 -1990.1793 570.9062 296.79 -2115.83 1736 -1418.6445 -2002.3229 583.6784 303.43 -1206.37 1737 -1415.9197 -1993.1541 577.2345 300.08 -576.03 1738 -1416.7089 -1988.0469 571.3380 297.01 -775.85 1739 -1412.1200 -1988.8141 576.6942 299.80 -1649.03 1740 -1410.5370 -1981.3951 570.8581 296.76 -1112.62 1741 -1414.7616 -1994.6149 579.8533 301.44 -383.30 1742 -1412.5580 -1982.6798 570.1218 296.38 -361.70 1743 -1411.7444 -1989.0726 577.3282 300.13 -1213.87 1744 -1414.4078 -1980.8784 566.4706 294.48 -1519.82 1745 -1417.9597 -1995.1793 577.2195 300.07 -699.53 1746 -1412.6793 -1991.8387 579.1593 301.08 -353.46 1747 -1414.7967 -1986.6214 571.8247 297.27 -771.13 1748 -1410.4639 -1986.4315 575.9677 299.42 -1819.15 1749 -1410.3307 -1972.8888 562.5581 292.45 -1234.21 1750 -1407.7304 -1994.8617 587.1313 305.22 -308.05 Instantaneous Values for Frame Saved at 1750 Dynamics Steps Current Time 3.5000 Picosecond Current Potential -1994.8617 Kcal/mole Current Kinetic 587.1313 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 35 Coordinate File cationr.arc 1751 -1403.8429 -1975.3020 571.4592 297.08 -350.88 1752 -1405.1560 -1979.7454 574.5894 298.70 -1530.16 1753 -1407.7680 -1965.7214 557.9535 290.05 -2324.95 1754 -1406.1950 -1974.8219 568.6268 295.60 -1165.14 1755 -1402.8622 -1978.9972 576.1350 299.51 -388.74 1756 -1408.1433 -1969.2089 561.0656 291.67 -582.71 1757 -1410.3715 -1984.2216 573.8501 298.32 -2437.79 1758 -1407.6887 -1970.7554 563.0667 292.71 -2554.73 1759 -1406.9322 -2002.2321 595.2999 309.47 -1129.97 1760 -1405.2998 -1993.1664 587.8666 305.61 -468.63 1761 -1402.9807 -2004.9069 601.9262 312.91 -1405.38 1762 -1403.8387 -1992.1412 588.3025 305.83 -3132.42 1763 -1403.1062 -1989.5302 586.4240 304.86 -2205.43 1764 -1406.7306 -2017.2846 610.5539 317.40 -564.07 1765 -1406.1525 -2000.8074 594.6548 309.13 190.16 1766 -1399.5846 -2007.6958 608.1111 316.13 -1407.30 1767 -1398.8357 -1976.2083 577.3726 300.15 -2479.72 1768 -1398.7329 -1987.8053 589.0725 306.23 -1032.08 1769 -1395.3143 -1990.7470 595.4326 309.54 624.65 1770 -1392.8631 -1977.3664 584.5033 303.86 1100.36 1771 -1395.1128 -1971.7265 576.6137 299.76 -1108.35 1772 -1392.7496 -1947.5413 554.7917 288.41 -1480.25 1773 -1392.0138 -1977.4301 585.4162 304.33 380.91 1774 -1390.1010 -1970.2316 580.1306 301.58 1705.56 1775 -1392.7320 -1980.7075 587.9755 305.66 795.39 1776 -1397.5949 -1971.1047 573.5098 298.14 -1507.32 1777 -1395.1709 -1957.6148 562.4439 292.39 -711.84 1778 -1391.2797 -1991.7445 600.4647 312.15 1112.47 1779 -1389.6309 -1976.0127 586.3817 304.83 1625.82 1780 -1389.9921 -1992.8587 602.8666 313.40 -392.50 1781 -1389.3332 -1964.9797 575.6466 299.25 -1988.20 1782 -1387.4010 -1969.9614 582.5604 302.85 -271.70 1783 -1385.9927 -1990.7636 604.7709 314.39 1113.23 1784 -1389.5134 -1983.5510 594.0377 308.81 973.46 1785 -1388.9282 -1996.9371 608.0088 316.08 -1351.89 1786 -1386.2743 -1962.2168 575.9425 299.41 -1630.62 1787 -1383.9596 -1984.7183 600.7587 312.31 118.34 1788 -1389.8917 -1974.8573 584.9655 304.10 964.27 1789 -1390.1472 -1984.1137 593.9665 308.78 326.88 1790 -1393.5941 -1972.1563 578.5622 300.77 -1842.12 1791 -1391.8134 -1954.9763 563.1630 292.76 -1230.28 1792 -1387.4435 -1981.2354 593.7919 308.69 317.72 1793 -1387.7354 -1967.3205 579.5850 301.30 1193.31 1794 -1389.0407 -1996.7805 607.7398 315.94 -592.22 1795 -1390.2876 -1975.7120 585.4244 304.34 -2572.02 1796 -1390.2762 -1987.8629 597.5867 310.66 -1554.45 1797 -1390.8365 -1992.6717 601.8352 312.87 140.30 1798 -1389.2057 -1993.9409 604.7352 314.37 872.38 1799 -1388.7659 -2003.7660 615.0000 319.71 -1504.25 1800 -1388.7197 -1970.3231 581.6034 302.35 -2689.71 Average Values for the Last 100 Out of 1800 Dynamics Steps Simulation Time 3.6000 Picosecond Total Energy -1411.9748 Kcal/mole (+/- 19.1997) Potential Energy -1991.5285 Kcal/mole (+/- 18.1722) Kinetic Energy 579.5537 Kcal/mole (+/- 14.9858) Temperature 301.28 Kelvin (+/- 7.79) Pressure -987.21 Atmosphere (+/- 1153.40) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1800 Dynamics Steps Current Time 3.6000 Picosecond Current Potential -1970.3231 Kcal/mole Current Kinetic 581.6034 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 36 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 1801 -1385.7441 -1989.9387 604.1946 314.09 -1309.57 1802 -1384.6064 -1974.8591 590.2527 306.85 801.20 1803 -1383.7940 -1990.0261 606.2322 315.15 586.55 1804 -1380.8952 -1974.6397 593.7445 308.66 -2088.89 1805 -1381.9743 -1962.8362 580.8619 301.96 -2439.68 1806 -1381.8804 -1971.6844 589.8039 306.61 -660.45 1807 -1379.2018 -1947.7840 568.5822 295.58 1840.31 1808 -1380.1035 -1960.8818 580.7783 301.92 835.71 1809 -1378.1479 -1936.3987 558.2509 290.21 -1841.52 1810 -1380.7059 -1950.4843 569.7785 296.20 -1874.75 1811 -1374.6591 -1952.0177 577.3587 300.14 337.62 1812 -1371.7717 -1957.4792 585.7075 304.48 2146.51 1813 -1370.8483 -1969.1949 598.3466 311.05 -67.59 1814 -1372.9533 -1950.5296 577.5763 300.26 -2401.29 1815 -1378.0047 -1978.5109 600.5062 312.18 -2032.95 1816 -1379.7040 -1966.3540 586.6501 304.97 618.72 1817 -1378.0090 -1974.9448 596.9358 310.32 1648.47 1818 -1373.7945 -1961.3317 587.5372 305.43 -976.02 1819 -1374.3520 -1953.7111 579.3590 301.18 -2592.45 1820 -1371.9967 -1968.3642 596.3675 310.02 -1458.89 1821 -1370.9405 -1959.2968 588.3563 305.86 1413.02 1822 -1368.7261 -1974.6681 605.9421 315.00 1263.68 1823 -1370.4178 -1955.5513 585.1335 304.18 -1417.94 1824 -1370.3833 -1977.3430 606.9597 315.53 -2623.29 1825 -1365.3286 -1973.5881 608.2595 316.21 -799.96 1826 -1364.0964 -1985.4217 621.3253 323.00 1811.45 1827 -1367.8325 -1980.3065 612.4740 318.40 651.47 1828 -1372.4446 -1968.3766 595.9320 309.80 -1954.89 1829 -1371.1314 -1991.2453 620.1139 322.37 -2624.36 1830 -1371.9415 -1982.8798 610.9384 317.60 71.21 1831 -1371.0363 -1996.8841 625.8478 325.35 1358.00 1832 -1364.6420 -1977.7403 613.0982 318.72 -417.36 1833 -1369.0388 -1987.0068 617.9680 321.25 -2419.60 1834 -1370.2891 -1988.7791 618.4900 321.53 -1889.63 1835 -1371.4103 -1988.9696 617.5593 321.04 1316.92 1836 -1367.5790 -1985.4154 617.8364 321.19 1919.08 1837 -1367.9999 -1957.0660 589.0661 306.23 -47.57 1838 -1370.0102 -1973.4516 603.4415 313.70 -1639.86 1839 -1363.8906 -1961.0754 597.1848 310.45 -11.91 1840 -1369.8542 -1972.4356 602.5814 313.25 2410.14 1841 -1373.2912 -1961.5064 588.2153 305.79 1601.06 1842 -1368.1530 -1955.8890 587.7359 305.54 -466.64 1843 -1375.7638 -1981.5037 605.7399 314.90 -1487.83 1844 -1373.1915 -1971.8065 598.6150 311.19 643.41 1845 -1375.8673 -1987.2490 611.3816 317.83 2477.24 1846 -1376.6729 -1974.2145 597.5417 310.63 1435.87 1847 -1374.4146 -1976.8371 602.4226 313.17 -753.95 1848 -1372.9563 -1968.5114 595.5550 309.60 -970.11 1849 -1369.3898 -1969.5238 600.1340 311.98 1488.15 1850 -1369.2320 -1957.0407 587.8086 305.58 2381.79 Instantaneous Values for Frame Saved at 1850 Dynamics Steps Current Time 3.7000 Picosecond Current Potential -1957.0407 Kcal/mole Current Kinetic 587.8086 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 37 Coordinate File cationr.arc 1851 -1370.3271 -1943.0368 572.7097 297.73 1140.04 1852 -1367.5609 -1956.3613 588.8004 306.09 -957.46 1853 -1364.7090 -1952.4459 587.7369 305.54 -477.17 1854 -1362.7047 -1965.8447 603.1400 313.55 1634.18 1855 -1363.9338 -1955.0944 591.1605 307.32 2079.68 1856 -1363.6649 -1967.6438 603.9789 313.98 18.53 1857 -1364.1362 -1969.8722 605.7360 314.89 -1768.63 1858 -1364.4199 -1983.1957 618.7758 321.67 -515.99 1859 -1362.8602 -1986.3929 623.5327 324.15 1107.10 1860 -1363.8736 -1986.0793 622.2058 323.46 866.32 1861 -1364.0207 -1992.6379 628.6172 326.79 -1414.95 1862 -1362.5613 -1986.9594 624.3981 324.60 -1880.92 1863 -1360.6242 -2001.2231 640.5989 333.02 -392.92 1864 -1362.8379 -1976.2506 613.4127 318.89 1179.45 1865 -1362.1430 -1979.1515 617.0084 320.75 588.09 1866 -1360.0586 -1963.1489 603.0903 313.52 -905.00 1867 -1360.9832 -1971.3556 610.3724 317.31 -565.68 1868 -1362.8241 -1966.3817 603.5576 313.76 505.55 1869 -1358.1338 -1956.7878 598.6540 311.21 1546.40 1870 -1353.2918 -1967.8969 614.6051 319.51 569.89 1871 -1352.7604 -1950.6473 597.8869 310.81 -392.76 1872 -1352.2807 -1975.1402 622.8595 323.80 -334.29 1873 -1354.6895 -1959.4662 604.7767 314.40 906.59 1874 -1356.2421 -1968.7889 612.5467 318.44 1468.64 1875 -1349.3275 -1960.5889 611.2614 317.77 148.52 1876 -1346.9266 -1959.0871 612.1605 318.23 -188.60 1877 -1350.9850 -1965.3188 614.3338 319.36 55.82 1878 -1351.2956 -1950.7192 599.4235 311.61 928.60 1879 -1357.0650 -1961.7915 604.7266 314.37 706.95 1880 -1354.0796 -1955.8870 601.8074 312.85 19.09 1881 -1358.3449 -1968.8246 610.4796 317.36 -400.88 1882 -1358.2899 -1960.8943 602.6044 313.27 -183.63 1883 -1355.8763 -1966.2482 610.3719 317.30 433.16 1884 -1357.5705 -1967.8579 610.2874 317.26 89.52 1885 -1359.9932 -1973.5997 613.6065 318.99 -494.63 1886 -1359.9798 -1982.8764 622.8966 323.82 -800.31 1887 -1359.1039 -1980.6288 621.5249 323.10 -350.67 1888 -1363.2470 -1983.5918 620.3448 322.49 -133.79 1889 -1362.8910 -1983.7345 620.8436 322.75 -134.98 1890 -1362.9947 -1999.2048 636.2102 330.74 -700.94 1891 -1367.2075 -1991.0629 623.8555 324.31 -865.08 1892 -1369.5645 -1999.2714 629.7070 327.36 -286.14 1893 -1370.3404 -1988.7143 618.3739 321.46 -76.01 1894 -1370.4207 -1992.8461 622.4254 323.57 -81.48 1895 -1374.0221 -1999.7626 625.7405 325.29 -615.81 1896 -1378.4183 -1977.9525 599.5342 311.67 -263.37 1897 -1375.8460 -1981.0379 605.1919 314.61 -9.08 1898 -1375.6197 -1954.7441 579.1244 301.06 271.43 1899 -1376.6255 -1969.0607 592.4351 307.98 317.17 1900 -1377.9456 -1966.5390 588.5934 305.98 -276.11 Average Values for the Last 100 Out of 1900 Dynamics Steps Simulation Time 3.8000 Picosecond Total Energy -1367.8669 Kcal/mole (+/- 8.5619) Potential Energy -1971.5720 Kcal/mole (+/- 13.9464) Kinetic Energy 603.7051 Kcal/mole (+/- 15.7449) Temperature 313.84 Kelvin (+/- 8.19) Pressure -70.98 Atmosphere (+/- 1272.26) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1900 Dynamics Steps Current Time 3.8000 Picosecond Current Potential -1966.5390 Kcal/mole Current Kinetic 588.5934 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 38 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 1901 -1376.1123 -1970.3667 594.2544 308.93 -165.22 1902 -1375.9460 -1981.9515 606.0056 315.03 -178.37 1903 -1374.6797 -1972.3847 597.7050 310.72 404.49 1904 -1379.5075 -2004.1513 624.6438 324.72 -97.01 1905 -1379.7218 -1991.7226 612.0008 318.15 -582.37 1906 -1379.2608 -1999.7890 620.5282 322.58 -638.18 1907 -1381.1810 -1981.4348 600.2539 312.04 -399.40 1908 -1381.1951 -1982.2342 601.0390 312.45 377.58 1909 -1382.1300 -1975.7634 593.6334 308.60 -202.48 1910 -1385.5909 -1967.9269 582.3360 302.73 -403.07 1911 -1385.7759 -1980.1363 594.3603 308.98 -427.26 1912 -1387.8096 -1952.1109 564.3013 293.35 199.63 1913 -1388.8509 -1975.9151 587.0643 305.19 493.61 1914 -1389.6025 -1969.5052 579.9027 301.47 206.64 1915 -1388.7070 -1985.9605 597.2535 310.49 -164.35 1916 -1387.7163 -1990.5158 602.7995 313.37 -856.38 1917 -1387.8782 -1984.7030 596.8248 310.26 -93.94 1918 -1387.1902 -2001.3659 614.1756 319.28 265.64 1919 -1391.4409 -1989.7388 598.2979 311.03 389.54 1920 -1395.6015 -2006.8162 611.2147 317.74 -653.75 1921 -1394.8048 -1980.3534 585.5485 304.40 -858.83 1922 -1395.0822 -1992.4511 597.3688 310.55 420.63 1923 -1391.7535 -1984.7389 592.9854 308.27 751.37 1924 -1391.7539 -1983.4965 591.7427 307.62 280.12 1925 -1395.2148 -1993.2164 598.0016 310.87 -1341.44 1926 -1393.7623 -1974.3468 580.5845 301.82 -878.72 1927 -1393.2992 -2001.7865 608.4873 316.33 268.86 1928 -1400.2641 -1982.0434 581.7793 302.44 356.33 1929 -1397.8404 -1998.5830 600.7426 312.30 -985.07 1930 -1399.1161 -1992.4743 593.3582 308.46 -2035.43 1931 -1396.6765 -1990.8635 594.1869 308.89 -750.44 1932 -1399.4301 -1988.0721 588.6420 306.01 50.75 1933 -1397.6058 -1981.5235 583.9178 303.55 218.88 1934 -1399.5255 -1994.4797 594.9542 309.29 -1124.14 1935 -1396.7039 -1979.4754 582.7715 302.96 -1317.15 1936 -1399.0691 -1998.7653 599.6962 311.76 -423.18 1937 -1395.7713 -1975.1058 579.3345 301.17 331.92 1938 -1393.1715 -1984.9601 591.7885 307.64 358.36 1939 -1395.4367 -1991.7418 596.3051 309.99 -754.44 1940 -1395.8962 -1986.7231 590.8269 307.14 -623.85 1941 -1395.1561 -1996.0162 600.8601 312.36 -6.76 1942 -1391.8692 -1971.9800 580.1108 301.57 651.63 1943 -1390.3655 -1983.7220 593.3565 308.46 233.91 1944 -1385.1507 -1982.9176 597.7670 310.75 -181.14 1945 -1386.1915 -1995.1626 608.9712 316.58 161.55 1946 -1388.9436 -2000.1257 611.1822 317.73 71.18 1947 -1385.8815 -1993.0029 607.1215 315.62 468.94 1948 -1387.5339 -2007.0121 619.4782 322.04 161.27 1949 -1388.1499 -1998.7708 610.6209 317.43 181.25 1950 -1388.2151 -2023.5100 635.2949 330.26 49.81 Instantaneous Values for Frame Saved at 1950 Dynamics Steps Current Time 3.9000 Picosecond Current Potential -2023.5100 Kcal/mole Current Kinetic 635.2949 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 39 Coordinate File cationr.arc 1951 -1391.3202 -1996.5350 605.2149 314.62 -186.29 1952 -1389.7693 -1991.5442 601.7749 312.84 407.30 1953 -1387.3342 -1987.0542 599.7200 311.77 356.43 1954 -1391.1813 -1974.9399 583.7587 303.47 671.47 1955 -1394.3761 -2003.6134 609.2373 316.71 134.59 1956 -1396.0527 -1974.6947 578.6420 300.81 43.70 1957 -1396.9722 -1990.9305 593.9583 308.77 86.38 1958 -1396.5172 -1983.1138 586.5966 304.95 -120.05 1959 -1395.6176 -1995.6078 599.9902 311.91 529.65 1960 -1396.8911 -2013.1472 616.2561 320.36 322.45 1961 -1397.4963 -1999.6918 602.1955 313.05 102.42 1962 -1395.0917 -2005.5826 610.4909 317.37 -780.69 1963 -1393.0406 -1985.8202 592.7797 308.16 -142.97 1964 -1397.7133 -2007.2732 609.5599 316.88 1357.19 1965 -1398.1687 -2005.2780 607.1093 315.61 1377.23 1966 -1401.1326 -1999.9463 598.8137 311.30 18.87 1967 -1399.4323 -1993.1825 593.7502 308.66 -1232.66 1968 -1396.9493 -1984.1514 587.2021 305.26 542.35 1969 -1394.3688 -1999.8016 605.4328 314.74 2915.11 1970 -1395.6878 -2000.7527 605.0649 314.55 1960.23 1971 -1400.5183 -1993.9611 593.4428 308.50 -1018.65 1972 -1399.8041 -1983.3423 583.5382 303.36 -1796.40 1973 -1397.0630 -1967.7505 570.6875 296.67 1160.37 1974 -1394.8108 -1979.7152 584.9044 304.07 3673.74 1975 -1394.9356 -1985.8407 590.9051 307.18 1791.39 1976 -1392.6694 -1975.8722 583.2028 303.18 -1557.89 1977 -1390.1563 -1981.1580 591.0017 307.24 -1807.63 1978 -1388.1983 -1970.6759 582.4776 302.80 1680.67 1979 -1387.1244 -1987.5533 600.4288 312.14 3889.52 1980 -1389.1522 -1993.1417 603.9895 313.99 1073.04 1981 -1394.0759 -1982.7741 588.6982 306.04 -2363.98 1982 -1394.5791 -1990.6437 596.0647 309.87 -1938.64 1983 -1388.1381 -1970.7951 582.6570 302.90 2581.70 1984 -1390.3883 -1988.3374 597.9491 310.85 4164.30 1985 -1392.3020 -1978.1878 585.8857 304.58 520.59 1986 -1388.8750 -1976.0034 587.1284 305.22 -2837.04 1987 -1387.7142 -1959.9789 572.2647 297.49 -1341.23 1988 -1387.3470 -1950.3532 563.0062 292.68 3791.39 1989 -1384.9785 -1966.7373 581.7588 302.43 4213.76 1990 -1385.8882 -1954.6940 568.8058 295.70 -364.75 1991 -1383.5846 -1973.1111 589.5264 306.47 -3453.04 1992 -1381.1772 -1958.6934 577.5162 300.22 -523.59 1993 -1382.5348 -1968.5070 585.9722 304.62 4114.77 1994 -1389.6860 -1979.4650 589.7790 306.60 2795.05 1995 -1392.5883 -1979.8800 587.2917 305.31 -2170.09 1996 -1389.8414 -1988.4797 598.6383 311.21 -4090.87 1997 -1388.3334 -1964.2108 575.8773 299.37 243.33 1998 -1382.6382 -1962.1479 579.5097 301.26 4006.31 1999 -1381.5027 -1951.4040 569.9013 296.27 1799.83 2000 -1382.4330 -1966.9890 584.5560 303.88 -2934.31 Average Values for the Last 100 Out of 2000 Dynamics Steps Simulation Time 4.0000 Picosecond Total Energy -1390.8368 Kcal/mole (+/- 6.1098) Potential Energy -1984.9498 Kcal/mole (+/- 13.9983) Kinetic Energy 594.1129 Kcal/mole (+/- 12.9782) Temperature 308.85 Kelvin (+/- 6.75) Pressure 128.76 Atmosphere (+/- 1568.26) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2000 Dynamics Steps Current Time 4.0000 Picosecond Current Potential -1966.9890 Kcal/mole Current Kinetic 584.5560 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 40 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 2001 -1383.7907 -1962.0114 578.2207 300.59 -3615.44 2002 -1382.0158 -1960.0639 578.0482 300.50 1114.87 2003 -1379.7155 -1968.0966 588.3811 305.87 3640.38 2004 -1389.4950 -1967.5221 578.0271 300.49 559.75 2005 -1389.0051 -1996.5773 607.5721 315.85 -3844.49 2006 -1387.6860 -1987.5488 599.8628 311.84 -2920.97 2007 -1384.5464 -1992.4042 607.8578 316.00 1865.64 2008 -1387.6119 -1974.0622 586.4503 304.87 3077.01 2009 -1388.1976 -1971.9061 583.7085 303.44 -367.05 2010 -1388.7845 -1979.0526 590.2681 306.85 -3599.97 2011 -1388.9761 -1968.3426 579.3666 301.19 -1103.67 2012 -1386.3037 -1965.5675 579.2638 301.13 2838.31 2013 -1384.3828 -1946.1156 561.7328 292.02 2903.95 2014 -1386.6079 -1955.1642 568.5563 295.57 -872.81 2015 -1383.7055 -1953.9151 570.2097 296.43 -2518.51 2016 -1382.1353 -1961.6478 579.5125 301.26 499.83 2017 -1381.6536 -1956.3735 574.7199 298.77 3325.55 2018 -1379.3995 -1946.1406 566.7411 294.62 2070.12 2019 -1379.9548 -1947.2467 567.2918 294.91 -1113.08 2020 -1381.5143 -1956.5088 574.9945 298.91 -1209.43 2021 -1378.5791 -1957.5389 578.9598 300.98 1382.98 2022 -1377.9278 -1948.1187 570.1909 296.42 2846.21 2023 -1373.6057 -1950.7735 577.1678 300.04 1206.69 2024 -1375.5419 -1954.4191 578.8772 300.93 -902.08 2025 -1375.3995 -1970.9056 595.5061 309.58 -297.66 2026 -1375.4070 -1975.6915 600.2845 312.06 1853.22 2027 -1373.6666 -1978.3478 604.6812 314.35 2108.03 2028 -1379.5906 -1974.7304 595.1399 309.39 21.48 2029 -1375.7800 -1986.6894 610.9094 317.58 -900.46 2030 -1375.5243 -1996.6227 621.0984 322.88 243.62 2031 -1374.1713 -1994.5211 620.3498 322.49 1460.58 2032 -1371.7483 -1985.8012 614.0530 319.22 1030.41 2033 -1370.2689 -1976.8031 606.5343 315.31 76.46 2034 -1369.6511 -1978.9006 609.2495 316.72 -161.78 2035 -1371.8951 -1976.7457 604.8506 314.43 900.72 2036 -1374.1867 -1979.3398 605.1531 314.59 1679.62 2037 -1376.6294 -1962.9533 586.3239 304.80 1173.13 2038 -1380.4470 -1967.1078 586.6608 304.98 634.05 2039 -1378.9995 -1969.5715 590.5720 307.01 762.86 2040 -1377.4940 -1970.6170 593.1229 308.34 1565.50 2041 -1382.7419 -1973.4431 590.7012 307.08 1712.12 2042 -1386.9614 -1955.6538 568.6924 295.64 1479.80 2043 -1384.2694 -1972.1247 587.8552 305.60 986.26 2044 -1384.3421 -1965.9493 581.6071 302.35 1208.34 2045 -1384.8303 -1966.4483 581.6180 302.36 1761.20 2046 -1385.4930 -1960.7109 575.2179 299.03 1546.18 2047 -1388.5431 -1962.8002 574.2572 298.53 1182.58 2048 -1389.2838 -1970.7192 581.4354 302.26 597.33 2049 -1390.6857 -1968.6947 578.0090 300.48 929.73 2050 -1391.6359 -1983.7848 592.1489 307.83 944.86 Instantaneous Values for Frame Saved at 2050 Dynamics Steps Current Time 4.1000 Picosecond Current Potential -1983.7848 Kcal/mole Current Kinetic 592.1489 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 41 Coordinate File cationr.arc 2051 -1386.6033 -1963.5432 576.9400 299.93 774.08 2052 -1384.1462 -1982.7625 598.6163 311.19 548.72 2053 -1381.1560 -1978.5304 597.3744 310.55 166.74 2054 -1381.1850 -1977.5126 596.3276 310.00 682.72 2055 -1378.9307 -1987.8315 608.9008 316.54 357.64 2056 -1380.0339 -1963.0361 583.0022 303.08 154.67 2057 -1382.5688 -1986.1180 603.5493 313.76 -303.86 2058 -1382.6616 -1968.4742 585.8126 304.54 -296.06 2059 -1390.6452 -1980.5151 589.8699 306.65 -116.49 2060 -1389.6620 -1978.4146 588.7525 306.07 -391.15 2061 -1389.7637 -1983.1878 593.4241 308.49 -340.13 2062 -1389.6543 -1999.5180 609.8637 317.04 -1265.08 2063 -1384.4178 -1998.1131 613.6952 319.03 -940.33 2064 -1384.0603 -2020.9383 636.8780 331.08 -799.90 2065 -1382.9470 -1997.4998 614.5528 319.48 -668.40 2066 -1385.0919 -2021.4861 636.3942 330.83 -1074.48 2067 -1381.3570 -1997.6766 616.3196 320.40 -1622.35 2068 -1380.9544 -1996.9158 615.9614 320.21 -1022.75 2069 -1382.3670 -1988.1249 605.7579 314.91 -779.22 2070 -1386.6386 -1963.3356 576.6969 299.80 -43.94 2071 -1387.9441 -1977.7115 589.7674 306.59 -711.77 2072 -1382.6079 -1948.3772 565.7694 294.12 -597.77 2073 -1382.1119 -1977.7792 595.6673 309.66 -395.06 2074 -1386.0692 -1950.2118 564.1426 293.27 -24.96 2075 -1391.4417 -1976.0803 584.6385 303.93 572.71 2076 -1392.8177 -1980.7916 587.9739 305.66 -234.98 2077 -1392.4246 -1974.1811 581.7565 302.43 -99.42 2078 -1390.9493 -1995.8133 604.8640 314.44 -646.46 2079 -1388.7365 -1958.3719 569.6354 296.13 286.70 2080 -1392.5884 -1997.4916 604.9032 314.46 622.21 2081 -1393.2316 -1971.9621 578.7304 300.86 103.81 2082 -1393.0403 -1990.2078 597.1675 310.44 -252.95 2083 -1393.6042 -1977.3967 583.7925 303.49 -874.63 2084 -1390.9446 -1962.6661 571.7215 297.21 660.84 2085 -1391.2696 -1987.2104 595.9408 309.80 659.16 2086 -1393.7619 -1955.3407 561.5788 291.94 193.85 2087 -1395.1200 -1980.5186 585.3986 304.32 -1005.86 2088 -1399.0344 -1942.0216 542.9872 282.27 -917.61 2089 -1401.4711 -1958.8151 557.3440 289.74 741.41 2090 -1397.3529 -1962.0359 564.6829 293.55 643.86 2091 -1395.6089 -1962.6412 567.0323 294.77 70.15 2092 -1397.3965 -1985.3375 587.9410 305.64 -1507.63 2093 -1397.2520 -1947.6616 550.4096 286.13 -565.98 2094 -1396.5061 -1985.2021 588.6960 306.04 680.89 2095 -1392.0353 -1973.9146 581.8793 302.49 352.99 2096 -1390.9438 -2001.4951 610.5513 317.40 -647.62 2097 -1392.4237 -1999.8397 607.4160 315.77 -1811.06 2098 -1387.5702 -1975.7625 588.1923 305.77 -323.99 2099 -1388.6173 -1999.7622 611.1449 317.71 217.98 2100 -1386.6468 -1981.2546 594.6078 309.11 407.56 Average Values for the Last 100 Out of 2100 Dynamics Steps Simulation Time 4.2000 Picosecond Total Energy -1385.1715 Kcal/mole (+/- 6.8642) Potential Energy -1974.2418 Kcal/mole (+/- 16.2247) Kinetic Energy 589.0704 Kcal/mole (+/- 17.5294) Temperature 306.23 Kelvin (+/- 9.11) Pressure 183.79 Atmosphere (+/- 1383.51) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2100 Dynamics Steps Current Time 4.2000 Picosecond Current Potential -1981.2546 Kcal/mole Current Kinetic 594.6078 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 42 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 2101 -1390.8431 -2019.4380 628.5950 326.78 -882.63 2102 -1391.7702 -1982.4735 590.7033 307.08 -1772.21 2103 -1390.6873 -1985.9518 595.2645 309.45 -577.27 2104 -1387.8331 -1979.0552 591.2221 307.35 35.03 2105 -1385.4042 -1972.3493 586.9451 305.13 549.02 2106 -1387.2709 -1995.5965 608.3256 316.24 -1102.58 2107 -1386.3851 -1954.7108 568.3257 295.45 -1444.74 2108 -1385.6194 -1968.5323 582.9129 303.03 -453.64 2109 -1382.7264 -1938.1371 555.4108 288.73 920.24 2110 -1385.6965 -1963.8800 578.1835 300.57 1138.46 2111 -1388.7234 -1963.9732 575.2498 299.05 -809.55 2112 -1389.8205 -1951.0421 561.2216 291.75 -857.25 2113 -1390.0146 -1969.5331 579.5185 301.27 62.38 2114 -1389.1500 -1955.0561 565.9061 294.19 1598.53 2115 -1390.4726 -1989.4738 599.0012 311.39 753.22 2116 -1391.0392 -1972.7964 581.7572 302.43 -724.47 2117 -1392.4577 -1987.7327 595.2751 309.46 -563.04 2118 -1389.2416 -1970.8269 581.5853 302.34 198.28 2119 -1386.2341 -1979.0713 592.8372 308.19 1312.74 2120 -1388.0801 -1991.1631 603.0830 313.52 203.12 2121 -1384.6629 -1966.0253 581.3624 302.22 -397.59 2122 -1385.7873 -1989.0205 603.2332 313.59 -446.93 2123 -1385.7540 -1964.9281 579.1741 301.09 422.84 2124 -1388.3965 -1980.6779 592.2814 307.90 645.92 2125 -1389.7136 -1970.9213 581.2077 302.14 -47.41 2126 -1394.8495 -1980.2607 585.4112 304.33 -156.26 2127 -1392.6580 -1986.1318 593.4738 308.52 -422.97 2128 -1400.1774 -1982.1346 581.9572 302.53 77.85 2129 -1402.9545 -1993.3462 590.3917 306.92 -555.46 2130 -1398.2079 -1969.7970 571.5891 297.14 -841.67 2131 -1396.7733 -1985.3867 588.6134 305.99 -536.04 2132 -1399.4347 -1967.4475 568.0128 295.28 -242.50 2133 -1400.8685 -1981.3109 580.4424 301.75 -384.50 2134 -1398.5323 -1972.1184 573.5861 298.18 -1015.64 2135 -1398.7334 -1966.6516 567.9183 295.24 -510.00 2136 -1396.9888 -1976.7886 579.7998 301.41 -160.05 2137 -1398.0025 -1973.8966 575.8942 299.38 193.54 2138 -1395.6380 -1993.3107 597.6727 310.70 -530.67 2139 -1395.3928 -1980.5357 585.1430 304.19 -944.38 2140 -1397.2644 -1996.1246 598.8602 311.32 -413.57 2141 -1398.9256 -1987.5267 588.6011 305.99 215.58 2142 -1397.4418 -1991.0345 593.5927 308.58 450.18 2143 -1396.0791 -1991.4092 595.3301 309.49 -715.21 2144 -1395.6392 -1976.9170 581.2778 302.18 -719.44 2145 -1399.8022 -1982.6466 582.8443 302.99 182.47 2146 -1398.8549 -1964.9495 566.0946 294.29 1346.40 2147 -1397.7742 -1971.2215 573.4473 298.11 1110.65 2148 -1400.8086 -1957.4433 556.6347 289.37 -145.42 2149 -1397.5720 -1963.1875 565.6155 294.04 -180.30 2150 -1396.9666 -1965.3116 568.3450 295.46 554.22 Instantaneous Values for Frame Saved at 2150 Dynamics Steps Current Time 4.3000 Picosecond Current Potential -1965.3116 Kcal/mole Current Kinetic 568.3450 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 43 Coordinate File cationr.arc 2151 -1397.3921 -1961.5687 564.1766 293.29 1659.04 2152 -1397.3270 -1975.8380 578.5110 300.74 926.40 2153 -1398.7994 -1967.5549 568.7555 295.67 -89.44 2154 -1398.3192 -1992.0147 593.6955 308.64 -246.22 2155 -1395.3982 -1985.1588 589.7605 306.59 551.37 2156 -1394.9062 -1990.8759 595.9697 309.82 1407.87 2157 -1399.4050 -1987.4339 588.0289 305.69 621.27 2158 -1403.2334 -1979.3430 576.1095 299.49 -369.81 2159 -1400.3626 -1990.4496 590.0869 306.76 -737.41 2160 -1398.5860 -1973.5615 574.9754 298.90 654.76 2161 -1400.3270 -1981.1739 580.8470 301.96 1189.66 2162 -1396.7819 -1970.1718 573.3899 298.08 168.49 2163 -1392.9794 -1981.7226 588.7432 306.06 -873.88 2164 -1390.4629 -1983.8262 593.3633 308.46 -947.58 2165 -1388.9071 -1983.8506 594.9435 309.28 262.85 2166 -1391.5311 -1975.1269 583.5958 303.39 261.49 2167 -1393.6763 -1963.5738 569.8975 296.26 -586.23 2168 -1397.3049 -1980.0300 582.7251 302.93 -1372.65 2169 -1397.5818 -1977.8216 580.2398 301.64 -929.43 2170 -1398.3241 -1980.3522 582.0281 302.57 -110.93 2171 -1400.1511 -1974.2318 574.0808 298.44 -566.18 2172 -1397.6288 -1981.4521 583.8232 303.50 -1394.55 2173 -1396.6219 -1996.3278 599.7059 311.76 -1617.35 2174 -1394.5732 -2003.4833 608.9101 316.54 -1088.75 2175 -1392.7910 -2004.2049 611.4139 317.85 -1116.66 2176 -1394.3264 -1989.2571 594.9307 309.28 -1497.23 2177 -1394.0671 -1990.6686 596.6015 310.15 -1755.32 2178 -1394.1581 -1996.3067 602.1485 313.03 -1503.34 2179 -1394.3575 -1995.8298 601.4722 312.68 -923.63 2180 -1389.7791 -1978.3381 588.5590 305.97 -866.33 2181 -1387.0975 -1967.3985 580.3010 301.67 -1328.33 2182 -1384.8387 -1970.7147 585.8760 304.57 -1489.80 2183 -1385.1532 -1970.1224 584.9692 304.10 -763.72 2184 -1381.6847 -1964.0016 582.3170 302.72 -109.82 2185 -1386.8520 -1959.3054 572.4534 297.59 -551.58 2186 -1386.9129 -1952.5713 565.6584 294.06 -1298.41 2187 -1388.5595 -1960.9456 572.3861 297.56 -923.77 2188 -1391.1269 -1981.0331 589.9063 306.67 -195.59 2189 -1388.9531 -1979.2240 590.2710 306.86 -284.45 2190 -1388.4571 -1992.3966 603.9395 313.96 -1355.89 2191 -1388.5479 -1999.9307 611.3828 317.83 -2004.02 2192 -1384.7823 -2011.6747 626.8924 325.89 -1136.41 2193 -1387.4653 -2018.5995 631.1342 328.10 -543.08 2194 -1386.0844 -1996.9972 610.9128 317.59 -897.04 2195 -1386.2584 -1994.3826 608.1242 316.14 -1892.66 2196 -1383.6779 -1982.3101 598.6322 311.20 -1462.24 2197 -1380.6158 -1989.2854 608.6696 316.42 -371.92 2198 -1385.7096 -1978.8327 593.1231 308.34 -575.13 2199 -1382.4479 -1977.4824 595.0345 309.33 -1439.61 2200 -1382.7538 -1975.6348 592.8810 308.21 -2057.70 Average Values for the Last 100 Out of 2200 Dynamics Steps Simulation Time 4.4000 Picosecond Total Energy -1392.4816 Kcal/mole (+/- 5.6321) Potential Energy -1979.3365 Kcal/mole (+/- 14.0479) Kinetic Energy 586.8548 Kcal/mole (+/- 14.6428) Temperature 305.08 Kelvin (+/- 7.61) Pressure -381.54 Atmosphere (+/- 845.56) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2200 Dynamics Steps Current Time 4.4000 Picosecond Current Potential -1975.6348 Kcal/mole Current Kinetic 592.8810 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 44 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 2201 -1381.4298 -1976.5377 595.1079 309.37 -899.15 2202 -1387.3065 -1995.1321 607.8256 315.98 -353.38 2203 -1382.4514 -1978.6256 596.1742 309.92 -705.95 2204 -1381.5570 -1990.9349 609.3779 316.79 -1529.92 2205 -1383.4619 -1976.7649 593.3031 308.43 -1501.93 2206 -1384.2690 -1989.1605 604.8915 314.46 -374.33 2207 -1385.9985 -1989.9184 603.9198 313.95 -77.79 2208 -1388.8474 -1986.4701 597.6228 310.68 -590.49 2209 -1390.2647 -1991.4327 601.1680 312.52 -1838.12 2210 -1390.1839 -1983.0219 592.8380 308.19 -1280.67 2211 -1390.4095 -2004.1219 613.7123 319.04 -199.38 2212 -1395.8670 -1982.5736 586.7066 305.00 143.63 2213 -1392.4782 -1995.1790 602.7008 313.32 -745.17 2214 -1390.1925 -1980.6340 590.4415 306.94 -1639.17 2215 -1390.3043 -1985.2293 594.9250 309.27 -246.52 2216 -1388.1387 -1986.3961 598.2574 311.01 767.92 2217 -1389.4147 -1969.7927 580.3780 301.71 850.00 2218 -1393.0911 -1985.3477 592.2566 307.89 -1047.34 2219 -1392.8272 -1958.4368 565.6096 294.03 -1214.39 2220 -1392.7448 -1990.0026 597.2578 310.49 359.32 2221 -1396.0302 -1975.5194 579.4892 301.25 1037.78 2222 -1396.1188 -1992.3567 596.2380 309.96 108.00 2223 -1394.7999 -2000.3662 605.5663 314.81 -1948.27 2224 -1394.4626 -1984.3781 589.9155 306.67 -868.18 2225 -1397.3774 -2003.5782 606.2008 315.14 555.49 2226 -1398.8536 -1970.8537 572.0001 297.36 1014.62 2227 -1398.3696 -2001.4947 603.1251 313.54 -535.32 2228 -1400.0403 -1978.0464 578.0061 300.48 -1414.80 2229 -1402.2352 -1993.2632 591.0281 307.25 127.24 2230 -1404.0390 -1986.9096 582.8706 303.01 484.63 2231 -1406.8792 -1982.0668 575.1876 299.01 327.33 2232 -1410.2832 -2011.4804 601.1972 312.54 -1473.60 2233 -1408.9896 -1984.7505 575.7609 299.31 -1009.04 2234 -1413.5087 -2022.2411 608.7323 316.45 -69.29 2235 -1411.9039 -1981.7281 569.8242 296.23 127.80 2236 -1414.9116 -2002.2571 587.3454 305.33 -218.25 2237 -1415.3857 -1998.3334 582.9477 303.05 -1262.62 2238 -1419.4912 -1989.1460 569.6547 296.14 -120.00 2239 -1420.3655 -2000.9951 580.6296 301.84 -95.25 2240 -1416.5730 -1958.4387 541.8657 281.69 272.66 2241 -1419.8365 -2000.6174 580.7809 301.92 -403.92 2242 -1418.3988 -1968.0027 549.6040 285.71 -191.85 2243 -1419.6202 -2002.2867 582.6665 302.90 407.07 2244 -1424.4257 -1979.3899 554.9643 288.50 -429.29 2245 -1427.2496 -1988.3017 561.0520 291.67 -36.46 2246 -1429.2403 -2006.5438 577.3035 300.11 -788.60 2247 -1428.5443 -1992.9992 564.4549 293.43 -149.75 2248 -1427.0695 -2035.3243 608.2548 316.20 -1133.76 2249 -1427.3204 -1979.4412 552.1208 287.02 -1193.52 2250 -1427.9060 -2022.7673 594.8613 309.24 -917.76 Instantaneous Values for Frame Saved at 2250 Dynamics Steps Current Time 4.5000 Picosecond Current Potential -2022.7673 Kcal/mole Current Kinetic 594.8613 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 45 Coordinate File cationr.arc 2251 -1429.7207 -1995.0492 565.3285 293.89 -936.99 2252 -1429.2264 -2017.3800 588.1536 305.75 -295.53 2253 -1428.4629 -2015.9680 587.5051 305.42 -1694.76 2254 -1430.3652 -1986.1483 555.7831 288.93 -1393.03 2255 -1428.0142 -2016.9043 588.8901 306.14 -1510.18 2256 -1428.7070 -1980.2054 551.4984 286.70 -341.58 2257 -1435.2777 -2024.7339 589.4562 306.43 -548.50 2258 -1431.3317 -1991.3638 560.0321 291.14 -2212.62 2259 -1430.3183 -1998.9604 568.6421 295.61 -2080.90 2260 -1430.1440 -2007.3230 577.1790 300.05 -1470.54 2261 -1428.8748 -1994.6385 565.7637 294.12 397.69 2262 -1430.7037 -2037.3188 606.6151 315.35 -857.94 2263 -1433.3956 -2000.8690 567.4734 295.00 -2824.20 2264 -1433.2906 -2012.0833 578.7926 300.89 -2624.43 2265 -1429.3413 -2004.6022 575.2609 299.05 -600.84 2266 -1431.2779 -2000.4735 569.1956 295.90 1350.07 2267 -1432.9961 -2015.2452 582.2490 302.69 -988.10 2268 -1433.9784 -1989.5129 555.5345 288.80 -3025.83 2269 -1433.9453 -1999.6714 565.7261 294.10 -2110.03 2270 -1434.5378 -1985.4879 550.9500 286.41 698.19 2271 -1438.5490 -2003.3599 564.8110 293.62 1621.64 2272 -1440.4551 -2010.5465 570.0914 296.36 -1984.48 2273 -1437.8515 -1991.6413 553.7898 287.89 -3868.26 2274 -1438.7550 -2008.5593 569.8042 296.22 -1777.48 2275 -1431.5605 -1986.9044 555.3439 288.70 1719.13 2276 -1434.7929 -2012.8047 578.0118 300.48 1261.80 2277 -1429.8096 -2008.5564 578.7469 300.86 -2908.68 2278 -1431.3383 -1994.5786 563.2403 292.80 -3904.19 2279 -1432.8808 -2007.4495 574.5687 298.69 -869.67 2280 -1435.1029 -1991.8117 556.7087 289.41 2169.51 2281 -1437.7936 -2018.5693 580.7757 301.92 -93.19 2282 -1440.2899 -2009.2403 568.9504 295.77 -4156.71 2283 -1438.3561 -2011.0795 572.7234 297.73 -3654.11 2284 -1436.9056 -2006.6311 569.7255 296.17 49.68 2285 -1435.1208 -1998.9518 563.8310 293.11 2104.82 2286 -1438.5213 -2004.2137 565.6924 294.08 -1087.04 2287 -1440.1331 -1990.1031 549.9700 285.90 -4102.91 2288 -1436.8428 -1996.9993 560.1564 291.20 -2595.27 2289 -1437.4181 -1977.7343 540.3162 280.89 1190.07 2290 -1437.9132 -1980.4873 542.5741 282.06 2031.88 2291 -1438.9053 -1983.3746 544.4693 283.05 -1766.08 2292 -1437.6646 -1980.7313 543.0667 282.32 -4007.63 2293 -1437.7508 -1996.8012 559.0504 290.63 -1678.86 2294 -1435.1934 -1991.8040 556.6106 289.36 1668.19 2295 -1441.1478 -2001.0631 559.9154 291.07 789.56 2296 -1444.6101 -2011.0558 566.4457 294.47 -3115.34 2297 -1443.0048 -2008.8656 565.8608 294.17 -3914.23 2298 -1440.5515 -2016.2885 575.7370 299.30 -778.42 2299 -1443.6294 -2007.0401 563.4107 292.89 1802.92 2300 -1447.0235 -2013.5467 566.5232 294.51 -318.52 Average Values for the Last 100 Out of 2300 Dynamics Steps Simulation Time 4.6000 Picosecond Total Energy -1419.0525 Kcal/mole (+/- 19.6321) Potential Energy -1995.8432 Kcal/mole (+/- 15.0522) Kinetic Energy 576.7907 Kcal/mole (+/- 18.3380) Temperature 299.85 Kelvin (+/- 9.53) Pressure -751.62 Atmosphere (+/- 1458.72) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2300 Dynamics Steps Current Time 4.6000 Picosecond Current Potential -2013.5467 Kcal/mole Current Kinetic 566.5232 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 46 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 2301 -1448.9330 -2005.3572 556.4242 289.26 -3827.93 2302 -1445.0988 -2014.5851 569.4864 296.05 -3080.72 2303 -1438.8973 -2008.7127 569.8154 296.22 435.26 2304 -1437.6147 -2000.8244 563.2097 292.79 1905.15 2305 -1443.4372 -2011.7659 568.3287 295.45 -1245.09 2306 -1442.8651 -2009.5647 566.6996 294.60 -3870.87 2307 -1442.3355 -2024.6191 582.2836 302.70 -2428.34 2308 -1441.2486 -2012.1774 570.9288 296.80 927.93 2309 -1441.5847 -2016.5641 574.9794 298.91 1103.16 2310 -1444.5336 -2014.2350 569.7014 296.16 -2205.38 2311 -1446.2128 -2021.0271 574.8143 298.82 -3568.51 2312 -1446.1533 -2026.7501 580.5968 301.83 -1349.46 2313 -1440.8283 -2017.8204 576.9920 299.95 1713.56 2314 -1440.9920 -2018.6732 577.6812 300.31 849.33 2315 -1445.3985 -2011.2242 565.8257 294.15 -2207.07 2316 -1451.6962 -2026.3396 574.6434 298.73 -2959.31 2317 -1451.1717 -2014.7466 563.5748 292.98 -246.10 2318 -1452.1979 -2012.3841 560.1862 291.22 2111.95 2319 -1457.4196 -2011.3702 553.9506 287.97 375.03 2320 -1456.0987 -2008.9902 552.8914 287.42 -2395.31 2321 -1458.3658 -2025.2925 566.9268 294.72 -2471.72 2322 -1457.8170 -2015.3692 557.5522 289.85 583.02 2323 -1457.3213 -2015.7884 558.4671 290.32 2301.00 2324 -1459.7061 -2014.9540 555.2479 288.65 218.98 2325 -1458.6059 -2018.8128 560.2069 291.23 -2438.33 2326 -1459.5260 -2023.2356 563.7095 293.05 -1969.74 2327 -1456.2295 -2020.7705 564.5411 293.48 1295.91 2328 -1453.5862 -2016.5298 562.9436 292.65 2365.37 2329 -1456.6492 -2017.9316 561.2825 291.79 -351.07 2330 -1460.3081 -2028.7317 568.4236 295.50 -2797.56 2331 -1459.4317 -2026.4179 566.9862 294.75 -1508.93 2332 -1451.9761 -2018.2060 566.2299 294.36 1836.87 2333 -1449.1525 -2015.3454 566.1929 294.34 2343.43 2334 -1453.0509 -2014.2961 561.2452 291.77 -703.55 2335 -1452.1893 -2016.3338 564.1445 293.27 -2799.14 2336 -1449.1379 -2008.8411 559.7031 290.96 -673.28 2337 -1448.6184 -2001.3949 552.7765 287.36 2714.12 2338 -1451.4779 -2002.4526 550.9748 286.43 2363.19 2339 -1455.3361 -2006.9958 551.6597 286.78 -1239.17 2340 -1451.3805 -2012.1079 560.7274 291.50 -2652.10 2341 -1454.4643 -2005.4949 551.0306 286.46 -5.30 2342 -1451.8541 -1996.8615 545.0075 283.32 2867.10 2343 -1451.1562 -2009.8217 558.6655 290.42 1428.24 2344 -1448.8691 -2007.0222 558.1531 290.16 -2078.93 2345 -1444.9755 -2015.5584 570.5829 296.62 -2751.41 2346 -1440.5926 -2005.4834 564.8908 293.66 250.11 2347 -1442.4905 -2006.8975 564.4070 293.41 2543.26 2348 -1443.8006 -2015.5831 571.7824 297.24 166.07 2349 -1445.9364 -2014.5852 568.6488 295.61 -3259.23 2350 -1447.5116 -2025.1154 577.6038 300.27 -3486.00 Instantaneous Values for Frame Saved at 2350 Dynamics Steps Current Time 4.7000 Picosecond Current Potential -2025.1154 Kcal/mole Current Kinetic 577.6038 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 47 Coordinate File cationr.arc 2351 -1441.3963 -1997.9013 556.5050 289.30 170.10 2352 -1445.3790 -2010.9957 565.6167 294.04 1989.63 2353 -1452.6380 -2010.1146 557.4767 289.81 -1037.72 2354 -1453.6488 -2013.9584 560.3096 291.28 -4041.15 2355 -1449.7448 -2014.3674 564.6226 293.52 -3334.05 2356 -1450.0389 -1991.3756 541.3368 281.42 864.55 2357 -1451.2671 -2013.8093 562.5422 292.44 1764.80 2358 -1452.7061 -2004.7601 552.0540 286.99 -1965.55 2359 -1457.1243 -2020.6888 563.5644 292.97 -4896.80 2360 -1455.1169 -2015.2042 560.0874 291.16 -3245.10 2361 -1454.9499 -1998.6447 543.6948 282.64 1220.83 2362 -1456.7077 -2015.0268 558.3191 290.24 823.13 2363 -1452.5594 -1995.0148 542.4555 282.00 -3381.18 2364 -1453.5834 -2016.3407 562.7573 292.55 -5622.06 2365 -1452.6129 -2002.1066 549.4937 285.66 -2772.83 2366 -1452.8209 -2003.1852 550.3643 286.11 1267.08 2367 -1451.6244 -2016.6706 565.0462 293.74 -495.71 2368 -1451.3423 -2010.8640 559.5217 290.87 -4754.08 2369 -1448.1916 -2033.8113 585.6197 304.44 -5984.02 2370 -1443.1709 -2004.1031 560.9321 291.60 -1792.48 2371 -1448.5001 -2017.9917 569.4916 296.05 1531.35 2372 -1450.0817 -2010.5945 560.5128 291.39 -1366.81 2373 -1458.2960 -2008.0692 549.7731 285.80 -5039.85 2374 -1454.4971 -2024.0357 569.5386 296.08 -4800.38 2375 -1449.7967 -1989.8192 540.0225 280.73 102.22 2376 -1447.3948 -2019.3658 571.9711 297.34 1931.24 2377 -1452.1645 -2004.9100 552.7455 287.35 -1857.68 2378 -1451.9672 -2027.7241 575.7569 299.31 -5087.44 2379 -1447.6359 -2033.8589 586.2231 304.75 -3727.29 2380 -1443.3031 -2013.5576 570.2545 296.45 1203.10 2381 -1441.8073 -2031.3185 589.5113 306.46 896.41 2382 -1443.1606 -1996.0947 552.9341 287.45 -2823.03 2383 -1439.1531 -2027.6565 588.5034 305.94 -4732.90 2384 -1436.0385 -1998.0244 561.9859 292.15 -2201.55 2385 -1432.4602 -2002.5925 570.1323 296.39 1891.83 2386 -1434.1986 -1997.4714 563.2728 292.82 315.09 2387 -1435.2832 -1980.0910 544.8078 283.22 -2657.78 2388 -1437.4845 -2019.5378 582.0533 302.58 -4025.52 2389 -1434.3350 -1977.8444 543.5094 282.55 -512.27 2390 -1437.5622 -2017.1360 579.5737 301.29 1828.58 2391 -1434.0466 -1983.2093 549.1627 285.48 -672.89 2392 -1433.2316 -2001.4513 568.2198 295.39 -3032.46 2393 -1433.8890 -2021.7818 587.8929 305.62 -3243.65 2394 -1430.6939 -1994.4664 563.7724 293.08 307.42 2395 -1432.6526 -2027.6079 594.9553 309.29 654.39 2396 -1432.7296 -1992.3718 559.6422 290.93 -1697.24 2397 -1436.2360 -2029.3668 593.1309 308.34 -3827.20 2398 -1430.6938 -2017.5469 586.8531 305.08 -2776.52 2399 -1426.5984 -2024.2689 597.6705 310.70 617.32 2400 -1428.1138 -2015.8913 587.7774 305.56 -177.82 Average Values for the Last 100 Out of 2400 Dynamics Steps Simulation Time 4.8000 Picosecond Total Energy -1447.0686 Kcal/mole (+/- 8.2251) Potential Energy -2012.0456 Kcal/mole (+/- 11.1832) Kinetic Energy 564.9770 Kcal/mole (+/- 12.3422) Temperature 293.71 Kelvin (+/- 6.42) Pressure -1060.75 Atmosphere (+/- 2284.58) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2400 Dynamics Steps Current Time 4.8000 Picosecond Current Potential -2015.8913 Kcal/mole Current Kinetic 587.7774 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 48 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 2401 -1426.2375 -1986.5585 560.3210 291.29 -2217.77 2402 -1428.3019 -2018.8956 590.5936 307.02 -3420.22 2403 -1429.1279 -1999.7077 570.5798 296.62 -1339.03 2404 -1434.6680 -2016.4560 581.7880 302.45 568.77 2405 -1435.9677 -1991.7015 555.7338 288.90 -787.31 2406 -1435.8487 -1997.7007 561.8520 292.08 -2660.10 2407 -1430.5599 -2018.7094 588.1496 305.75 -2869.46 2408 -1428.8108 -2018.0607 589.2499 306.32 -211.43 2409 -1433.4659 -2033.4711 600.0052 311.92 289.90 2410 -1435.6570 -2004.0242 568.3673 295.47 -1540.89 2411 -1435.4764 -2022.5550 587.0786 305.20 -2841.18 2412 -1437.0349 -2029.4205 592.3856 307.95 -1941.86 2413 -1435.7877 -2039.8789 604.0911 314.04 50.59 2414 -1436.4325 -2026.0724 589.6399 306.53 -466.06 2415 -1438.5302 -1999.4226 560.8924 291.58 -2094.25 2416 -1437.0409 -2015.9077 578.8668 300.93 -2886.78 2417 -1438.0165 -2023.1479 585.1314 304.18 -1248.51 2418 -1435.2592 -2030.0960 594.8368 309.23 360.02 2419 -1438.1121 -2015.9225 577.8105 300.38 -1133.85 2420 -1437.1317 -2003.8020 566.6703 294.59 -3191.15 2421 -1433.9331 -2012.8843 578.9512 300.97 -2737.40 2422 -1434.1468 -2022.8990 588.7522 306.07 -258.62 2423 -1432.7086 -2023.2507 590.5421 307.00 230.92 2424 -1435.8338 -2002.0623 566.2285 294.36 -2192.82 2425 -1439.4984 -1996.6478 557.1495 289.64 -3533.41 2426 -1437.3459 -2011.6349 574.2890 298.55 -1652.64 2427 -1434.2324 -2018.2227 583.9903 303.59 947.93 2428 -1438.9397 -2026.8903 587.9507 305.65 -309.74 2429 -1441.0163 -2008.8960 567.8797 295.22 -3533.16 2430 -1438.0318 -2014.7210 576.6893 299.79 -3543.24 2431 -1434.1221 -2021.0757 586.9536 305.13 -380.94 2432 -1436.4846 -2026.7446 590.2600 306.85 1057.02 2433 -1436.7275 -2020.4356 583.7081 303.44 -1764.24 2434 -1439.5957 -2006.2487 566.6531 294.58 -4362.33 2435 -1434.8725 -2007.2693 572.3968 297.56 -3041.37 2436 -1433.7596 -2007.3845 573.6249 298.20 756.63 2437 -1436.2709 -2017.1312 580.8603 301.96 1271.91 2438 -1437.0145 -2004.3152 567.3007 294.91 -2332.88 2439 -1438.6797 -2005.3706 566.6909 294.60 -4575.33 2440 -1436.3460 -2008.2090 571.8629 297.29 -2269.75 2441 -1433.4106 -2008.7640 575.3534 299.10 1622.98 2442 -1439.1256 -2018.1097 578.9841 300.99 1024.21 2443 -1440.7266 -2009.7159 568.9893 295.79 -3065.19 2444 -1435.3951 -2016.5980 581.2029 302.14 -4880.05 2445 -1428.9018 -2009.7215 580.8198 301.94 -1333.93 2446 -1427.0756 -2008.3070 581.2314 302.16 2701.22 2447 -1429.2792 -2004.2335 574.9543 298.89 1010.37 2448 -1430.2459 -2005.1546 574.9087 298.87 -3596.96 2449 -1430.4664 -2012.2823 581.8159 302.46 -4248.88 2450 -1428.1572 -2008.4238 580.2666 301.65 457.94 Instantaneous Values for Frame Saved at 2450 Dynamics Steps Current Time 4.9000 Picosecond Current Potential -2008.4238 Kcal/mole Current Kinetic 580.2666 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 49 Coordinate File cationr.arc 2451 -1426.4763 -2006.7325 580.2562 301.65 3499.90 2452 -1435.8809 -2003.1890 567.3081 294.92 410.53 2453 -1441.1835 -2007.6323 566.4488 294.47 -3960.10 2454 -1440.4535 -2014.3905 573.9370 298.36 -3109.00 2455 -1438.1930 -2013.6130 575.4200 299.13 1986.44 2456 -1437.8843 -2005.0080 567.1237 294.82 3712.42 2457 -1442.8493 -2000.3274 557.4781 289.81 -379.14 2458 -1441.7301 -2014.2755 572.5454 297.64 -3889.84 2459 -1442.9019 -2023.1273 580.2254 301.63 -1707.90 2460 -1437.9029 -2024.9172 587.0143 305.16 2783.34 2461 -1435.7257 -2022.3167 586.5910 304.94 2800.31 2462 -1438.2414 -2013.7013 575.4599 299.16 -1429.52 2463 -1440.3319 -2026.7994 586.4676 304.88 -3787.45 2464 -1440.6729 -2032.0220 591.3491 307.42 -858.41 2465 -1437.6488 -2024.5585 586.9098 305.11 3035.79 2466 -1441.6317 -2010.7454 569.1137 295.86 2026.68 2467 -1444.7261 -2005.8405 561.1144 291.70 -1949.15 2468 -1440.7504 -2015.5625 574.8121 298.82 -2938.97 2469 -1439.2637 -2017.5947 578.3310 300.65 552.96 2470 -1438.6610 -2019.1401 580.4790 301.76 3260.79 2471 -1441.3920 -2016.3932 575.0013 298.92 936.20 2472 -1441.2940 -2017.8630 576.5690 299.73 -2678.51 2473 -1441.2982 -2031.6317 590.3334 306.89 -2184.45 2474 -1440.9162 -2031.4840 590.5678 307.01 1627.29 2475 -1439.3895 -2025.7064 586.3169 304.80 2731.25 2476 -1436.3107 -2013.5737 577.2630 300.09 -370.62 2477 -1434.0386 -2012.3345 578.2959 300.63 -2628.84 2478 -1432.1016 -2017.0213 584.9196 304.07 -772.63 2479 -1432.0309 -2009.7311 577.7002 300.32 2454.70 2480 -1431.9818 -2014.9724 582.9906 303.07 1786.70 2481 -1435.1019 -2011.5432 576.4413 299.67 -1525.09 2482 -1435.6305 -2032.2079 596.5774 310.13 -2369.64 2483 -1437.3398 -2037.9672 600.6274 312.24 91.46 2484 -1432.7982 -2037.1813 604.3831 314.19 2009.37 2485 -1437.4904 -2039.2309 601.7405 312.82 -71.25 2486 -1439.7835 -2039.5237 599.7402 311.78 -2426.59 2487 -1442.7642 -2057.1444 614.3801 319.39 -1993.59 2488 -1444.3765 -2041.9174 597.5409 310.63 454.45 2489 -1444.5358 -2035.3343 590.7985 307.13 1012.50 2490 -1446.1747 -2020.6839 574.5093 298.66 -977.34 2491 -1447.5137 -2026.0317 578.5181 300.75 -1973.03 2492 -1445.6781 -2036.3064 590.6283 307.04 -925.41 2493 -1446.0876 -2025.8825 579.7949 301.41 825.45 2494 -1443.2480 -2026.9815 583.7335 303.46 172.15 2495 -1440.6840 -2014.5254 573.8414 298.31 -1490.51 2496 -1440.8185 -2031.9000 591.0816 307.28 -1730.35 2497 -1439.3599 -2031.9808 592.6209 308.08 -527.75 2498 -1441.1414 -2026.2117 585.0703 304.15 498.90 2499 -1441.3202 -2021.0015 579.6813 301.35 -508.12 2500 -1444.2476 -2009.1567 564.9091 293.67 -1513.72 Average Values for the Last 100 Out of 2500 Dynamics Steps Simulation Time 5.0000 Picosecond Total Energy -1437.1977 Kcal/mole (+/- 4.6254) Potential Energy -2017.5003 Kcal/mole (+/- 12.0723) Kinetic Energy 580.3026 Kcal/mole (+/- 11.3590) Temperature 301.67 Kelvin (+/- 5.91) Pressure -841.20 Atmosphere (+/- 2057.34) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2500 Dynamics Steps Current Time 5.0000 Picosecond Current Potential -2009.1567 Kcal/mole Current Kinetic 564.9091 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 50 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 2501 -1443.5063 -2021.2096 577.7033 300.32 -1275.67 2502 -1448.2666 -2018.9850 570.7185 296.69 -380.33 2503 -1449.8470 -2018.6800 568.8330 295.71 -131.39 2504 -1448.2364 -2011.6477 563.4113 292.89 -879.34 2505 -1449.5267 -2008.1285 558.6018 290.39 -1164.26 2506 -1444.8186 -2023.5593 578.7407 300.86 -844.01 2507 -1445.7795 -2018.4723 572.6929 297.72 -414.54 2508 -1444.6831 -2017.8683 573.1852 297.97 -263.41 2509 -1445.6789 -2015.9492 570.2703 296.46 -755.87 2510 -1444.5378 -2007.9632 563.4254 292.90 -824.30 2511 -1442.7873 -2025.9795 583.1923 303.18 -947.23 2512 -1440.4596 -2016.6242 576.1646 299.52 -615.96 2513 -1439.2965 -2027.1070 587.8105 305.58 -356.01 2514 -1437.2390 -2022.4626 585.2236 304.23 -755.95 2515 -1432.3619 -2022.9454 590.5835 307.02 -791.93 2516 -1429.3445 -2031.4712 602.1267 313.02 -1393.81 2517 -1427.3106 -2010.4826 583.1720 303.16 -811.27 2518 -1430.4372 -2033.4544 603.0172 313.48 -443.92 2519 -1429.9003 -2003.1850 573.2847 298.02 -501.33 2520 -1430.0698 -2017.0806 587.0108 305.16 -856.61 2521 -1425.7296 -2010.5263 584.7967 304.01 -1325.83 2522 -1423.7786 -1999.0616 575.2830 299.06 -289.32 2523 -1423.8989 -2013.6439 589.7450 306.58 -230.69 2524 -1418.9472 -1990.4810 571.5338 297.11 -275.92 2525 -1423.6274 -2011.1677 587.5403 305.44 -990.21 2526 -1423.4215 -1992.3311 568.9097 295.75 -920.98 2527 -1422.8562 -2000.2183 577.3621 300.14 281.01 2528 -1424.0599 -1990.9938 566.9339 294.72 107.32 2529 -1425.0942 -1985.7578 560.6636 291.46 -141.97 2530 -1428.1795 -2004.2228 576.0433 299.46 -889.60 2531 -1428.3407 -1986.2157 557.8750 290.01 -39.67 2532 -1426.9063 -2004.1820 577.2756 300.10 915.75 2533 -1426.1727 -1988.4895 562.3168 292.32 625.14 2534 -1428.4923 -2001.0127 572.5204 297.63 31.75 2535 -1431.0611 -2005.7385 574.6774 298.75 -351.27 2536 -1432.1617 -1998.7136 566.5519 294.52 747.37 2537 -1429.0598 -2010.5083 581.4485 302.27 1109.44 2538 -1427.5198 -1992.8078 565.2880 293.87 727.42 2539 -1429.8840 -2010.4786 580.5946 301.82 -221.08 2540 -1432.5113 -2008.0938 575.5825 299.22 20.98 2541 -1427.7666 -2019.3384 591.5718 307.53 1204.93 2542 -1433.3803 -2012.8270 579.4467 301.23 1071.10 2543 -1436.3647 -2022.6331 586.2683 304.77 133.41 2544 -1441.0962 -2028.0140 586.9178 305.11 -915.11 2545 -1439.5049 -2026.2239 586.7190 305.01 197.60 2546 -1443.5033 -2038.4296 594.9263 309.28 1223.04 2547 -1442.4089 -2017.1457 574.7369 298.78 851.32 2548 -1439.5796 -2032.4535 592.8739 308.21 -577.65 2549 -1438.5917 -2013.2905 574.6989 298.76 -719.08 2550 -1437.5244 -2012.2753 574.7509 298.79 1050.57 Instantaneous Values for Frame Saved at 2550 Dynamics Steps Current Time 5.1000 Picosecond Current Potential -2012.2753 Kcal/mole Current Kinetic 574.7509 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 51 Coordinate File cationr.arc 2551 -1436.0286 -2011.5434 575.5148 299.18 1881.54 2552 -1437.6284 -1996.3216 558.6932 290.44 1127.43 2553 -1437.1917 -2006.5622 569.3705 295.99 -625.35 2554 -1437.1831 -1994.4981 557.3150 289.72 22.92 2555 -1436.7379 -2002.5050 565.7671 294.12 1927.78 2556 -1433.5226 -1987.0922 553.5697 287.78 2396.03 2557 -1432.0091 -1998.0004 565.9913 294.23 1293.02 2558 -1429.0097 -2003.5339 574.5243 298.67 -277.82 2559 -1426.3140 -1999.2385 572.9245 297.84 737.44 2560 -1424.3152 -2009.7883 585.4731 304.36 2237.96 2561 -1423.4389 -1983.0478 559.6089 290.92 2532.79 2562 -1420.7837 -2004.4035 583.6198 303.40 1084.90 2563 -1424.3977 -1999.1682 574.7706 298.80 -47.07 2564 -1419.6521 -2001.7372 582.0851 302.60 1266.16 2565 -1416.6043 -2000.2981 583.6938 303.44 2307.78 2566 -1416.5043 -1982.4857 565.9814 294.23 2402.44 2567 -1421.9310 -2003.7456 581.8146 302.46 863.32 2568 -1422.1114 -1995.5023 573.3908 298.08 517.64 2569 -1421.3506 -2010.3180 588.9674 306.18 1543.76 2570 -1423.4147 -1996.5372 573.1225 297.94 2059.10 2571 -1425.3652 -2002.0632 576.6980 299.80 2044.56 2572 -1424.4124 -2023.3363 598.9239 311.35 831.04 2573 -1422.5370 -2012.3295 589.7925 306.61 718.00 2574 -1426.2965 -2033.0220 606.7255 315.41 775.78 2575 -1423.3759 -2004.9955 581.6196 302.36 1208.68 2576 -1423.6617 -2021.0706 597.4089 310.57 1417.26 2577 -1420.6050 -2022.5068 601.9018 312.90 598.23 2578 -1421.8655 -2025.7515 603.8860 313.93 304.47 2579 -1421.7754 -2028.8302 607.0547 315.58 -259.85 2580 -1424.5945 -2009.0053 584.4109 303.81 597.02 2581 -1421.6982 -2033.5117 611.8135 318.05 792.39 2582 -1420.6301 -2016.5936 595.9635 309.81 135.97 2583 -1419.4791 -2035.2720 615.7929 320.12 -596.61 2584 -1420.0399 -2008.1964 588.1565 305.76 -909.20 2585 -1420.2552 -1999.9758 579.7206 301.37 376.74 2586 -1419.6709 -2008.0456 588.3746 305.87 784.02 2587 -1420.7060 -1995.6161 574.9101 298.87 724.33 2588 -1423.7613 -2011.1904 587.4291 305.38 -568.33 2589 -1424.3397 -1990.8001 566.4604 294.48 -580.35 2590 -1423.4589 -2008.1443 584.6854 303.95 657.47 2591 -1422.2311 -2018.3220 596.0909 309.88 1007.99 2592 -1424.9203 -2029.7939 604.8736 314.45 375.36 2593 -1427.3888 -2032.2483 604.8595 314.44 -944.76 2594 -1424.1818 -2018.5116 594.3298 308.97 -354.34 2595 -1422.8735 -2028.5789 605.7054 314.88 910.29 2596 -1422.7887 -2022.6297 599.8411 311.83 1136.33 2597 -1425.4951 -2021.9312 596.4360 310.06 182.71 2598 -1424.6094 -2014.7890 590.1796 306.81 -768.36 2599 -1420.2097 -2008.5065 588.2968 305.83 57.84 2600 -1418.9715 -2025.3812 606.4096 315.25 1228.40 Average Values for the Last 100 Out of 2600 Dynamics Steps Simulation Time 5.2000 Picosecond Total Energy -1429.3784 Kcal/mole (+/- 8.5705) Potential Energy -2010.9781 Kcal/mole (+/- 13.1839) Kinetic Energy 581.5997 Kcal/mole (+/- 13.7227) Temperature 302.35 Kelvin (+/- 7.13) Pressure 251.38 Atmosphere (+/- 965.09) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2600 Dynamics Steps Current Time 5.2000 Picosecond Current Potential -2025.3812 Kcal/mole Current Kinetic 606.4096 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 52 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 2601 -1418.5504 -2028.3817 609.8312 317.02 821.87 2602 -1421.2279 -2027.2220 605.9941 315.03 -460.64 2603 -1423.3916 -2029.0311 605.6395 314.84 -1135.14 2604 -1422.4765 -2016.3646 593.8881 308.74 -19.70 2605 -1421.5055 -2028.1792 606.6737 315.38 1084.13 2606 -1422.0380 -2009.6157 587.5777 305.46 589.21 2607 -1421.5833 -1999.7266 578.1433 300.55 -581.07 2608 -1423.2215 -1996.3049 573.0834 297.92 -880.38 2609 -1421.0947 -1995.3525 574.2578 298.53 757.07 2610 -1421.2778 -2018.2793 597.0014 310.35 1237.69 2611 -1418.5283 -2002.4232 583.8949 303.54 220.16 2612 -1419.1238 -2012.1853 593.0615 308.31 -968.44 2613 -1414.4002 -2006.8256 592.4254 307.98 -468.58 2614 -1417.3474 -2020.3485 603.0010 313.47 1174.52 2615 -1418.2222 -2022.0517 603.8295 313.90 761.76 2616 -1417.5262 -2006.9540 589.4278 306.42 -560.24 2617 -1417.6079 -2014.6280 597.0201 310.36 -1270.85 2618 -1420.8940 -2002.0471 581.1531 302.12 120.88 2619 -1422.8199 -2017.0864 594.2665 308.93 1232.66 2620 -1423.1631 -2000.1575 576.9944 299.95 311.97 2621 -1423.3615 -2001.1005 577.7390 300.34 -943.61 2622 -1423.1180 -1998.3201 575.2021 299.02 -964.71 2623 -1421.5663 -1998.5667 577.0004 299.96 700.58 2624 -1414.2565 -2008.4701 594.2136 308.90 827.59 2625 -1412.3764 -1990.9095 578.5330 300.75 -365.43 2626 -1414.2389 -2006.0594 591.8205 307.66 -1435.02 2627 -1413.3797 -2000.1267 586.7470 305.02 -678.62 2628 -1414.1538 -2014.5882 600.4345 312.14 794.01 2629 -1416.1328 -2001.9669 585.8341 304.55 201.86 2630 -1418.4242 -1994.5925 576.1683 299.52 -1093.85 2631 -1419.6077 -2006.3583 586.7506 305.03 -1691.61 2632 -1418.1478 -1990.8279 572.6801 297.71 73.73 2633 -1419.8841 -2008.2627 588.3786 305.87 958.85 2634 -1418.5687 -1983.4262 564.8576 293.64 -208.69 2635 -1421.3441 -1989.2562 567.9122 295.23 -1544.55 2636 -1421.6465 -1995.9981 574.3517 298.58 -1226.26 2637 -1421.7253 -2005.4066 583.6813 303.43 817.91 2638 -1421.5829 -2015.5034 593.9205 308.75 503.74 2639 -1418.8526 -1992.3260 573.4733 298.12 -1055.97 2640 -1410.7089 -2000.2800 589.5712 306.49 -1710.58 2641 -1406.9832 -1985.2772 578.2940 300.63 -98.28 2642 -1403.6021 -1998.6737 595.0716 309.35 1551.10 2643 -1398.6877 -1978.5259 579.8382 301.43 520.02 2644 -1399.2446 -1964.6306 565.3860 293.92 -908.03 2645 -1399.7120 -1970.5109 570.7989 296.73 -755.52 2646 -1402.1457 -1968.7190 566.5733 294.54 1433.44 2647 -1402.0706 -1984.4165 582.3459 302.74 1744.50 2648 -1401.4178 -1969.2972 567.8794 295.21 -11.91 2649 -1400.2000 -1976.7123 576.5122 299.70 -1064.14 2650 -1400.9814 -1970.3294 569.3480 295.98 186.89 Instantaneous Values for Frame Saved at 2650 Dynamics Steps Current Time 5.3000 Picosecond Current Potential -1970.3294 Kcal/mole Current Kinetic 569.3480 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 53 Coordinate File cationr.arc 2651 -1403.4131 -1981.6071 578.1939 300.58 2055.58 2652 -1399.4488 -1981.4995 582.0507 302.58 1109.94 2653 -1397.2458 -1967.3755 570.1297 296.38 -555.83 2654 -1394.6838 -1972.8126 578.1288 300.54 -726.68 2655 -1387.1625 -1962.5867 575.4242 299.14 1387.54 2656 -1388.3388 -1974.4866 586.1478 304.71 2481.27 2657 -1387.8447 -1956.0584 568.2136 295.39 1049.47 2658 -1382.8174 -1955.8244 573.0070 297.88 -364.89 2659 -1383.0035 -1958.2601 575.2566 299.05 222.45 2660 -1381.9297 -1959.9767 578.0470 300.50 2491.67 2661 -1382.1686 -1970.3413 588.1727 305.76 2508.28 2662 -1381.9284 -1958.4086 576.4803 299.69 648.61 2663 -1379.5040 -1961.9412 582.4372 302.78 -607.98 2664 -1375.3062 -1955.4429 580.1367 301.59 885.18 2665 -1373.8904 -1975.5327 601.6423 312.77 3054.15 2666 -1375.4529 -1971.9551 596.5022 310.09 2237.07 2667 -1375.9129 -1955.0731 579.1602 301.08 259.00 2668 -1375.7980 -1958.4351 582.6371 302.89 -291.84 2669 -1373.9863 -1944.2561 570.2698 296.46 2190.95 2670 -1375.6354 -1963.0235 587.3881 305.36 3897.56 2671 -1377.6715 -1954.9489 577.2774 300.10 1913.08 2672 -1378.4569 -1954.6624 576.2055 299.54 -694.03 2673 -1380.4163 -1966.1574 585.7412 304.50 -477.18 2674 -1385.4846 -1972.3571 586.8725 305.09 2344.00 2675 -1389.5632 -1995.2845 605.7213 314.89 2595.81 2676 -1392.0853 -1986.1550 594.0697 308.83 -345.21 2677 -1395.7963 -1984.1027 588.3064 305.83 -2251.22 2678 -1395.3612 -1983.3299 587.9686 305.66 -475.58 2679 -1395.0838 -1981.5683 586.4845 304.89 2411.02 2680 -1394.7029 -1983.1260 588.4231 305.89 1341.74 2681 -1396.8527 -1970.3551 573.5023 298.14 -1837.86 2682 -1392.2839 -1966.4600 574.1760 298.49 -2184.91 2683 -1394.5578 -1962.7358 568.1780 295.37 660.50 2684 -1391.9991 -1975.9944 583.9953 303.59 2267.42 2685 -1390.1873 -1978.2550 588.0677 305.71 -125.80 2686 -1390.4848 -1970.7222 580.2373 301.64 -2645.17 2687 -1385.3968 -1972.2730 586.8763 305.09 -1588.23 2688 -1392.2393 -1973.9005 581.6612 302.38 1471.23 2689 -1388.7184 -1985.2344 596.5159 310.10 1837.19 2690 -1392.1170 -1983.4306 591.3136 307.40 -1275.82 2691 -1392.9966 -1971.2768 578.2803 300.62 -2905.93 2692 -1392.1482 -1967.7894 575.6412 299.25 -472.10 2693 -1392.4383 -1966.8102 574.3718 298.59 2427.17 2694 -1392.8314 -1966.0387 573.2073 297.98 1413.60 2695 -1398.2613 -1963.8177 565.5565 294.01 -1822.10 2696 -1397.6577 -1956.3053 558.6476 290.42 -2069.70 2697 -1396.2935 -1955.4655 559.1720 290.69 1273.15 2698 -1396.4431 -1959.5890 563.1460 292.75 3165.03 2699 -1397.3758 -1966.3157 568.9400 295.77 537.93 2700 -1399.5051 -1964.5083 565.0033 293.72 -2834.34 Average Values for the Last 100 Out of 2700 Dynamics Steps Simulation Time 5.4000 Picosecond Total Energy -1402.1500 Kcal/mole (+/- 15.6645) Potential Energy -1984.4647 Kcal/mole (+/- 21.1087) Kinetic Energy 582.3147 Kcal/mole (+/- 11.4008) Temperature 302.72 Kelvin (+/- 5.93) Pressure 221.09 Atmosphere (+/- 1441.16) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2700 Dynamics Steps Current Time 5.4000 Picosecond Current Potential -1964.5083 Kcal/mole Current Kinetic 565.0033 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 54 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 2701 -1395.4859 -1965.0860 569.6001 296.11 -1659.18 2702 -1393.4994 -1965.2317 571.7323 297.22 1913.99 2703 -1394.7693 -1968.0785 573.3092 298.04 2390.40 2704 -1395.7589 -1973.5865 577.8277 300.39 -1283.63 2705 -1394.2254 -1964.0774 569.8520 296.24 -3608.51 2706 -1394.2097 -1967.9082 573.6984 298.24 -1183.28 2707 -1389.3521 -1967.7998 578.4477 300.71 2435.09 2708 -1390.8301 -1967.1470 576.3169 299.60 1639.76 2709 -1392.1520 -1962.2250 570.0729 296.36 -2186.14 2710 -1392.0480 -1972.5414 580.4934 301.77 -3219.12 2711 -1391.0988 -1975.1813 584.0825 303.64 3.77 2712 -1392.2323 -1978.3320 586.0997 304.69 2723.20 2713 -1391.9598 -1975.9564 583.9966 303.59 578.04 2714 -1390.3308 -1970.8939 580.5631 301.81 -2810.61 2715 -1387.7121 -1986.6135 598.9014 311.34 -2446.98 2716 -1386.9236 -1981.7163 594.7927 309.21 1386.37 2717 -1383.1489 -1990.0420 606.8930 315.50 3004.58 2718 -1384.6625 -1977.1961 592.5336 308.03 170.19 2719 -1381.4365 -1973.1984 591.7619 307.63 -2278.89 2720 -1378.4428 -1980.4336 601.9908 312.95 -866.59 2721 -1378.9346 -1970.0126 591.0779 307.27 2714.99 2722 -1380.3274 -1971.7380 591.4106 307.45 2861.68 2723 -1383.1988 -1954.0230 570.8241 296.75 -163.74 2724 -1387.0877 -1961.1454 574.0577 298.43 -1665.43 2725 -1382.9711 -1962.8254 579.8543 301.44 290.58 2726 -1384.7621 -1962.1481 577.3859 300.16 3033.78 2727 -1387.8587 -1971.4775 583.6188 303.40 2063.88 2728 -1389.8381 -1958.2314 568.3933 295.48 -752.68 2729 -1389.6257 -1979.1734 589.5477 306.48 -1576.31 2730 -1388.3922 -1980.2692 591.8769 307.69 454.36 2731 -1387.2682 -1982.4513 595.1831 309.41 2577.54 2732 -1393.6065 -1990.1118 596.5053 310.10 901.53 2733 -1395.9070 -1981.5622 585.6552 304.46 -1486.16 2734 -1400.2839 -2011.3111 611.0271 317.65 -1910.80 2735 -1401.8832 -2003.8328 601.9496 312.93 319.10 2736 -1396.9473 -2017.3479 620.4006 322.52 1658.39 2737 -1399.4030 -1997.2899 597.8869 310.81 -263.25 2738 -1396.3439 -2000.4887 604.1447 314.07 -1956.13 2739 -1396.2318 -2011.2507 615.0189 319.72 -1613.71 2740 -1395.6050 -2003.9103 608.3053 316.23 1058.45 2741 -1396.4908 -2018.3448 621.8540 323.27 1268.24 2742 -1400.6979 -1989.6278 588.9299 306.16 -686.46 2743 -1405.2394 -2015.8748 610.6354 317.44 -2095.65 2744 -1405.2738 -2008.5490 603.2753 313.62 -761.84 2745 -1401.1839 -2020.1152 618.9313 321.75 1594.36 2746 -1401.1635 -2011.3367 610.1732 317.20 715.16 2747 -1399.1478 -1994.9779 595.8300 309.75 -1067.66 2748 -1400.7166 -2009.8976 609.1810 316.69 -1882.66 2749 -1400.3536 -1991.1999 590.8463 307.15 460.26 2750 -1398.6882 -2005.2546 606.5664 315.33 2088.34 Instantaneous Values for Frame Saved at 2750 Dynamics Steps Current Time 5.5000 Picosecond Current Potential -2005.2546 Kcal/mole Current Kinetic 606.5664 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 55 Coordinate File cationr.arc 2751 -1401.8676 -1971.8528 569.9852 296.31 810.88 2752 -1401.7286 -1981.7889 580.0603 301.55 -1046.23 2753 -1400.0808 -1974.3456 574.2648 298.53 -809.08 2754 -1398.3009 -1981.2587 582.9577 303.05 1994.26 2755 -1401.9334 -1988.3790 586.4456 304.87 2366.68 2756 -1397.3093 -1969.7826 572.4734 297.60 652.50 2757 -1398.8566 -1990.0660 591.2094 307.34 -1067.65 2758 -1397.5510 -1984.1580 586.6071 304.95 522.63 2759 -1396.2655 -2001.3923 605.1268 314.58 2727.88 2760 -1394.8028 -1985.4466 590.6438 307.05 2030.81 2761 -1401.0685 -1987.7360 586.6674 304.98 -469.86 2762 -1403.6571 -1986.8521 583.1950 303.18 -1469.76 2763 -1403.1403 -1991.0750 587.9348 305.64 1015.31 2764 -1403.0543 -2001.1866 598.1323 310.94 2386.63 2765 -1409.8271 -1990.2962 580.4691 301.76 575.56 2766 -1406.5712 -2003.5150 596.9438 310.32 -2032.39 2767 -1402.8404 -1995.2913 592.4509 307.99 -1497.37 2768 -1402.5429 -2012.8771 610.3342 317.29 1354.64 2769 -1403.1739 -2007.5656 604.3917 314.20 1654.33 2770 -1404.6978 -1990.9268 586.2290 304.75 -1065.41 2771 -1405.4805 -1996.9286 591.4481 307.47 -3368.53 2772 -1405.8120 -1986.7048 580.8928 301.98 -1098.61 2773 -1404.9386 -2004.2744 599.3357 311.57 2098.35 2774 -1404.6869 -1998.0110 593.3242 308.44 1330.62 2775 -1410.3711 -1999.2822 588.9111 306.15 -2374.31 2776 -1407.3866 -2003.2154 595.8288 309.74 -3830.00 2777 -1404.9432 -2006.1078 601.1646 312.52 -126.79 2778 -1405.5759 -2013.8093 608.2334 316.19 2678.70 2779 -1405.6122 -1995.8484 590.2362 306.84 786.30 2780 -1411.1505 -1998.8269 587.6764 305.51 -3391.47 2781 -1415.0319 -1976.8977 561.8657 292.09 -3377.23 2782 -1414.4657 -1985.6813 571.2156 296.95 1416.59 2783 -1414.4127 -1984.5633 570.1506 296.40 3508.73 2784 -1417.3315 -1978.1080 560.7765 291.52 69.97 2785 -1418.3335 -1988.7354 570.4019 296.53 -4238.77 2786 -1416.3069 -1980.9851 564.6782 293.55 -2671.56 2787 -1414.1813 -2001.3933 587.2120 305.27 2234.69 2788 -1414.6481 -2002.0085 587.3605 305.34 3182.75 2789 -1416.1565 -2006.1014 589.9449 306.69 -1354.83 2790 -1415.4136 -2011.5274 596.1137 309.89 -5373.36 2791 -1410.5916 -2007.2686 596.6769 310.19 -2457.05 2792 -1407.0583 -2013.5290 606.4706 315.28 2616.95 2793 -1407.5815 -2010.1305 602.5490 313.24 2496.52 2794 -1411.0267 -2019.3611 608.3345 316.25 -2807.30 2795 -1410.3996 -2008.5722 598.1726 310.96 -5472.15 2796 -1408.9090 -2001.5081 592.5992 308.07 -1054.78 2797 -1409.6464 -2004.1846 594.5382 309.07 3654.01 2798 -1413.8472 -1993.9256 580.0784 301.56 2085.27 2799 -1415.2547 -2007.8540 592.5993 308.07 -3486.60 2800 -1415.4119 -1998.0024 582.5905 302.86 -4655.15 Average Values for the Last 100 Out of 2800 Dynamics Steps Simulation Time 5.6000 Picosecond Total Energy -1399.8695 Kcal/mole (+/- 9.8021) Potential Energy -1989.7816 Kcal/mole (+/- 16.5924) Kinetic Energy 589.9122 Kcal/mole (+/- 13.6420) Temperature 306.67 Kelvin (+/- 7.09) Pressure -134.64 Atmosphere (+/- 2187.52) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2800 Dynamics Steps Current Time 5.6000 Picosecond Current Potential -1998.0024 Kcal/mole Current Kinetic 582.5905 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 56 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 2801 -1414.4767 -1999.4758 584.9991 304.11 538.69 2802 -1415.7657 -1998.3705 582.6048 302.87 4030.96 2803 -1415.5769 -1996.0002 580.4233 301.74 971.92 2804 -1413.1801 -2006.4608 593.2807 308.42 -4395.46 2805 -1408.0789 -1991.1819 583.1030 303.13 -3561.39 2806 -1407.7140 -1998.5512 590.8372 307.15 1903.00 2807 -1402.2295 -1979.6232 577.3937 300.16 4159.20 2808 -1403.8988 -1992.2227 588.3239 305.84 -8.14 2809 -1404.2688 -1994.4313 590.1625 306.80 -4748.86 2810 -1401.3873 -1990.4601 589.0728 306.23 -2314.41 2811 -1400.5782 -1991.2826 590.7044 307.08 2942.21 2812 -1403.2498 -1982.6203 579.3705 301.19 3806.47 2813 -1409.7785 -2007.0494 597.2708 310.49 -1262.07 2814 -1405.9267 -1988.5126 582.5859 302.86 -4245.17 2815 -1403.5069 -1995.5948 592.0879 307.80 -684.81 2816 -1404.8464 -1981.4736 576.6272 299.76 3794.73 2817 -1403.4809 -1977.9944 574.5135 298.66 3640.04 2818 -1402.9552 -1995.4353 592.4801 308.00 -1414.77 2819 -1399.0267 -1984.4336 585.4069 304.33 -3057.07 2820 -1398.9992 -1996.7381 597.7388 310.74 564.45 2821 -1393.1880 -1972.9375 579.7495 301.39 4456.31 2822 -1397.5365 -1993.1730 595.6365 309.64 3087.15 2823 -1396.7170 -1995.5780 598.8610 311.32 -1686.38 2824 -1395.4499 -1980.6814 585.2315 304.24 -2129.57 2825 -1392.9159 -1979.0153 586.0994 304.69 1707.55 2826 -1394.1982 -1947.5843 553.3861 287.68 5066.85 2827 -1391.5510 -1968.1508 576.5998 299.75 2664.53 2828 -1386.5743 -1962.6841 576.1097 299.49 -1639.06 2829 -1383.3954 -1975.9368 592.5414 308.04 -1325.89 2830 -1381.0378 -1972.2938 591.2560 307.37 2164.51 2831 -1378.0722 -1963.5550 585.4828 304.37 4231.24 2832 -1379.8194 -1992.6071 612.7877 318.56 963.13 2833 -1375.2266 -1983.3576 608.1310 316.14 -2312.00 2834 -1374.1966 -1999.0455 624.8489 324.83 -1439.36 2835 -1369.6477 -1971.4786 601.8310 312.86 1948.94 2836 -1366.7351 -1968.1743 601.4392 312.66 3471.08 2837 -1370.0391 -1975.5788 605.5397 314.79 235.04 2838 -1371.1739 -1968.4319 597.2580 310.49 -1988.66 2839 -1378.2510 -1982.7283 604.4773 314.24 -915.75 2840 -1375.0925 -1959.1932 584.1006 303.65 2179.91 2841 -1374.0511 -1980.8867 606.8356 315.47 2561.31 2842 -1372.1689 -1986.9702 614.8013 319.61 -548.53 2843 -1372.9955 -1990.6063 617.6108 321.07 -2380.51 2844 -1375.0186 -1988.4532 613.4346 318.90 -1136.73 2845 -1374.8814 -1968.3141 593.4328 308.50 2073.27 2846 -1369.0742 -1988.1523 619.0782 321.83 2027.34 2847 -1371.5648 -1977.2371 605.6723 314.86 -961.15 2848 -1374.0319 -1984.8903 610.8584 317.56 -2350.60 2849 -1372.3846 -1969.6235 597.2389 310.48 -575.05 2850 -1368.8707 -1966.1400 597.2693 310.49 2372.04 Instantaneous Values for Frame Saved at 2850 Dynamics Steps Current Time 5.7000 Picosecond Current Potential -1966.1400 Kcal/mole Current Kinetic 597.2693 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 57 Coordinate File cationr.arc 2851 -1374.4824 -1981.9642 607.4819 315.80 1650.54 2852 -1373.6102 -1962.6328 589.0226 306.21 -1108.98 2853 -1375.1692 -1971.1043 595.9351 309.80 -2199.59 2854 -1373.1347 -1948.5135 575.3788 299.11 421.82 2855 -1372.7144 -1955.7361 583.0217 303.09 2964.09 2856 -1377.6217 -1962.6623 585.0407 304.14 1265.77 2857 -1379.6678 -1955.6487 575.9810 299.43 -1424.29 2858 -1378.3700 -1955.6980 577.3280 300.13 -1742.65 2859 -1377.3966 -1939.4046 562.0080 292.16 1455.26 2860 -1380.1957 -1960.5850 580.3893 301.72 2971.21 2861 -1383.5770 -1959.1209 575.5439 299.20 349.12 2862 -1382.9619 -1967.6139 584.6520 303.93 -2314.70 2863 -1380.3525 -1959.1663 578.8138 300.90 -1525.54 2864 -1377.0857 -1955.9165 578.8308 300.91 2268.20 2865 -1380.0051 -1980.8794 600.8744 312.37 2468.70 2866 -1381.0312 -1972.0524 591.0212 307.25 -828.71 2867 -1380.8866 -1991.1495 610.2629 317.25 -2845.50 2868 -1376.0359 -1971.4063 595.3703 309.51 -562.54 2869 -1377.6005 -1977.3586 599.7581 311.79 2830.90 2870 -1375.5580 -1988.0922 612.5341 318.43 1735.63 2871 -1374.0204 -1974.9357 600.9153 312.39 -1462.43 2872 -1373.3569 -1984.9744 611.6175 317.95 -2620.07 2873 -1376.3783 -1955.8390 579.4607 301.24 908.53 2874 -1377.7631 -1971.4983 593.7352 308.66 3734.57 2875 -1381.7411 -1959.0691 577.3280 300.13 1708.05 2876 -1384.2904 -1975.8296 591.5392 307.51 -1484.43 2877 -1383.2473 -1972.5817 589.3344 306.37 -1660.25 2878 -1380.2433 -1967.8535 587.6101 305.47 2477.74 2879 -1385.3175 -1987.6090 602.2915 313.10 3969.55 2880 -1385.1163 -1977.5792 592.4629 307.99 1328.59 2881 -1385.0397 -2002.6153 617.5756 321.05 -2157.20 2882 -1379.4337 -1986.7196 607.2858 315.70 -995.40 2883 -1380.5829 -1995.3257 614.7428 319.58 3015.47 2884 -1379.8732 -1983.7955 603.9223 313.95 3593.91 2885 -1382.6066 -1983.4885 600.8819 312.37 80.44 2886 -1386.3083 -1979.8840 593.5757 308.57 -2786.03 2887 -1382.3069 -1974.1337 591.8268 307.66 52.23 2888 -1383.0931 -1973.6442 590.5511 307.00 3843.40 2889 -1379.6953 -1953.2035 573.5083 298.14 3653.46 2890 -1383.6496 -1964.1760 580.5265 301.79 -479.93 2891 -1380.3589 -1953.3029 572.9441 297.85 -2114.71 2892 -1377.6225 -1973.9639 596.3415 310.01 1109.62 2893 -1375.5652 -1961.2837 585.7185 304.49 4141.30 2894 -1383.4487 -1968.2579 584.8092 304.02 2642.30 2895 -1385.6331 -1971.6384 586.0053 304.64 -1722.72 2896 -1384.4423 -1970.0066 585.5643 304.41 -1676.00 2897 -1380.0865 -1992.0514 611.9649 318.13 1842.44 2898 -1383.8948 -1970.6207 586.7259 305.01 4171.47 2899 -1380.4155 -1983.5690 603.1535 313.55 1344.31 2900 -1383.3368 -1961.5492 578.2124 300.59 -2313.23 Average Values for the Last 100 Out of 2900 Dynamics Steps Simulation Time 5.8000 Picosecond Total Energy -1384.9111 Kcal/mole (+/- 12.2387) Potential Energy -1977.0908 Kcal/mole (+/- 14.3511) Kinetic Energy 592.1797 Kcal/mole (+/- 13.2277) Temperature 307.85 Kelvin (+/- 6.88) Pressure 484.54 Atmosphere (+/- 2413.50) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2900 Dynamics Steps Current Time 5.8000 Picosecond Current Potential -1961.5492 Kcal/mole Current Kinetic 578.2124 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 58 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 2901 -1382.2158 -1977.9328 595.7170 309.69 -984.51 2902 -1381.0499 -1976.1403 595.0904 309.36 2703.47 2903 -1383.1286 -1964.5126 581.3840 302.24 4311.72 2904 -1388.9241 -1984.5740 595.6500 309.65 98.18 2905 -1388.4649 -1960.7215 572.2566 297.49 -2845.09 2906 -1390.3405 -1992.6627 602.3222 313.12 -856.22 2907 -1387.3944 -1966.9743 579.5799 301.30 2820.06 2908 -1389.5014 -1966.6257 577.1243 300.02 2995.76 2909 -1390.0902 -1961.3145 571.2244 296.95 -1378.40 2910 -1392.4650 -1950.4479 557.9830 290.07 -2647.15 2911 -1392.5562 -1979.4054 586.8492 305.08 0.07 2912 -1390.3922 -1954.4326 564.0404 293.22 3332.75 2913 -1389.8904 -1979.3569 589.4665 306.44 1876.62 2914 -1390.8151 -1964.7119 573.8968 298.34 -2110.97 2915 -1395.9700 -1987.5041 591.5342 307.51 -2342.33 2916 -1394.4736 -2004.5590 610.0853 317.16 220.11 2917 -1394.3297 -1996.8873 602.5576 313.24 2487.85 2918 -1397.5419 -2015.9330 618.3910 321.47 41.04 2919 -1398.3263 -1994.4529 596.1266 309.90 -2556.53 2920 -1398.1293 -2024.4085 626.2792 325.57 -1967.10 2921 -1393.6566 -2007.4864 613.8297 319.10 756.17 2922 -1393.4905 -2011.6032 618.1127 321.33 2137.92 2923 -1393.7806 -1997.2400 603.4594 313.71 -549.78 2924 -1396.3085 -1973.8229 577.5144 300.22 -2105.19 2925 -1397.0451 -1998.8762 601.8311 312.86 -1146.71 2926 -1393.2869 -1969.9871 576.7001 299.80 1822.34 2927 -1395.6879 -1990.5820 594.8942 309.26 2016.98 2928 -1394.7937 -1959.0302 564.2365 293.32 -502.59 2929 -1395.3011 -1970.4867 575.1856 299.01 -1352.44 2930 -1395.0101 -1981.4437 586.4336 304.86 103.77 2931 -1396.5869 -1976.7029 580.1160 301.58 2795.53 2932 -1403.5461 -1997.4279 593.8818 308.73 1405.80 2933 -1402.9691 -1972.1889 569.2198 295.91 -876.02 2934 -1401.5575 -1992.7982 591.2407 307.36 -815.53 2935 -1394.9783 -1978.2856 583.3072 303.24 1739.87 2936 -1392.6049 -1989.9386 597.3336 310.53 3662.22 2937 -1396.1329 -1976.9693 580.8365 301.95 1818.42 2938 -1394.9073 -1959.2749 564.3676 293.39 410.73 2939 -1393.1426 -1978.3704 585.2278 304.23 1102.72 2940 -1393.9056 -1961.0574 567.1517 294.84 3683.31 2941 -1398.4133 -1978.7629 580.3496 301.70 4075.96 2942 -1398.2909 -1970.2419 571.9510 297.33 1812.33 2943 -1397.7383 -1978.8240 581.0856 302.08 598.48 2944 -1397.2864 -1992.1667 594.8803 309.25 1679.83 2945 -1398.7935 -1990.7946 592.0012 307.75 3715.17 2946 -1399.0082 -1997.7870 598.7788 311.28 3361.69 2947 -1402.2681 -1984.1391 581.8711 302.49 1420.95 2948 -1399.5768 -1980.6989 581.1221 302.10 613.42 2949 -1398.2761 -1975.8183 577.5422 300.24 2261.17 2950 -1399.5148 -1976.7396 577.2248 300.07 4167.93 Instantaneous Values for Frame Saved at 2950 Dynamics Steps Current Time 5.9000 Picosecond Current Potential -1976.7396 Kcal/mole Current Kinetic 577.2248 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 59 Coordinate File cationr.arc 2951 -1398.8551 -1971.0517 572.1965 297.46 3129.60 2952 -1397.9056 -1974.6739 576.7683 299.84 864.79 2953 -1397.7538 -1977.1465 579.3928 301.20 588.05 2954 -1396.3367 -1982.2528 585.9161 304.59 2293.26 2955 -1397.5784 -1979.4661 581.8878 302.50 3221.48 2956 -1400.1162 -1982.3180 582.2018 302.66 1933.70 2957 -1403.3172 -1981.1192 577.8020 300.37 -10.88 2958 -1401.2975 -1978.6013 577.3038 300.11 349.53 2959 -1402.0960 -1980.7573 578.6613 300.82 1898.74 2960 -1404.2162 -1974.1022 569.8859 296.26 2380.84 2961 -1406.8922 -1982.8465 575.9543 299.41 897.81 2962 -1407.7750 -1976.7879 569.0129 295.80 -281.26 2963 -1403.5483 -1976.3934 572.8451 297.80 351.01 2964 -1405.2275 -1969.9757 564.7482 293.59 1306.22 2965 -1405.4022 -1970.6039 565.2016 293.82 1550.79 2966 -1410.0896 -1985.9214 575.8319 299.35 537.95 2967 -1412.5291 -1985.3097 572.7806 297.76 -252.52 2968 -1412.7815 -1986.5400 573.7585 298.27 106.20 2969 -1411.0128 -1980.6092 569.5965 296.11 981.33 2970 -1410.6087 -1984.2949 573.6861 298.23 1032.73 2971 -1411.4930 -1993.8331 582.3401 302.73 106.01 2972 -1413.8611 -1990.5931 576.7320 299.82 -514.41 2973 -1410.6320 -1975.4023 564.7703 293.60 -205.99 2974 -1411.7516 -1963.8843 552.1327 287.03 750.39 2975 -1412.3541 -1966.9669 554.6128 288.32 1269.65 2976 -1416.4795 -1976.7991 560.3195 291.28 198.81 2977 -1417.5250 -1968.3544 550.8294 286.35 -780.68 2978 -1418.0212 -1966.7713 548.7500 285.27 -323.56 2979 -1415.7516 -1961.6976 545.9460 283.81 605.41 2980 -1416.4912 -1976.5740 560.0828 291.16 881.22 2981 -1417.0909 -2000.9733 583.8824 303.53 -281.76 2982 -1415.3746 -1990.7464 575.3717 299.11 -1157.09 2983 -1416.0981 -1989.1729 573.0748 297.92 -914.78 2984 -1415.2313 -1980.1632 564.9318 293.68 462.56 2985 -1413.9841 -1996.5163 582.5321 302.83 903.00 2986 -1417.3870 -1992.1235 574.7365 298.78 -517.43 2987 -1418.0852 -1980.3190 562.2338 292.28 -1323.53 2988 -1419.3482 -1969.8937 550.5455 286.20 -609.75 2989 -1420.1490 -1966.8088 546.6598 284.18 1230.90 2990 -1417.1258 -1993.7928 576.6670 299.78 1436.12 2991 -1417.9858 -1997.9519 579.9660 301.50 -203.84 2992 -1420.6344 -1995.4236 574.7892 298.81 -1290.50 2993 -1421.2998 -1988.3970 567.0972 294.81 -93.53 2994 -1420.1823 -1994.9171 574.7348 298.78 1901.32 2995 -1424.0403 -2000.6485 576.6082 299.75 1535.35 2996 -1427.4502 -2003.0530 575.6028 299.23 -439.27 2997 -1425.5508 -1984.1903 558.6395 290.41 -963.60 2998 -1421.3188 -1970.8638 549.5450 285.68 863.89 2999 -1422.0454 -1974.6742 552.6288 287.29 2508.82 3000 -1418.9938 -1992.7302 573.7364 298.26 1871.50 Average Values for the Last 100 Out of 3000 Dynamics Steps Simulation Time 6.0000 Picosecond Total Energy -1403.4293 Kcal/mole (+/- 11.1341) Potential Energy -1981.5811 Kcal/mole (+/- 13.5483) Kinetic Energy 578.1518 Kcal/mole (+/- 15.8639) Temperature 300.56 Kelvin (+/- 8.25) Pressure 727.98 Atmosphere (+/- 1641.91) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3000 Dynamics Steps Current Time 6.0000 Picosecond Current Potential -1992.7302 Kcal/mole Current Kinetic 573.7364 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 60 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 3001 -1425.4699 -1997.0091 571.5393 297.12 -313.11 3002 -1422.0134 -1991.6916 569.6782 296.15 -537.91 3003 -1422.4496 -1999.7522 577.3025 300.11 1160.10 3004 -1421.0267 -2000.6985 579.6718 301.35 2374.71 3005 -1420.9485 -2014.7463 593.7978 308.69 840.21 3006 -1422.9044 -2004.3564 581.4520 302.27 -1111.15 3007 -1418.7432 -2004.1453 585.4022 304.32 -529.43 3008 -1414.7720 -1994.6553 579.8833 301.46 1412.35 3009 -1417.3658 -1993.3330 575.9672 299.42 2290.00 3010 -1421.1347 -2012.6906 591.5559 307.52 246.89 3011 -1419.1255 -1999.2340 580.1086 301.57 -1226.45 3012 -1416.0299 -2011.2430 595.2131 309.42 -194.18 3013 -1418.4478 -2008.2683 589.8205 306.62 1748.40 3014 -1417.8276 -2026.2279 608.4003 316.28 1606.14 3015 -1414.6826 -2025.9714 611.2888 317.78 -526.64 3016 -1413.3473 -2026.0107 612.6634 318.50 -1114.85 3017 -1412.8625 -2021.1511 608.2886 316.22 -57.96 3018 -1410.6325 -2011.9000 601.2675 312.57 1635.57 3019 -1411.9239 -2015.9081 603.9842 313.98 1437.27 3020 -1415.4135 -2000.5940 585.1805 304.21 75.76 3021 -1414.7668 -1998.0280 583.2612 303.21 -477.77 3022 -1412.6106 -1982.1199 569.5093 296.06 814.58 3023 -1414.9351 -1986.7960 571.8609 297.28 2211.96 3024 -1414.4794 -1986.0219 571.5425 297.12 1798.96 3025 -1417.3736 -1990.8763 573.5027 298.14 373.49 3026 -1418.6051 -1988.9686 570.3635 296.51 -131.23 3027 -1418.3850 -1988.7268 570.3419 296.50 1238.25 3028 -1413.8092 -1989.9254 576.1163 299.50 2351.77 3029 -1409.3427 -1984.0550 574.7122 298.77 2069.80 3030 -1409.5195 -1982.0890 572.5695 297.65 647.12 3031 -1408.5245 -1975.1919 566.6674 294.58 366.21 3032 -1404.7889 -1976.7636 571.9747 297.34 1776.53 3033 -1401.8549 -1967.5614 565.7065 294.09 2702.39 3034 -1406.1952 -1973.5035 567.3082 294.92 1876.43 3035 -1408.0031 -1986.5673 578.5642 300.77 215.72 3036 -1411.9461 -1977.6297 565.6837 294.07 190.15 3037 -1413.3669 -1991.1593 577.7924 300.37 1288.17 3038 -1416.4747 -1981.8937 565.4190 293.94 1944.00 3039 -1414.4428 -1990.9239 576.4811 299.69 1019.71 3040 -1416.3521 -1992.3750 576.0228 299.45 -603.81 3041 -1418.8208 -1994.0163 575.1955 299.02 -500.73 3042 -1421.3307 -1998.3730 577.0423 299.98 633.94 3043 -1416.6643 -1992.0822 575.4179 299.13 1437.45 3044 -1415.5788 -2002.7673 587.1885 305.25 212.84 3045 -1416.3880 -2007.5965 591.2085 307.34 -1044.56 3046 -1417.9389 -2013.4058 595.4669 309.56 -422.89 3047 -1416.8602 -2003.7022 586.8420 305.07 915.61 3048 -1419.6671 -2009.2649 589.5978 306.51 1025.39 3049 -1419.1618 -2014.1289 594.9672 309.30 -119.71 3050 -1413.3048 -2015.9101 602.6053 313.27 -646.80 Instantaneous Values for Frame Saved at 3050 Dynamics Steps Current Time 6.1000 Picosecond Current Potential -2015.9101 Kcal/mole Current Kinetic 602.6053 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 61 Coordinate File cationr.arc 3051 -1409.8787 -2016.6385 606.7598 315.43 226.07 3052 -1407.5997 -2009.3151 601.7153 312.80 1285.53 3053 -1409.4618 -1998.3159 588.8541 306.12 1041.09 3054 -1409.4320 -2006.5886 597.1566 310.43 238.01 3055 -1408.0246 -2006.3294 598.3048 311.03 130.30 3056 -1407.5056 -1995.5529 588.0473 305.70 1004.06 3057 -1406.3266 -2002.6580 596.3313 310.01 1426.55 3058 -1405.1976 -1990.2501 585.0525 304.14 1240.85 3059 -1405.0047 -2002.5931 597.5884 310.66 707.73 3060 -1405.2530 -2002.3931 597.1400 310.43 572.06 3061 -1406.4586 -2008.6660 602.2074 313.06 1074.74 3062 -1410.3462 -2004.4723 594.1260 308.86 1168.20 3063 -1411.3263 -2001.3969 590.0707 306.75 1137.47 3064 -1410.3323 -2000.2617 589.9294 306.68 739.96 3065 -1406.3024 -1982.4588 576.1564 299.52 987.53 3066 -1402.7699 -1985.7400 582.9701 303.06 1494.00 3067 -1402.3118 -1973.6347 571.3230 297.01 2010.45 3068 -1405.2340 -1980.7135 575.4795 299.17 2112.50 3069 -1406.6954 -1981.1516 574.4562 298.63 1381.60 3070 -1409.1094 -1981.1316 572.0222 297.37 1423.84 3071 -1411.2449 -2001.2015 589.9566 306.69 1693.97 3072 -1408.4798 -1990.0954 581.6156 302.36 2305.23 3073 -1407.3759 -2005.9707 598.5948 311.18 2158.67 3074 -1410.1112 -2005.0103 594.8990 309.26 1349.19 3075 -1405.4101 -2006.2601 600.8499 312.35 1268.38 3076 -1405.6757 -2003.3166 597.6409 310.69 1738.31 3077 -1403.4594 -1997.0920 593.6327 308.60 2712.47 3078 -1405.8978 -2005.4745 599.5767 311.69 2089.00 3079 -1402.2815 -1992.3624 590.0809 306.76 1336.71 3080 -1401.9788 -2012.9346 610.9558 317.61 1258.46 3081 -1402.0714 -1993.9621 591.8906 307.70 1766.54 3082 -1401.5234 -1998.2827 596.7594 310.23 2362.62 3083 -1407.0434 -2000.0403 592.9970 308.27 1700.19 3084 -1401.7353 -1998.2389 596.5036 310.10 1111.27 3085 -1400.0444 -2005.0533 605.0089 314.52 776.40 3086 -1400.6782 -1989.8661 589.1879 306.29 1806.45 3087 -1399.3701 -1996.5489 597.1787 310.45 2042.89 3088 -1400.9344 -1980.6968 579.7624 301.39 1455.63 3089 -1399.0543 -2005.5344 606.4802 315.28 885.89 3090 -1397.1586 -1989.7584 592.5998 308.07 680.35 3091 -1399.8499 -1994.2219 594.3720 308.99 1729.34 3092 -1401.6226 -1998.2106 596.5880 310.14 1699.39 3093 -1400.2139 -1988.1262 587.9123 305.63 1298.66 3094 -1401.5338 -2017.9258 616.3921 320.43 308.82 3095 -1401.1762 -2000.9440 599.7678 311.79 932.73 3096 -1400.8681 -2019.0060 618.1379 321.34 1992.74 3097 -1404.4315 -1999.9190 595.4875 309.57 1567.83 3098 -1404.2795 -1997.6413 593.3618 308.46 740.32 3099 -1403.1473 -2004.9333 601.7860 312.84 276.26 3100 -1400.8814 -1992.3645 591.4831 307.49 2057.43 Average Values for the Last 100 Out of 3100 Dynamics Steps Simulation Time 6.2000 Picosecond Total Energy -1410.1272 Kcal/mole (+/- 6.9076) Potential Energy -1998.2326 Kcal/mole (+/- 12.3099) Kinetic Energy 588.1055 Kcal/mole (+/- 12.8392) Temperature 305.73 Kelvin (+/- 6.67) Pressure 988.83 Atmosphere (+/- 936.07) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3100 Dynamics Steps Current Time 6.2000 Picosecond Current Potential -1992.3645 Kcal/mole Current Kinetic 591.4831 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 62 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 3101 -1399.7774 -2000.9674 601.1901 312.53 2577.58 3102 -1404.4250 -1975.2104 570.7855 296.73 1657.73 3103 -1410.8706 -1994.1999 583.3293 303.25 432.81 3104 -1405.3779 -1980.1606 574.7827 298.80 923.89 3105 -1404.0291 -1992.6536 588.6245 306.00 3244.80 3106 -1408.9011 -2001.1022 592.2011 307.86 2821.66 3107 -1413.1402 -1979.2621 566.1219 294.30 1196.15 3108 -1415.9411 -2003.0510 587.1099 305.21 134.32 3109 -1410.1083 -1977.8797 567.7714 295.16 1950.34 3110 -1408.9206 -1993.4374 584.5168 303.86 4056.57 3111 -1408.0561 -1984.9858 576.9297 299.92 2669.40 3112 -1407.4870 -1972.5655 565.0784 293.76 582.78 3113 -1406.9818 -1988.2443 581.2625 302.17 290.01 3114 -1405.0992 -1970.9673 565.8681 294.17 3267.16 3115 -1403.1411 -1993.4934 590.3523 306.90 4311.69 3116 -1403.7751 -1978.5946 574.8196 298.82 2140.08 3117 -1402.3696 -1993.5069 591.1373 307.31 406.92 3118 -1406.1160 -1989.6647 583.5488 303.36 1113.24 3119 -1406.2527 -1987.2653 581.0126 302.04 4050.97 3120 -1407.0050 -1998.4646 591.4596 307.47 3955.55 3121 -1404.5785 -1984.7383 580.1598 301.60 1869.61 3122 -1406.8456 -1998.7884 591.9428 307.72 778.34 3123 -1407.2132 -1985.6421 578.4289 300.70 2527.95 3124 -1408.3510 -1994.9525 586.6015 304.95 4349.71 3125 -1404.7034 -1993.9212 589.2178 306.31 3250.58 3126 -1405.0692 -1996.0583 590.9890 307.23 1506.34 3127 -1402.5379 -2005.1995 602.6616 313.30 1319.94 3128 -1401.5866 -1993.8382 592.2516 307.88 3121.82 3129 -1404.5012 -2004.8595 600.3584 312.10 3555.22 3130 -1404.4676 -1996.7195 592.2519 307.89 2158.34 3131 -1406.2148 -2008.2829 602.0681 312.99 1196.91 3132 -1404.8115 -2003.4778 598.6663 311.22 2063.28 3133 -1408.0904 -1998.9846 590.8942 307.18 3468.36 3134 -1406.6013 -1997.8160 591.2147 307.35 3038.84 3135 -1409.8265 -2004.1610 594.3346 308.97 1847.77 3136 -1411.3254 -2013.1552 601.8298 312.86 1434.31 3137 -1408.0055 -2012.3681 604.3626 314.18 2591.02 3138 -1408.2199 -2017.0865 608.8666 316.52 3285.64 3139 -1411.5413 -2016.1304 604.5891 314.30 2315.41 3140 -1410.5298 -2025.9813 615.4515 319.95 870.79 3141 -1411.4443 -2019.2020 607.7576 315.95 1156.37 3142 -1412.6199 -2020.5347 607.9149 316.03 2651.18 3143 -1419.7206 -2011.5364 591.8158 307.66 2970.47 3144 -1416.7940 -2018.0013 601.2073 312.54 1812.68 3145 -1416.8367 -2016.3410 599.5043 311.66 872.25 3146 -1416.3054 -2006.7785 590.4730 306.96 1988.54 3147 -1417.5230 -1999.6402 582.1173 302.62 3392.92 3148 -1420.2094 -1995.6874 575.4781 299.17 3543.85 3149 -1420.3540 -2008.6974 588.3434 305.85 1910.92 3150 -1423.9369 -1998.4351 574.4981 298.66 1294.21 Instantaneous Values for Frame Saved at 3150 Dynamics Steps Current Time 6.3000 Picosecond Current Potential -1998.4351 Kcal/mole Current Kinetic 574.4981 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 63 Coordinate File cationr.arc 3151 -1425.3887 -2013.9184 588.5297 305.95 2480.20 3152 -1424.6232 -1998.5556 573.9323 298.36 3377.08 3153 -1423.1186 -1999.8094 576.6908 299.80 3005.81 3154 -1430.9024 -2008.5331 577.6306 300.28 1401.89 3155 -1431.1519 -2000.4437 569.2918 295.95 1597.99 3156 -1433.0429 -2006.1639 573.1210 297.94 2521.23 3157 -1433.4510 -1986.0621 552.6111 287.28 2973.09 3158 -1433.7402 -1992.0921 558.3519 290.26 2013.81 3159 -1433.0292 -1989.6212 556.5920 289.35 1219.96 3160 -1434.7307 -1997.4464 562.7158 292.53 1878.62 3161 -1434.9254 -2001.2077 566.2823 294.38 2331.44 3162 -1435.6922 -1998.1733 562.4811 292.41 2189.13 3163 -1434.5089 -2005.5814 571.0724 296.87 1244.24 3164 -1431.2723 -2006.3868 575.1144 298.98 1474.19 3165 -1427.4873 -2026.4727 598.9854 311.39 2221.13 3166 -1428.0891 -2018.6919 590.6028 307.03 1957.77 3167 -1433.3076 -2021.8259 588.5184 305.94 1009.19 3168 -1436.2058 -2010.9659 574.7601 298.79 676.20 3169 -1433.0777 -2012.8334 579.7557 301.39 1811.83 3170 -1431.3732 -2015.1775 583.8043 303.49 2642.80 3171 -1431.2791 -2008.7092 577.4301 300.18 2023.57 3172 -1433.3087 -2008.6769 575.3682 299.11 577.81 3173 -1426.9483 -2010.9148 583.9666 303.58 985.59 3174 -1424.3673 -2020.2223 595.8550 309.76 2392.28 3175 -1425.2033 -2020.8113 595.6080 309.63 2585.01 3176 -1426.9587 -2025.3964 598.4377 311.10 962.58 3177 -1425.6756 -2011.6786 586.0030 304.64 -98.63 3178 -1425.6757 -2019.9527 594.2771 308.94 1216.68 3179 -1422.7868 -2021.1798 598.3930 311.08 2492.03 3180 -1424.0697 -2003.1111 579.0414 301.02 2128.91 3181 -1429.2214 -2009.0260 579.8045 301.41 333.88 3182 -1429.5125 -1990.7855 561.2730 291.78 -181.49 3183 -1430.5574 -2003.2798 572.7224 297.73 1172.55 3184 -1433.9573 -2003.6370 569.6797 296.15 2242.66 3185 -1436.5354 -2000.7826 564.2472 293.33 1263.18 3186 -1435.2410 -2001.2384 565.9975 294.24 -801.06 3187 -1434.1685 -1994.0483 559.8799 291.06 -230.54 3188 -1429.0218 -2014.3235 585.3017 304.27 1262.05 3189 -1429.2363 -2008.9138 579.6775 301.35 1708.80 3190 -1424.1481 -2026.8750 602.7269 313.33 76.98 3191 -1425.9180 -2006.3219 580.4039 301.73 -1763.25 3192 -1429.0534 -2022.7734 593.7200 308.65 -675.91 3193 -1430.2222 -2030.6218 600.3996 312.12 650.10 3194 -1428.7403 -2021.1633 592.4230 307.97 919.17 3195 -1433.4120 -2038.1705 604.7585 314.39 -1324.72 3196 -1428.2628 -2005.4005 577.1377 300.03 -2087.91 3197 -1430.1377 -2030.6624 600.5248 312.19 -431.06 3198 -1433.3832 -2026.8870 593.5038 308.54 709.69 3199 -1436.3277 -2024.8627 588.5350 305.95 -105.56 3200 -1438.1162 -2034.3058 596.1896 309.93 -2393.94 Average Values for the Last 100 Out of 3200 Dynamics Steps Simulation Time 6.4000 Picosecond Total Energy -1419.6910 Kcal/mole (+/- 11.7349) Potential Energy -2004.5739 Kcal/mole (+/- 14.2664) Kinetic Energy 584.8828 Kcal/mole (+/- 13.5306) Temperature 304.05 Kelvin (+/- 7.03) Pressure 1655.64 Atmosphere (+/- 1358.62) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3200 Dynamics Steps Current Time 6.4000 Picosecond Current Potential -2034.3058 Kcal/mole Current Kinetic 596.1896 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 64 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 3201 -1436.9950 -2015.5560 578.5610 300.77 -1931.40 3202 -1436.6747 -2039.2031 602.5284 313.23 -248.27 3203 -1438.7692 -2032.4963 593.7271 308.65 417.40 3204 -1441.7252 -2038.9481 597.2229 310.47 -1128.08 3205 -1442.7793 -2031.8030 589.0237 306.21 -2924.98 3206 -1436.9822 -2031.5803 594.5980 309.10 -1341.15 3207 -1436.9979 -2030.1163 593.1184 308.34 606.89 3208 -1438.3547 -2017.5305 579.1759 301.09 608.55 3209 -1440.4943 -2022.1056 581.6113 302.35 -1599.86 3210 -1442.3135 -2002.0336 559.7200 290.97 -2446.71 3211 -1443.7701 -2008.0835 564.3134 293.36 -230.85 3212 -1447.7352 -2000.9900 553.2548 287.61 1464.12 3213 -1455.0572 -1996.5116 541.4544 281.48 240.95 3214 -1453.8780 -2002.8823 549.0043 285.40 -2270.24 3215 -1455.2158 -1997.4514 542.2356 281.88 -1809.05 3216 -1453.2254 -2012.4484 559.2231 290.71 882.17 3217 -1453.1773 -2017.9205 564.7433 293.58 1749.38 3218 -1453.7176 -2025.0358 571.3182 297.00 -525.51 3219 -1453.8675 -2037.2214 583.3540 303.26 -2629.51 3220 -1452.0665 -2039.7680 587.7016 305.52 -1265.83 3221 -1451.5216 -2033.9717 582.4501 302.79 1228.08 3222 -1452.6081 -2030.3651 577.7570 300.35 1351.89 3223 -1451.1835 -2026.1834 574.9999 298.92 -1228.17 3224 -1450.8711 -2012.4988 561.6277 291.96 -2310.97 3225 -1447.1277 -2015.8020 568.6743 295.63 -6.14 3226 -1450.2005 -1989.7967 539.5962 280.51 2371.63 3227 -1451.6281 -1982.3396 530.7115 275.89 1879.37 3228 -1452.0818 -1986.5271 534.4453 277.83 -685.50 3229 -1455.4113 -1983.5704 528.1591 274.57 -986.75 3230 -1456.0348 -1996.8461 540.8113 281.14 1182.23 3231 -1456.6765 -1984.3361 527.6596 274.31 2729.45 3232 -1453.1376 -1993.2661 540.1285 280.79 1169.05 3233 -1449.4453 -2000.1603 550.7150 286.29 -1326.81 3234 -1448.0067 -2006.4229 558.4162 290.30 -642.70 3235 -1446.6215 -2022.8537 576.2321 299.56 1567.87 3236 -1446.2395 -2008.6221 562.3827 292.36 2330.59 3237 -1447.2908 -2018.1796 570.8888 296.78 347.54 3238 -1446.1046 -2011.2611 565.1565 293.80 -1181.00 3239 -1444.2967 -2016.8735 572.5768 297.66 593.74 3240 -1448.4874 -2017.8220 569.3347 295.97 2403.02 3241 -1443.0293 -2000.3660 557.3367 289.73 2214.36 3242 -1445.7388 -2010.2292 564.4904 293.45 -193.46 3243 -1442.5403 -1998.9016 556.3612 289.23 -651.63 3244 -1438.2777 -2010.6337 572.3561 297.54 1401.79 3245 -1438.7803 -2010.3654 571.5851 297.14 2657.58 3246 -1439.8024 -2006.6429 566.8405 294.67 1738.42 3247 -1437.9516 -2011.7941 573.8425 298.31 -249.63 3248 -1440.7959 -2005.8603 565.0644 293.75 46.68 3249 -1440.0072 -2013.2793 573.2721 298.02 1835.83 3250 -1439.3703 -2001.0013 561.6310 291.97 2384.23 Instantaneous Values for Frame Saved at 3250 Dynamics Steps Current Time 6.5000 Picosecond Current Potential -2001.0013 Kcal/mole Current Kinetic 561.6310 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 65 Coordinate File cationr.arc 3251 -1438.6032 -2000.8161 562.2128 292.27 1049.50 3252 -1439.4967 -1999.4359 559.9391 291.09 -451.65 3253 -1439.4799 -1996.8071 557.3272 289.73 484.47 3254 -1440.1145 -2010.2552 570.1407 296.39 1831.78 3255 -1438.8360 -1997.0108 558.1747 290.17 1764.52 3256 -1436.8295 -2006.7943 569.9649 296.30 469.07 3257 -1436.6691 -2000.6770 564.0079 293.20 -234.04 3258 -1436.5267 -2003.0252 566.4985 294.50 1076.38 3259 -1434.1212 -2011.7356 577.6144 300.28 1805.66 3260 -1436.7301 -1993.3483 556.6183 289.36 1252.94 3261 -1436.2627 -2002.8248 566.5621 294.53 212.21 3262 -1434.7473 -1991.8042 557.0569 289.59 674.06 3263 -1434.9673 -1998.5810 563.6137 293.00 1805.63 3264 -1432.1029 -2000.4316 568.3286 295.45 1572.57 3265 -1431.6480 -1999.0963 567.4483 294.99 847.74 3266 -1426.0868 -2001.3797 575.2929 299.07 289.80 3267 -1423.7356 -1993.4384 569.7029 296.16 1427.83 3268 -1429.9076 -2012.5447 582.6372 302.89 2138.59 3269 -1435.9897 -2001.4100 565.4203 293.94 1290.99 3270 -1437.2303 -2012.3697 575.1394 298.99 420.14 3271 -1437.9469 -2009.9702 572.0233 297.37 375.65 3272 -1434.8251 -2004.2649 569.4398 296.03 1723.29 3273 -1431.3953 -2014.3124 582.9170 303.03 1865.99 3274 -1428.4751 -1996.7352 568.2601 295.41 785.97 3275 -1431.1463 -2007.6348 576.4885 299.69 -26.62 3276 -1433.6167 -1998.6391 565.0224 293.73 716.25 3277 -1428.0301 -2001.0801 573.0500 297.90 2288.93 3278 -1432.0658 -2010.2937 578.2279 300.59 1894.68 3279 -1432.1112 -1998.7350 566.6238 294.56 435.17 3280 -1431.2137 -2002.5213 571.3076 297.00 -260.42 3281 -1428.1618 -1999.6541 571.4922 297.09 1201.85 3282 -1427.0509 -2002.5999 575.5489 299.20 2421.44 3283 -1427.8425 -1999.5655 571.7230 297.21 1405.30 3284 -1426.5193 -1995.8674 569.3480 295.98 57.22 3285 -1427.5620 -1995.4778 567.9158 295.23 109.21 3286 -1423.8632 -1994.2064 570.3432 296.50 2296.33 3287 -1419.6114 -2011.2179 591.6065 307.55 3252.22 3288 -1418.9132 -2001.1512 582.2381 302.68 1488.60 3289 -1416.2047 -2003.4508 587.2461 305.28 -38.14 3290 -1420.1623 -1996.2226 576.0603 299.47 911.23 3291 -1426.0216 -2006.8538 580.8322 301.95 3165.39 3292 -1423.0903 -2013.0616 589.9714 306.70 2792.03 3293 -1424.1277 -1994.8326 570.7049 296.68 603.42 3294 -1423.4564 -1994.7215 571.2651 296.97 -305.75 3295 -1422.3428 -1981.0721 558.7293 290.46 1657.55 3296 -1420.0990 -1990.4151 570.3161 296.48 3721.57 3297 -1420.4479 -1990.6403 570.1925 296.42 2634.78 3298 -1415.1882 -1974.9814 559.7931 291.01 463.72 3299 -1414.9641 -1972.9079 557.9438 290.05 268.85 3300 -1415.4500 -1969.5071 554.0571 288.03 2580.54 Average Values for the Last 100 Out of 3300 Dynamics Steps Simulation Time 6.6000 Picosecond Total Energy -1437.8706 Kcal/mole (+/- 10.9448) Potential Energy -2005.7284 Kcal/mole (+/- 14.2625) Kinetic Energy 567.8578 Kcal/mole (+/- 14.4721) Temperature 295.20 Kelvin (+/- 7.52) Pressure 678.03 Atmosphere (+/- 1417.70) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3300 Dynamics Steps Current Time 6.6000 Picosecond Current Potential -1969.5071 Kcal/mole Current Kinetic 554.0571 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 66 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 3301 -1417.6563 -1985.4660 567.8096 295.18 3593.75 3302 -1414.6262 -1984.5594 569.9332 296.28 2120.19 3303 -1422.3326 -1987.2264 564.8938 293.66 269.22 3304 -1421.4203 -1985.3187 563.8984 293.15 369.28 3305 -1422.9500 -1993.3148 570.3649 296.51 2611.61 3306 -1419.7359 -2011.5416 591.8057 307.65 3382.63 3307 -1416.7149 -2000.3689 583.6539 303.42 1613.27 3308 -1422.3662 -1999.9166 577.5504 300.24 -67.22 3309 -1418.9031 -1992.0547 573.1516 297.96 735.32 3310 -1413.2977 -1996.7587 583.4609 303.32 3160.71 3311 -1412.5443 -2007.6079 595.0636 309.35 3505.86 3312 -1411.9593 -1994.9862 583.0269 303.09 1662.10 3313 -1412.2691 -1996.2624 583.9933 303.59 189.01 3314 -1411.5412 -1989.3004 577.7592 300.35 1629.65 3315 -1414.4998 -2000.6547 586.1549 304.72 3880.53 3316 -1416.2941 -1994.6913 578.3972 300.68 3650.47 3317 -1415.9208 -1995.9289 580.0081 301.52 1474.31 3318 -1417.4275 -1988.6195 571.1919 296.94 311.85 3319 -1415.9488 -1995.3174 579.3686 301.19 2367.95 3320 -1416.6010 -2004.0028 587.4018 305.36 4081.24 3321 -1413.5793 -1993.1363 579.5569 301.29 3520.64 3322 -1419.1013 -2006.3125 587.2111 305.26 983.84 3323 -1423.6587 -1988.5275 564.8688 293.65 323.58 3324 -1422.9577 -2006.1223 583.1646 303.16 2459.86 3325 -1424.7706 -1994.4342 569.6636 296.14 4057.70 3326 -1431.9517 -1995.8173 563.8655 293.13 2969.48 3327 -1432.4073 -1996.0518 563.6445 293.01 516.37 3328 -1433.1444 -1991.5618 558.4175 290.30 1110.46 3329 -1432.5109 -2003.9012 571.3903 297.04 2954.85 3330 -1428.8561 -1987.1908 558.3346 290.25 3969.50 3331 -1429.8416 -2005.6290 575.7874 299.33 2224.52 3332 -1434.5634 -1994.0129 559.4496 290.83 237.59 3333 -1436.0889 -2016.1476 580.0588 301.55 1019.14 3334 -1432.4412 -2014.9759 582.5347 302.83 2656.31 3335 -1433.7339 -2008.4014 574.6675 298.74 3373.48 3336 -1437.3220 -2019.3220 581.9999 302.56 1581.47 3337 -1435.4908 -2011.5659 576.0751 299.48 706.70 3338 -1434.1212 -2028.4838 594.3626 308.98 1461.40 3339 -1436.2133 -2010.4938 574.2805 298.54 3129.62 3340 -1434.7410 -2014.5460 579.8050 301.41 3611.08 3341 -1435.1282 -2011.0416 575.9134 299.39 2324.34 3342 -1435.5767 -2024.0609 588.4842 305.93 1462.01 3343 -1435.9842 -2025.5836 589.5995 306.51 1578.03 3344 -1438.5493 -2016.4825 577.9332 300.44 2779.37 3345 -1438.6910 -2018.4266 579.7356 301.38 3398.62 3346 -1443.1334 -2011.0248 567.8915 295.22 2712.43 3347 -1441.7395 -2022.3332 580.5937 301.82 1596.74 3348 -1438.9755 -2017.1281 578.1526 300.56 1660.44 3349 -1434.7455 -2003.4514 568.7058 295.64 3045.70 3350 -1433.3960 -2000.9526 567.5566 295.05 3775.07 Instantaneous Values for Frame Saved at 3350 Dynamics Steps Current Time 6.7000 Picosecond Current Potential -2000.9526 Kcal/mole Current Kinetic 567.5566 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 67 Coordinate File cationr.arc 3351 -1433.0055 -2010.1788 577.1734 300.05 2820.43 3352 -1437.7163 -2015.2237 577.5074 300.22 1185.10 3353 -1438.5860 -2017.5381 578.9521 300.97 1246.46 3354 -1440.0080 -2012.9082 572.9002 297.82 2540.05 3355 -1441.3264 -2007.8031 566.4767 294.49 3190.64 3356 -1442.4781 -2027.2519 584.7738 304.00 2344.67 3357 -1447.5038 -2026.1555 578.6516 300.81 852.19 3358 -1447.0366 -2025.6888 578.6522 300.82 624.37 3359 -1446.1349 -2015.0493 568.9144 295.75 1886.49 3360 -1450.5139 -2013.5185 563.0046 292.68 2748.89 3361 -1457.2118 -2025.9672 568.7554 295.67 1701.89 3362 -1462.0724 -2029.8286 567.7562 295.15 423.47 3363 -1459.2037 -2026.1531 566.9493 294.73 561.17 3364 -1458.7274 -2022.1621 563.4348 292.90 1959.17 3365 -1453.4666 -2026.4551 572.9886 297.87 2433.08 3366 -1455.2482 -2036.1626 580.9144 301.99 1584.37 3367 -1454.1873 -2043.9280 589.7407 306.58 584.21 3368 -1453.2344 -2025.5462 572.3118 297.52 864.94 3369 -1451.2729 -2024.3351 573.0622 297.91 2025.13 3370 -1456.2292 -2016.0648 559.8356 291.03 2201.77 3371 -1455.4240 -2022.4566 567.0326 294.77 1577.00 3372 -1454.5214 -2020.9990 566.4776 294.49 936.52 3373 -1454.2831 -2002.8020 548.5188 285.15 1270.69 3374 -1451.1176 -2003.0547 551.9371 286.93 1662.87 3375 -1450.2248 -1997.1502 546.9254 284.32 1966.44 3376 -1451.8697 -2011.8702 560.0005 291.12 1529.57 3377 -1452.2642 -2001.8742 549.6100 285.72 708.37 3378 -1449.9988 -1991.1786 541.1799 281.33 573.25 3379 -1449.5148 -1988.6223 539.1076 280.26 749.87 3380 -1449.4518 -1993.5431 544.0913 282.85 1217.92 3381 -1453.0666 -2012.3615 559.2950 290.75 720.20 3382 -1457.7125 -2009.6160 551.9035 286.91 -214.41 3383 -1457.5745 -2017.9763 560.4018 291.33 -509.52 3384 -1460.9058 -2022.5415 561.6357 291.97 -51.70 3385 -1467.9023 -2029.9311 562.0288 292.17 635.90 3386 -1466.3630 -2047.3515 580.9885 302.03 20.53 3387 -1467.3216 -2029.4858 562.1643 292.24 -754.30 3388 -1465.3383 -2021.6412 556.3030 289.20 -566.89 3389 -1462.0188 -2014.7882 552.7694 287.36 211.32 3390 -1459.4753 -2009.8046 550.3292 286.09 936.13 3391 -1458.7169 -2014.4612 555.7443 288.91 189.92 3392 -1459.6553 -1996.7386 537.0833 279.21 -457.58 3393 -1460.0500 -2000.2371 540.1871 280.82 -170.46 3394 -1459.2028 -1998.2757 539.0729 280.24 380.41 3395 -1463.6311 -2010.2568 546.6257 284.17 525.73 3396 -1463.4868 -2020.2775 556.7907 289.45 -582.43 3397 -1461.0311 -1998.4378 537.4067 279.37 -1045.98 3398 -1457.7793 -2008.5841 550.8048 286.34 -744.97 3399 -1457.3135 -2000.3929 543.0794 282.32 -106.64 3400 -1455.4480 -2018.4803 563.0323 292.70 289.92 Average Values for the Last 100 Out of 3400 Dynamics Steps Simulation Time 6.8000 Picosecond Total Energy -1440.3625 Kcal/mole (+/- 16.4748) Potential Energy -2009.0413 Kcal/mole (+/- 13.7806) Kinetic Energy 568.6788 Kcal/mole (+/- 13.9481) Temperature 295.63 Kelvin (+/- 7.25) Pressure 1524.18 Atmosphere (+/- 1302.79) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3400 Dynamics Steps Current Time 6.8000 Picosecond Current Potential -2018.4803 Kcal/mole Current Kinetic 563.0323 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 68 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 3401 -1457.0768 -2016.4055 559.3287 290.77 -814.19 3402 -1461.5351 -1996.9852 535.4501 278.36 -1299.86 3403 -1460.2224 -2019.9431 559.7207 290.97 -1068.36 3404 -1462.5219 -2006.3037 543.7818 282.69 190.17 3405 -1461.0310 -2037.4532 576.4221 299.66 469.34 3406 -1459.2715 -2023.9178 564.6463 293.53 -1057.09 3407 -1463.0143 -2009.4684 546.4541 284.08 -1730.37 3408 -1460.4005 -2030.2477 569.8472 296.24 -1458.19 3409 -1456.9458 -2018.5094 561.5635 291.93 508.96 3410 -1459.6959 -2037.1474 577.4515 300.19 435.58 3411 -1459.1409 -2003.8077 544.6668 283.15 -1273.10 3412 -1458.4163 -2006.2486 547.8323 284.79 -1769.62 3413 -1456.3869 -2002.2616 545.8747 283.78 -719.99 3414 -1454.9915 -2000.0157 545.0242 283.33 1469.85 3415 -1451.9824 -2013.5653 561.5829 291.94 584.38 3416 -1451.9101 -1980.9196 529.0095 275.01 -1150.23 3417 -1455.7094 -2005.6732 549.9638 285.90 -1457.39 3418 -1451.1199 -2000.3639 549.2441 285.53 107.21 3419 -1454.1447 -2014.0322 559.8876 291.06 1762.53 3420 -1454.5601 -2011.2497 556.6896 289.40 69.57 3421 -1455.6751 -1986.5409 530.8658 275.97 -1475.35 3422 -1461.5165 -2020.9333 559.4168 290.82 -1649.78 3423 -1463.3199 -2004.2356 540.9156 281.20 276.60 3424 -1459.5559 -2025.7045 566.1486 294.32 1107.45 3425 -1464.8402 -2007.9340 543.0938 282.33 -871.62 3426 -1464.0380 -2015.3047 551.2667 286.58 -2158.45 3427 -1463.1578 -2028.6503 565.4925 293.97 -1899.83 3428 -1463.4502 -2028.0177 564.5675 293.49 354.76 3429 -1460.2673 -2043.0250 582.7576 302.95 157.09 3430 -1468.6687 -2012.0486 543.3798 282.48 -1583.10 3431 -1471.1076 -2042.6139 571.5063 297.10 -2484.65 3432 -1474.8792 -2034.5621 559.6829 290.95 -1350.06 3433 -1481.1090 -2042.6979 561.5889 291.94 534.53 3434 -1477.3589 -2032.1724 554.8135 288.42 -366.02 3435 -1477.1045 -2018.0291 540.9246 281.20 -1745.14 3436 -1475.0488 -2042.7629 567.7141 295.13 -1985.41 3437 -1476.4239 -2028.9730 552.5492 287.25 152.40 3438 -1474.1381 -2042.9598 568.8216 295.70 964.83 3439 -1472.3112 -2017.3513 545.0401 283.34 -816.92 3440 -1470.6986 -2022.8991 552.2005 287.06 -1894.01 3441 -1466.5269 -2029.4324 562.9055 292.63 -1031.80 3442 -1463.0164 -2029.2485 566.2322 294.36 1002.40 3443 -1463.5580 -2027.4062 563.8482 293.12 454.36 3444 -1463.7666 -2006.7755 543.0088 282.29 -1022.85 3445 -1464.5356 -2024.5239 559.9883 291.11 -1370.41 3446 -1461.2382 -2018.3300 557.0917 289.61 247.62 3447 -1463.8763 -2016.0030 552.1266 287.03 1597.87 3448 -1461.6451 -2007.4572 545.8121 283.74 272.51 3449 -1463.7399 -2002.3155 538.5756 279.98 -1050.57 3450 -1460.7020 -2018.0743 557.3723 289.75 -586.38 Instantaneous Values for Frame Saved at 3450 Dynamics Steps Current Time 6.9000 Picosecond Current Potential -2018.0743 Kcal/mole Current Kinetic 557.3723 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 69 Coordinate File cationr.arc 3451 -1462.7180 -2014.3737 551.6557 286.78 1132.82 3452 -1467.5422 -2019.3094 551.7671 286.84 1470.62 3453 -1466.4660 -2012.0667 545.6007 283.63 -102.35 3454 -1461.9312 -2009.0851 547.1538 284.44 -922.34 3455 -1462.4968 -2022.9863 560.4895 291.37 -123.68 3456 -1459.6335 -2020.0623 560.4288 291.34 1432.25 3457 -1465.0158 -2018.8609 553.8451 287.92 1157.89 3458 -1465.5304 -2011.1331 545.6028 283.63 -535.87 3459 -1465.4118 -2013.0216 547.6097 284.68 -708.09 3460 -1464.9608 -2030.0637 565.1029 293.77 685.18 3461 -1467.0393 -2029.7869 562.7476 292.55 1431.19 3462 -1468.9733 -2032.1775 563.2042 292.78 201.12 3463 -1471.7032 -2027.6913 555.9881 289.03 -1208.11 3464 -1472.3021 -2034.3014 561.9993 292.16 -431.71 3465 -1469.4357 -2040.6406 571.2048 296.94 1063.40 3466 -1467.2651 -2028.7070 561.4418 291.87 1085.20 3467 -1467.4606 -2026.7669 559.3064 290.76 -722.38 3468 -1464.0407 -2010.8633 546.8226 284.27 -1228.72 3469 -1467.3608 -2011.1082 543.7474 282.67 558.02 3470 -1470.6106 -2011.1477 540.5372 281.00 1598.07 3471 -1473.9659 -2003.1323 529.1663 275.09 674.15 3472 -1473.1234 -2005.4943 532.3709 276.76 -1046.26 3473 -1467.4017 -1993.9176 526.5159 273.71 -611.33 3474 -1468.2359 -2011.7962 543.5604 282.57 1402.30 3475 -1470.3231 -2013.4857 543.1626 282.37 1846.85 3476 -1471.8586 -2010.2557 538.3971 279.89 131.19 3477 -1471.4459 -2008.4594 537.0134 279.17 -1483.86 3478 -1469.5661 -1999.4898 529.9237 275.48 -133.71 3479 -1467.9046 -2009.8246 541.9200 281.72 1861.38 3480 -1466.9977 -2006.3384 539.3407 280.38 1706.31 3481 -1472.1813 -2016.6986 544.5174 283.07 -609.50 3482 -1472.5291 -2005.2537 532.7246 276.94 -1814.45 3483 -1470.6220 -2012.3419 541.7199 281.62 -99.53 3484 -1472.4111 -2022.1200 549.7089 285.77 1463.55 3485 -1468.1610 -2027.2768 559.1158 290.66 797.10 3486 -1468.1268 -2024.0308 555.9040 288.99 -1528.04 3487 -1469.9595 -2006.1912 536.2317 278.76 -1766.52 3488 -1466.5923 -2011.8650 545.2726 283.46 228.99 3489 -1469.1261 -2002.3600 533.2339 277.20 1598.61 3490 -1470.1948 -2012.2111 542.0163 281.77 234.18 3491 -1470.6942 -2000.4640 529.7699 275.40 -1904.14 3492 -1469.7610 -1997.6607 527.8998 274.43 -1534.02 3493 -1469.8328 -1998.8340 529.0012 275.00 145.46 3494 -1469.1149 -2005.4246 536.3096 278.80 981.62 3495 -1471.9805 -2015.4128 543.4323 282.51 -922.20 3496 -1468.8395 -1998.1926 529.3531 275.19 -2224.80 3497 -1467.8488 -2004.6050 536.7563 279.04 -1443.95 3498 -1467.2211 -1997.5810 530.3599 275.71 94.76 3499 -1467.2789 -2017.2860 550.0071 285.92 144.93 3500 -1470.4310 -2014.0415 543.6105 282.60 -1507.86 Average Values for the Last 100 Out of 3500 Dynamics Steps Simulation Time 7.0000 Picosecond Total Energy -1465.7898 Kcal/mole (+/- 6.0689) Potential Energy -2015.8770 Kcal/mole (+/- 12.9742) Kinetic Energy 550.0872 Kcal/mole (+/- 12.7108) Temperature 285.97 Kelvin (+/- 6.61) Pressure -259.07 Atmosphere (+/- 1155.21) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3500 Dynamics Steps Current Time 7.0000 Picosecond Current Potential -2014.0415 Kcal/mole Current Kinetic 543.6105 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 70 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 3501 -1470.7218 -2009.3188 538.5970 279.99 -2329.04 3502 -1470.2929 -2008.8720 538.5791 279.98 -1604.36 3503 -1470.1898 -2009.9317 539.7418 280.59 -135.02 3504 -1470.7609 -2028.8123 558.0514 290.11 -536.88 3505 -1468.2235 -2023.5680 555.3445 288.70 -1931.58 3506 -1464.7486 -2024.2894 559.5408 290.88 -2690.98 3507 -1465.0698 -2010.9445 545.8747 283.78 -1738.56 3508 -1463.4184 -2031.5154 568.0970 295.33 -399.41 3509 -1465.0543 -2040.9746 575.9202 299.39 -1121.33 3510 -1468.5689 -2038.2069 569.6380 296.13 -2541.79 3511 -1467.4204 -2033.9362 566.5158 294.51 -3088.45 3512 -1469.9872 -2018.3149 548.3277 285.05 -1641.62 3513 -1472.6441 -2035.9137 563.2696 292.82 -754.70 3514 -1470.7109 -2025.9586 555.2477 288.65 -1549.71 3515 -1472.9093 -2028.3215 555.4122 288.73 -2896.13 3516 -1476.0738 -2009.1046 533.0308 277.10 -3121.08 3517 -1476.4630 -2006.7200 530.2570 275.66 -1276.94 3518 -1479.4230 -2019.7479 540.3249 280.89 -420.87 3519 -1477.3990 -2022.1613 544.7623 283.20 -1637.69 3520 -1476.1294 -2018.3618 542.2323 281.88 -3436.65 3521 -1475.2756 -2004.5855 529.3098 275.16 -2585.21 3522 -1471.2249 -2011.1351 539.9101 280.67 -450.58 3523 -1468.8499 -2013.2956 544.4457 283.03 -45.59 3524 -1473.0425 -2020.9500 547.9076 284.83 -1854.03 3525 -1468.3474 -2003.2746 534.9271 278.08 -3215.65 3526 -1467.1500 -1997.7255 530.5755 275.82 -1838.64 3527 -1462.9740 -1993.1472 530.1732 275.61 610.66 3528 -1462.5057 -2006.7625 544.2568 282.93 780.80 3529 -1464.3910 -2003.2503 538.8593 280.13 -1788.78 3530 -1466.2850 -1990.1404 523.8554 272.33 -2868.91 3531 -1458.1807 -1990.9225 532.7418 276.95 -1013.43 3532 -1457.0648 -1980.5214 523.4566 272.12 1578.25 3533 -1454.0111 -2001.6948 547.6837 284.72 1147.53 3534 -1455.2145 -1995.7175 540.5030 280.98 -1578.72 3535 -1455.7763 -1997.0232 541.2470 281.37 -2728.85 3536 -1455.4817 -1992.7171 537.2354 279.28 -824.98 3537 -1451.8333 -2001.4064 549.5730 285.70 1888.15 3538 -1448.3806 -2011.0947 562.7141 292.53 640.30 3539 -1450.6903 -2002.9774 552.2871 287.11 -2299.20 3540 -1447.7611 -2014.7977 567.0366 294.78 -3117.08 3541 -1446.2688 -1997.8843 551.6154 286.76 -567.86 3542 -1450.4650 -2011.1124 560.6474 291.46 1811.68 3543 -1451.8494 -2004.5997 552.7503 287.35 271.88 3544 -1446.0181 -1994.8486 548.8305 285.31 -2450.04 3545 -1449.2755 -2000.3927 551.1172 286.50 -2885.27 3546 -1444.8164 -1979.9178 535.1014 278.18 364.11 3547 -1446.1662 -1996.7260 550.5598 286.21 1993.62 3548 -1452.0017 -1990.0598 538.0581 279.71 -387.39 3549 -1453.2625 -2000.1369 546.8745 284.30 -2986.35 3550 -1450.3803 -2003.0738 552.6935 287.32 -2309.81 Instantaneous Values for Frame Saved at 3550 Dynamics Steps Current Time 7.1000 Picosecond Current Potential -2003.0738 Kcal/mole Current Kinetic 552.6935 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 71 Coordinate File cationr.arc 3551 -1448.1956 -2006.6202 558.4246 290.30 845.29 3552 -1449.2612 -2014.2258 564.9646 293.70 998.94 3553 -1448.8046 -2001.7351 552.9305 287.44 -1317.78 3554 -1447.9328 -2016.6472 568.7144 295.65 -3247.22 3555 -1444.2368 -1998.4100 554.1732 288.09 -1693.71 3556 -1441.7523 -2011.9306 570.1783 296.41 964.07 3557 -1444.4820 -1994.8105 550.3285 286.09 158.02 3558 -1446.4525 -1995.0916 548.6391 285.21 -2184.62 3559 -1442.0432 -2010.6111 568.5679 295.57 -3258.28 3560 -1439.1405 -1997.9865 558.8460 290.52 -1045.89 3561 -1437.3270 -2023.8535 586.5265 304.91 557.83 3562 -1438.1954 -2003.8173 565.6219 294.04 -764.20 3563 -1445.1343 -2011.6801 566.5459 294.52 -3067.36 3564 -1443.5073 -2017.1723 573.6650 298.22 -3218.19 3565 -1441.7810 -2015.6866 573.9056 298.35 -483.84 3566 -1441.8359 -2024.2169 582.3810 302.75 207.73 3567 -1437.0162 -2006.6719 569.6556 296.14 -1335.59 3568 -1439.8079 -2019.1108 579.3029 301.15 -3242.00 3569 -1438.5315 -2007.7990 569.2675 295.94 -2392.43 3570 -1436.4574 -2013.3060 576.8486 299.88 355.24 3571 -1436.0715 -1998.7869 562.7154 292.53 640.92 3572 -1436.0752 -1986.6090 550.5338 286.20 -1143.30 3573 -1432.7305 -1992.2895 559.5590 290.89 -2460.91 3574 -1423.2800 -1986.0950 562.8150 292.58 -534.52 3575 -1427.2336 -2004.3121 577.0786 300.00 1457.30 3576 -1431.1777 -1998.1144 566.9367 294.72 608.91 3577 -1427.5262 -2007.8575 580.3313 301.69 -1729.70 3578 -1424.2777 -2009.0718 584.7940 304.01 -2196.71 3579 -1422.0755 -2020.3799 598.3044 311.03 4.01 3580 -1420.7625 -2016.6376 595.8752 309.77 1305.76 3581 -1424.2978 -2006.5922 582.2944 302.71 -152.40 3582 -1423.4106 -2008.5461 585.1355 304.19 -2567.30 3583 -1424.5578 -1997.6350 573.0771 297.92 -1683.41 3584 -1428.8020 -2011.0017 582.1997 302.66 754.74 3585 -1432.3643 -2000.2433 567.8790 295.21 1253.58 3586 -1426.1572 -2009.1403 582.9830 303.07 -775.28 3587 -1423.0878 -2002.9345 579.8468 301.44 -2520.44 3588 -1421.2018 -2000.1516 578.9498 300.97 -802.79 3589 -1423.6605 -2003.9948 580.3344 301.69 1180.81 3590 -1424.7608 -1992.1015 567.3407 294.93 1028.86 3591 -1426.0113 -2020.3832 594.3719 308.99 -1669.64 3592 -1425.9433 -1993.5399 567.5966 295.07 -2368.68 3593 -1424.3290 -2007.8104 583.4814 303.33 147.50 3594 -1425.9534 -1991.2149 565.2615 293.85 1739.56 3595 -1426.7774 -1992.8172 566.0399 294.26 880.43 3596 -1427.7917 -2015.1224 587.3307 305.33 -2126.72 3597 -1431.2086 -1996.3706 565.1620 293.80 -1697.58 3598 -1431.0605 -2015.8842 584.8237 304.02 619.23 3599 -1428.7488 -1992.3843 563.6355 293.01 1968.05 3600 -1431.9174 -2019.9259 588.0085 305.68 115.63 Average Values for the Last 100 Out of 3600 Dynamics Steps Simulation Time 7.2000 Picosecond Total Energy -1447.8630 Kcal/mole (+/- 17.3112) Potential Energy -2007.4620 Kcal/mole (+/- 12.5424) Kinetic Energy 559.5990 Kcal/mole (+/- 17.6780) Temperature 290.91 Kelvin (+/- 9.19) Pressure -954.50 Atmosphere (+/- 1533.32) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3600 Dynamics Steps Current Time 7.2000 Picosecond Current Potential -2019.9259 Kcal/mole Current Kinetic 588.0085 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 72 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 3601 -1432.2645 -2009.6053 577.3408 300.13 -2325.31 3602 -1435.8718 -2017.2578 581.3860 302.24 -859.77 3603 -1433.6775 -2013.4559 579.7783 301.40 1234.70 3604 -1434.0924 -1993.6890 559.5966 290.91 1967.47 3605 -1438.1301 -2013.5884 575.4583 299.15 -507.77 3606 -1440.0867 -1982.1762 542.0894 281.81 -1688.27 3607 -1441.7698 -1995.4033 553.6334 287.81 25.30 3608 -1443.0836 -1973.2595 530.1759 275.61 2006.25 3609 -1441.9907 -1985.1016 543.1109 282.34 1757.40 3610 -1444.2433 -1995.8282 551.5849 286.74 -691.32 3611 -1444.8879 -2002.9717 558.0838 290.12 -1089.77 3612 -1446.0234 -2021.1619 575.1386 298.99 8.17 3613 -1451.5307 -2020.8752 569.3445 295.98 1400.29 3614 -1455.3268 -2044.4880 589.1612 306.28 507.24 3615 -1452.1962 -2034.8558 582.6596 302.90 -1096.10 3616 -1453.7850 -2041.3371 587.5521 305.44 -1074.35 3617 -1454.3510 -2024.9679 570.6168 296.64 97.73 3618 -1457.3816 -2023.7735 566.3918 294.44 1166.46 3619 -1457.5280 -2027.3125 569.7845 296.21 483.58 3620 -1457.6778 -2016.0082 558.3304 290.25 -452.61 3621 -1461.6265 -2018.7128 557.0862 289.60 -721.52 3622 -1458.2330 -2005.8425 547.6095 284.68 340.63 3623 -1461.3329 -2019.2752 557.9423 290.05 1038.83 3624 -1460.5334 -2019.3539 558.8205 290.51 588.65 3625 -1458.1705 -2028.2655 570.0950 296.37 -181.98 3626 -1454.9662 -2017.1656 562.1994 292.26 -348.26 3627 -1459.0351 -2015.3067 556.2715 289.18 700.99 3628 -1459.2585 -2022.6482 563.3898 292.88 1163.74 3629 -1460.8572 -2015.1992 554.3420 288.18 1178.73 3630 -1464.0225 -2025.5148 561.4924 291.89 348.63 3631 -1462.4315 -2007.8019 545.3705 283.51 180.47 3632 -1462.2845 -2020.1666 557.8820 290.02 724.14 3633 -1458.4511 -2021.4599 563.0088 292.68 1058.39 3634 -1459.8341 -2030.9799 571.1457 296.91 1036.19 3635 -1460.0732 -2029.7974 569.7242 296.17 155.81 3636 -1457.8441 -2021.4325 563.5884 292.98 -207.53 3637 -1455.9591 -2030.5847 574.6257 298.72 13.07 3638 -1460.3600 -2023.9413 563.5813 292.98 1122.37 3639 -1458.1625 -2029.1876 571.0251 296.85 1338.88 3640 -1455.3819 -2007.3671 551.9852 286.95 447.00 3641 -1454.8926 -2013.8049 558.9123 290.55 21.96 3642 -1456.2344 -2014.2002 557.9659 290.06 622.91 3643 -1454.6226 -2027.6521 573.0295 297.89 1747.42 3644 -1455.2692 -2030.4729 575.2037 299.02 1389.98 3645 -1453.4598 -2028.1552 574.6955 298.76 291.65 3646 -1447.8014 -2039.7474 591.9460 307.73 -240.78 3647 -1445.5258 -2043.3865 597.8607 310.80 980.64 3648 -1445.3877 -2050.7623 605.3746 314.71 1864.68 3649 -1445.6303 -2041.2849 595.6546 309.65 996.23 3650 -1444.6732 -2035.8101 591.1369 307.31 -301.05 Instantaneous Values for Frame Saved at 3650 Dynamics Steps Current Time 7.3000 Picosecond Current Potential -2035.8101 Kcal/mole Current Kinetic 591.1369 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 73 Coordinate File cationr.arc 3651 -1442.3808 -2026.7015 584.3208 303.76 -30.34 3652 -1441.6428 -2030.9651 589.3223 306.36 1582.85 3653 -1446.5912 -2030.1053 583.5141 303.34 2025.23 3654 -1449.2688 -2022.7469 573.4781 298.13 1025.49 3655 -1449.7775 -2019.8648 570.0872 296.36 -274.08 3656 -1447.3273 -2015.5895 568.2622 295.41 233.53 3657 -1444.9597 -2020.6075 575.6479 299.25 2214.75 3658 -1441.7432 -2019.2166 577.4734 300.20 2759.80 3659 -1439.2090 -2015.7664 576.5574 299.73 1244.07 3660 -1440.8886 -2022.1412 581.2526 302.17 -238.80 3661 -1441.5132 -2010.3356 568.8224 295.71 640.54 3662 -1440.3747 -2012.3321 571.9574 297.33 2742.63 3663 -1437.2713 -2007.0354 569.7641 296.19 2885.03 3664 -1436.6991 -2001.4465 564.7474 293.59 931.35 3665 -1442.7456 -2003.7424 560.9968 291.64 -558.40 3666 -1444.9925 -1993.8415 548.8490 285.32 943.54 3667 -1445.4466 -2002.3765 556.9299 289.52 2973.93 3668 -1447.7401 -2000.2760 552.5359 287.24 2251.06 3669 -1447.8716 -2007.6405 559.7689 291.00 -311.23 3670 -1447.9443 -2011.6339 563.6897 293.04 -1253.17 3671 -1448.5088 -2010.3451 561.8363 292.07 1010.54 3672 -1445.5185 -2023.9093 578.3908 300.68 2827.83 3673 -1448.3004 -2019.5196 571.2192 296.95 1655.30 3674 -1451.7970 -2031.8800 580.0830 301.56 -1110.25 3675 -1449.5546 -2022.5700 573.0155 297.88 -1340.28 3676 -1452.2613 -2015.9124 563.6511 293.02 1523.91 3677 -1447.8251 -2016.1705 568.3454 295.46 3063.67 3678 -1452.0490 -2013.4211 561.3720 291.83 1447.93 3679 -1452.6798 -2024.0694 571.3896 297.04 -1455.05 3680 -1451.9844 -2023.6605 571.6761 297.19 -1308.18 3681 -1450.0350 -2029.4481 579.4132 301.21 1365.80 3682 -1451.3884 -2026.7652 575.3767 299.11 2516.40 3683 -1457.2690 -2043.6831 586.4140 304.85 321.58 3684 -1456.8091 -2039.1229 582.3138 302.72 -2680.01 3685 -1456.5437 -2034.3556 577.8119 300.38 -1839.75 3686 -1450.3194 -2029.5781 579.2587 301.13 1388.51 3687 -1454.0698 -2011.0109 556.9411 289.53 2526.84 3688 -1459.8833 -2021.8623 561.9790 292.15 -330.62 3689 -1460.5522 -2009.6520 549.0998 285.45 -2893.47 3690 -1462.7642 -2020.2568 557.4925 289.82 -1486.41 3691 -1460.6630 -2007.0940 546.4309 284.06 1939.14 3692 -1463.5051 -2007.3692 543.8641 282.73 2428.29 3693 -1469.7381 -2015.0134 545.2752 283.46 -1584.31 3694 -1467.6742 -2018.6274 550.9533 286.42 -3660.65 3695 -1466.8743 -2035.4961 568.6218 295.60 -1226.34 3696 -1464.3983 -2031.6974 567.2991 294.91 2314.18 3697 -1468.6430 -2044.2322 575.5892 299.22 891.96 3698 -1466.6666 -2034.7953 568.1287 295.34 -3467.37 3699 -1467.8810 -2042.7637 574.8827 298.86 -4163.36 3700 -1470.9940 -2037.6792 566.6853 294.59 -511.41 Average Values for the Last 100 Out of 3700 Dynamics Steps Simulation Time 7.4000 Picosecond Total Energy -1452.1175 Kcal/mole (+/- 8.9133) Potential Energy -2019.8872 Kcal/mole (+/- 14.0417) Kinetic Energy 567.7697 Kcal/mole (+/- 13.3725) Temperature 295.16 Kelvin (+/- 6.95) Pressure 381.72 Atmosphere (+/- 1506.24) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3700 Dynamics Steps Current Time 7.4000 Picosecond Current Potential -2037.6792 Kcal/mole Current Kinetic 566.6853 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 74 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 3701 -1467.6849 -2031.3223 563.6375 293.01 2458.98 3702 -1468.9773 -2028.9979 560.0206 291.13 -9.95 3703 -1464.5978 -2028.8005 564.2026 293.30 -4046.32 3704 -1467.2048 -2034.9982 567.7935 295.17 -3511.91 3705 -1461.6309 -2037.4892 575.8583 299.36 927.91 3706 -1466.1197 -2038.3772 572.2574 297.49 2195.85 3707 -1470.6382 -2039.0586 568.4204 295.50 -1436.88 3708 -1470.0793 -2050.4976 580.4182 301.73 -4794.89 3709 -1468.8527 -2041.5986 572.7459 297.74 -2720.65 3710 -1464.5593 -2043.8094 579.2501 301.13 1797.79 3711 -1468.1444 -2031.4101 563.2657 292.82 1998.14 3712 -1472.5273 -2033.4331 560.9058 291.59 -2117.76 3713 -1472.2654 -2039.8338 567.5683 295.05 -4482.55 3714 -1469.7701 -2030.9260 561.1559 291.72 -841.62 3715 -1469.4232 -2034.0138 564.5907 293.51 2918.49 3716 -1465.4024 -2006.5338 541.1313 281.31 1557.39 3717 -1465.5815 -2014.5439 548.9624 285.38 -2714.22 3718 -1467.0002 -2009.9245 542.9243 282.24 -3504.71 3719 -1463.2867 -2007.7739 544.4872 283.05 1114.99 3720 -1462.3514 -2007.1402 544.7888 283.21 3691.27 3721 -1462.7479 -1988.5432 525.7954 273.34 1139.14 3722 -1465.0591 -2015.4236 550.3645 286.11 -3187.31 3723 -1466.0122 -2005.7712 539.7590 280.60 -2378.14 3724 -1465.0375 -2023.8426 558.8051 290.50 2122.56 3725 -1463.1864 -2017.7767 554.5903 288.31 3147.97 3726 -1466.7327 -2016.8756 550.1429 285.99 -87.85 3727 -1468.1953 -2032.0298 563.8345 293.11 -3610.41 3728 -1465.8244 -2018.1423 552.3178 287.13 -1361.83 3729 -1465.5421 -2032.4972 566.9551 294.73 2778.09 3730 -1461.4770 -2003.0906 541.6136 281.56 3117.68 3731 -1467.3434 -2008.8244 541.4809 281.49 -630.61 3732 -1466.6200 -2000.6677 534.0478 277.63 -3037.88 3733 -1464.9759 -1999.4083 534.4324 277.83 261.45 3734 -1462.1572 -2013.8055 551.6482 286.78 3738.12 3735 -1462.8303 -1998.0931 535.2627 278.26 3015.39 3736 -1462.5176 -2016.1773 553.6597 287.82 -1268.05 3737 -1459.7444 -2003.4442 543.6998 282.65 -2858.48 3738 -1454.9201 -2021.1185 566.1984 294.34 697.83 3739 -1455.6709 -2018.4612 562.7903 292.57 3483.04 3740 -1456.5277 -2005.7049 549.1772 285.49 1736.32 3741 -1458.7340 -2013.4832 554.7493 288.39 -2871.39 3742 -1460.2328 -2000.5261 540.2933 280.87 -2856.46 3743 -1457.9903 -2024.9081 566.9178 294.71 1131.15 3744 -1460.2831 -2025.6821 565.3990 293.93 2939.04 3745 -1460.3923 -2036.8451 576.4528 299.67 -499.37 3746 -1460.1431 -2025.3349 565.1918 293.82 -4650.39 3747 -1464.1128 -2034.2460 570.1332 296.39 -3085.00 3748 -1463.6216 -2050.9715 587.3499 305.34 1002.64 3749 -1467.9323 -2044.1447 576.2124 299.55 2047.80 3750 -1470.0543 -2052.2535 582.1992 302.66 -2254.92 Instantaneous Values for Frame Saved at 3750 Dynamics Steps Current Time 7.5000 Picosecond Current Potential -2052.2535 Kcal/mole Current Kinetic 582.1992 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 75 Coordinate File cationr.arc 3751 -1468.5525 -2021.4395 552.8870 287.42 -5244.95 3752 -1469.3227 -2041.8499 572.5271 297.63 -2527.64 3753 -1469.6832 -2041.9281 572.2449 297.48 1541.49 3754 -1466.6818 -2042.3142 575.6324 299.25 1075.07 3755 -1467.5321 -2037.9975 570.4654 296.56 -3923.31 3756 -1466.3179 -2021.3437 555.0258 288.53 -5317.07 3757 -1466.1407 -2039.7931 573.6524 298.22 -1477.41 3758 -1465.4576 -2037.5819 572.1243 297.42 2404.15 3759 -1470.7839 -2039.6167 568.8328 295.71 316.40 3760 -1472.5142 -2019.0023 546.4881 284.09 -4529.13 3761 -1472.8190 -2021.4154 548.5964 285.19 -4434.14 3762 -1469.8844 -2028.6636 558.7792 290.48 248.85 3763 -1472.0690 -2033.2991 561.2302 291.76 2803.86 3764 -1471.8308 -2032.6557 560.8249 291.55 -1013.09 3765 -1470.7623 -2018.8972 548.1349 284.95 -5228.68 3766 -1469.2461 -2029.6937 560.4476 291.35 -3501.95 3767 -1468.8037 -2037.8531 569.0494 295.82 1546.22 3768 -1467.3471 -2047.3414 579.9944 301.51 2382.48 3769 -1468.4724 -2034.7328 566.2604 294.37 -2385.56 3770 -1474.3894 -2029.6695 555.2801 288.67 -5514.84 3771 -1475.5060 -2030.1364 554.6304 288.33 -2397.47 3772 -1470.3513 -2032.4901 562.1387 292.23 2528.47 3773 -1472.4455 -2035.7272 563.2817 292.82 1629.32 3774 -1475.3339 -2026.2704 550.9364 286.41 -3224.01 3775 -1474.3739 -2031.8636 557.4898 289.81 -4834.60 3776 -1476.6566 -2032.0034 555.3468 288.70 -741.68 3777 -1474.8878 -2048.7248 573.8370 298.31 2771.32 3778 -1476.2943 -2043.2355 566.9412 294.73 309.82 3779 -1481.3964 -2037.2436 555.8471 288.96 -4370.50 3780 -1480.6032 -2039.2505 558.6473 290.42 -4489.05 3781 -1475.7287 -2038.4964 562.7677 292.56 482.19 3782 -1474.2046 -2037.2526 563.0479 292.70 2853.78 3783 -1474.1439 -2023.5467 549.4028 285.61 -759.85 3784 -1473.5205 -2020.9309 547.4104 284.57 -5013.36 3785 -1469.3643 -2022.6265 553.2622 287.62 -3347.92 3786 -1472.0253 -2035.3053 563.2799 292.82 1823.44 3787 -1472.6661 -2038.6848 566.0188 294.25 2501.40 3788 -1472.7723 -2032.4752 559.7029 290.96 -2510.34 3789 -1473.0792 -2029.6859 556.6067 289.35 -5451.12 3790 -1469.6307 -2038.5662 568.9355 295.76 -1925.76 3791 -1467.8521 -2049.4177 581.5655 302.33 2761.99 3792 -1471.2376 -2049.5695 578.3318 300.65 1209.48 3793 -1475.5812 -2033.4374 557.8562 290.00 -4385.84 3794 -1474.1433 -2034.8573 560.7140 291.49 -5370.46 3795 -1469.5711 -2049.0972 579.5261 301.27 -380.88 3796 -1468.7422 -2050.1203 581.3781 302.23 3202.72 3797 -1469.3228 -2045.9098 576.5870 299.74 -323.77 3798 -1467.6578 -2026.3662 558.7084 290.45 -5703.00 3799 -1469.3654 -2027.9435 558.5780 290.38 -4682.88 3800 -1470.8851 -2030.9592 560.0741 291.16 1361.56 Average Values for the Last 100 Out of 3800 Dynamics Steps Simulation Time 7.6000 Picosecond Total Energy -1468.1067 Kcal/mole (+/- 5.1468) Potential Energy -2028.6786 Kcal/mole (+/- 13.8531) Kinetic Energy 560.5719 Kcal/mole (+/- 12.3485) Temperature 291.42 Kelvin (+/- 6.42) Pressure -830.57 Atmosphere (+/- 2843.76) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3800 Dynamics Steps Current Time 7.6000 Picosecond Current Potential -2030.9592 Kcal/mole Current Kinetic 560.0741 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 76 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 3801 -1470.1252 -2031.8020 561.6768 291.99 3401.35 3802 -1471.8854 -2016.0545 544.1691 282.89 -1652.61 3803 -1475.3770 -2006.7332 531.3562 276.23 -5998.62 3804 -1472.8188 -2007.0814 534.2625 277.74 -2791.39 3805 -1468.1880 -2027.8679 559.6799 290.95 3385.31 3806 -1468.5130 -2028.0881 559.5751 290.90 2852.39 3807 -1471.4929 -2022.8531 551.3602 286.63 -3651.33 3808 -1471.9007 -2022.9130 551.0123 286.45 -6297.38 3809 -1467.8997 -2026.6330 558.7333 290.46 -716.86 3810 -1466.3053 -2043.9995 577.6942 300.32 4263.55 3811 -1474.0139 -2027.1371 553.1232 287.54 1339.74 3812 -1477.4861 -2024.4267 546.9405 284.33 -5242.76 3813 -1474.8181 -2007.3254 532.5073 276.83 -5246.70 3814 -1473.1022 -2024.6211 551.5189 286.71 1486.98 3815 -1470.3917 -2019.9719 549.5802 285.70 4682.17 3816 -1483.1932 -2021.4326 538.2394 279.81 -287.23 3817 -1486.5278 -2023.0198 536.4920 278.90 -6317.45 3818 -1486.3024 -2019.6218 533.3193 277.25 -3749.68 3819 -1479.3843 -2041.9843 562.6000 292.47 2787.55 3820 -1480.8542 -2027.5891 546.7348 284.22 3745.14 3821 -1479.0198 -2028.3009 549.2812 285.55 -2309.64 3822 -1486.4549 -2014.1587 527.7038 274.33 -6428.54 3823 -1484.4143 -2023.5361 539.1217 280.27 -2065.53 3824 -1485.1539 -2026.1993 541.0454 281.27 3453.86 3825 -1487.5481 -2014.1193 526.5712 273.74 2390.98 3826 -1492.6927 -2016.7916 524.0989 272.46 -3729.49 3827 -1489.6803 -2013.0512 523.3710 272.08 -5087.85 3828 -1484.4902 -2026.2498 541.7596 281.64 110.66 3829 -1484.2806 -2025.8586 541.5781 281.54 3796.95 3830 -1486.6130 -2028.2276 541.6146 281.56 709.50 3831 -1489.4306 -2027.2967 537.8661 279.61 -4400.33 3832 -1490.0332 -2027.2871 537.2538 279.29 -3637.94 3833 -1485.4479 -2040.5352 555.0873 288.56 1302.95 3834 -1476.6266 -2032.6635 556.0370 289.06 3084.88 3835 -1477.1245 -2020.8535 543.7290 282.66 -789.59 3836 -1476.4379 -2017.5191 541.0812 281.28 -4053.06 3837 -1477.3360 -2021.1304 543.7944 282.69 -1670.11 3838 -1477.5612 -2031.1226 553.5614 287.77 2299.77 3839 -1475.6275 -2028.4100 552.7825 287.37 1851.10 3840 -1473.3227 -2023.6210 550.2983 286.08 -1956.08 3841 -1477.0264 -2021.8009 544.7745 283.20 -3773.31 3842 -1475.0010 -2021.2399 546.2389 283.96 -701.00 3843 -1476.3056 -2037.6111 561.3055 291.80 2056.14 3844 -1480.9660 -2025.5403 544.5743 283.10 585.44 3845 -1478.0174 -2026.3969 548.3796 285.08 -2681.52 3846 -1475.0860 -2024.8447 549.7587 285.79 -2685.44 3847 -1470.6338 -2035.5867 564.9529 293.69 723.03 3848 -1467.4773 -2040.8920 573.4147 298.09 1994.80 3849 -1467.5690 -2035.9075 568.3385 295.45 -98.10 3850 -1466.9451 -2042.6237 575.6786 299.27 -2695.77 Instantaneous Values for Frame Saved at 3850 Dynamics Steps Current Time 7.7000 Picosecond Current Potential -2042.6237 Kcal/mole Current Kinetic 575.6786 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 77 Coordinate File cationr.arc 3851 -1466.8339 -2029.5341 562.7002 292.52 -1338.09 3852 -1461.6602 -2044.1401 582.4799 302.81 2042.51 3853 -1464.1780 -2028.0028 563.8248 293.11 2147.37 3854 -1471.4851 -2015.1770 543.6919 282.64 -437.22 3855 -1469.1846 -2017.1547 547.9700 284.86 -1798.04 3856 -1469.1006 -2002.5810 533.4804 277.33 743.08 3857 -1468.4797 -2018.8025 550.3228 286.09 2930.29 3858 -1468.8971 -2006.0621 537.1649 279.25 1621.14 3859 -1466.2170 -2010.9558 544.7389 283.19 -959.06 3860 -1465.6860 -2012.0893 546.4033 284.05 -1159.45 3861 -1461.6146 -2017.0186 555.4040 288.73 1739.54 3862 -1460.6591 -2030.4562 569.7972 296.21 2604.16 3863 -1461.7592 -2020.9830 559.2238 290.72 527.72 3864 -1458.8759 -2031.4174 572.5415 297.64 -1738.55 3865 -1457.5667 -2026.5842 569.0175 295.81 -648.16 3866 -1455.4107 -2039.9435 584.5328 303.87 2138.36 3867 -1455.6082 -2031.7254 576.1172 299.50 1826.28 3868 -1460.1255 -2028.6304 568.5049 295.54 -717.36 3869 -1460.7978 -2037.8600 577.0622 299.99 -1993.44 3870 -1458.4898 -2040.9252 582.4354 302.78 280.69 3871 -1460.1613 -2061.1762 601.0148 312.44 2097.73 3872 -1460.2345 -2049.3449 589.1104 306.25 831.68 3873 -1466.1202 -2051.3506 585.2303 304.23 -1684.84 3874 -1461.2423 -2046.7208 585.4785 304.36 -1726.06 3875 -1458.6066 -2053.5901 594.9835 309.31 1038.60 3876 -1458.4809 -2056.7929 598.3119 311.04 2067.10 3877 -1459.8248 -2037.8357 578.0109 300.48 249.58 3878 -1459.7982 -2026.8055 567.0073 294.76 -1872.71 3879 -1456.0311 -2016.8225 560.7914 291.53 -692.21 3880 -1449.3204 -2033.3324 584.0120 303.60 2117.05 3881 -1453.6133 -2030.1403 576.5271 299.71 2289.37 3882 -1453.1362 -2027.9885 574.8523 298.84 -200.11 3883 -1456.8185 -2021.6187 564.8002 293.61 -1803.62 3884 -1454.5371 -2028.0371 573.5000 298.14 162.70 3885 -1452.5956 -2042.7131 590.1175 306.78 2395.51 3886 -1453.7487 -2038.6452 584.8965 304.06 1684.19 3887 -1451.1843 -2028.5601 577.3758 300.15 -1246.02 3888 -1451.0261 -2005.5685 554.5425 288.28 -1720.22 3889 -1453.3707 -2022.2752 568.9045 295.75 1064.21 3890 -1452.5610 -2022.9588 570.3978 296.52 2855.57 3891 -1450.7708 -2024.8942 574.1234 298.46 1180.48 3892 -1452.9368 -2017.7205 564.7837 293.61 -1871.45 3893 -1454.6210 -2007.3349 552.7139 287.33 -1433.89 3894 -1453.1524 -2027.7210 574.5687 298.69 1392.37 3895 -1452.7769 -2022.9983 570.2213 296.43 2631.86 3896 -1455.5599 -2029.1824 573.6225 298.20 230.53 3897 -1454.2467 -2013.9493 559.7026 290.96 -2259.11 3898 -1459.6443 -2015.1479 555.5036 288.78 -987.75 3899 -1459.3985 -2020.5318 561.1333 291.71 1737.37 3900 -1460.9273 -2025.2322 564.3049 293.36 2557.11 Average Values for the Last 100 Out of 3900 Dynamics Steps Simulation Time 7.8000 Picosecond Total Energy -1468.2398 Kcal/mole (+/- 11.3844) Potential Energy -2026.6756 Kcal/mole (+/- 11.3752) Kinetic Energy 558.4358 Kcal/mole (+/- 17.6262) Temperature 290.31 Kelvin (+/- 9.16) Pressure -195.14 Atmosphere (+/- 2624.08) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3900 Dynamics Steps Current Time 7.8000 Picosecond Current Potential -2025.2322 Kcal/mole Current Kinetic 564.3049 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 78 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 3901 -1461.8446 -2032.0489 570.2044 296.42 -153.51 3902 -1458.7535 -2013.7477 554.9943 288.52 -2225.36 3903 -1457.1454 -2029.1589 572.0136 297.36 -1146.86 3904 -1455.2842 -2023.0467 567.7625 295.15 1375.29 3905 -1454.5051 -2030.9330 576.4279 299.66 1595.29 3906 -1454.2303 -2026.0784 571.8481 297.28 -1254.63 3907 -1457.9603 -2019.9730 562.0128 292.17 -2664.30 3908 -1457.4217 -2029.2715 571.8497 297.28 -1063.98 3909 -1455.5836 -2027.0748 571.4912 297.09 1332.76 3910 -1455.5467 -2031.8980 576.3513 299.62 627.96 3911 -1455.1121 -2025.7689 570.6568 296.66 -2153.59 3912 -1456.2252 -2026.8869 570.6617 296.66 -3165.82 3913 -1458.1433 -2023.6435 565.5002 293.98 -834.30 3914 -1451.8818 -2030.7388 578.8570 300.92 1424.14 3915 -1452.5724 -2021.7073 569.1349 295.87 22.46 3916 -1455.0039 -2017.0809 562.0769 292.20 -2761.19 3917 -1455.1078 -2023.9773 568.8695 295.73 -2728.57 3918 -1455.8371 -2034.0736 578.2365 300.60 -14.55 3919 -1455.2962 -2041.1841 585.8879 304.58 1035.78 3920 -1458.4940 -2039.8384 581.3444 302.21 -900.92 3921 -1457.9351 -2047.0749 589.1397 306.27 -3097.51 3922 -1458.8069 -2041.6554 582.8485 303.00 -2311.85 3923 -1457.3486 -2057.3204 599.9717 311.90 287.19 3924 -1458.9875 -2041.9946 583.0071 303.08 836.58 3925 -1462.6753 -2029.2537 566.5784 294.54 -899.42 3926 -1462.3793 -2028.2726 565.8933 294.18 -2402.62 3927 -1464.9658 -2017.4109 552.4451 287.19 -815.64 3928 -1462.6406 -2031.3880 568.7475 295.67 1320.01 3929 -1458.3447 -2010.9116 552.5668 287.25 1385.00 3930 -1461.9994 -2015.7483 553.7489 287.87 -683.13 3931 -1464.4586 -2014.7080 550.2494 286.05 -1968.03 3932 -1463.6921 -2022.7870 559.0949 290.65 283.08 3933 -1468.8218 -2043.2674 574.4456 298.63 1965.05 3934 -1469.1098 -2028.7988 559.6890 290.96 907.89 3935 -1471.4115 -2040.8939 569.4824 296.05 -1770.63 3936 -1471.5448 -2030.8729 559.3281 290.77 -1559.28 3937 -1472.6628 -2053.1579 580.4951 301.77 1104.08 3938 -1474.1489 -2041.9111 567.7621 295.15 1644.29 3939 -1479.9207 -2033.1733 553.2526 287.61 -134.28 3940 -1482.1756 -2042.5032 560.3276 291.29 -2397.69 3941 -1480.6587 -2024.5465 543.8878 282.74 -694.88 3942 -1477.7413 -2058.3006 580.5593 301.81 1729.58 3943 -1477.4223 -2038.4123 560.9900 291.63 1064.25 3944 -1480.5146 -2048.9086 568.3940 295.48 -1604.82 3945 -1483.2665 -2048.5022 565.2357 293.84 -2667.43 3946 -1485.3751 -2045.2647 559.8896 291.06 400.18 3947 -1483.9440 -2056.9756 573.0316 297.89 2027.31 3948 -1490.6743 -2031.4176 540.7433 281.11 537.25 3949 -1490.6665 -2054.0998 563.4333 292.90 -2051.06 3950 -1491.7436 -2038.0892 546.3456 284.02 -1594.52 Instantaneous Values for Frame Saved at 3950 Dynamics Steps Current Time 7.9000 Picosecond Current Potential -2038.0892 Kcal/mole Current Kinetic 546.3456 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 79 Coordinate File cationr.arc 3951 -1488.5725 -2050.2791 561.7066 292.01 1764.10 3952 -1492.7206 -2045.1799 552.4594 287.20 2381.89 3953 -1499.6835 -2036.1609 536.4774 278.89 327.03 3954 -1499.3665 -2064.0170 564.6504 293.54 -2116.73 3955 -1499.1910 -2043.0664 543.8755 282.74 -306.30 3956 -1501.0866 -2061.6267 560.5400 291.40 2596.52 3957 -1501.8000 -2038.5430 536.7430 279.03 2423.66 3958 -1506.8002 -2035.6887 528.8885 274.95 216.88 3959 -1504.8908 -2045.0693 540.1785 280.81 -1353.53 3960 -1502.8976 -2040.9754 538.0778 279.72 1106.82 3961 -1509.5552 -2055.6650 546.1098 283.90 3126.79 3962 -1510.6702 -2037.6994 527.0292 273.98 2294.12 3963 -1513.5009 -2059.3895 545.8886 283.78 -161.97 3964 -1509.7387 -2060.3246 550.5859 286.22 -947.46 3965 -1509.1885 -2063.8273 554.6388 288.33 1823.87 3966 -1510.5018 -2067.9865 557.4847 289.81 3362.55 3967 -1510.1775 -2046.0737 535.8963 278.59 2023.24 3968 -1507.9385 -2058.6964 550.7579 286.31 -326.44 3969 -1507.4455 -2049.4200 541.9745 281.75 -12.04 3970 -1506.4007 -2055.2793 548.8786 285.34 2785.14 3971 -1503.2671 -2053.1994 549.9324 285.89 3604.49 3972 -1508.8821 -2039.3457 530.4636 275.76 1809.25 3973 -1509.4892 -2058.6739 549.1847 285.50 -260.04 3974 -1505.8453 -2054.4258 548.5805 285.18 682.68 3975 -1499.3453 -2065.7656 566.4204 294.46 3001.06 3976 -1502.9319 -2058.9188 555.9868 289.03 2822.47 3977 -1503.4118 -2052.5578 549.1460 285.48 850.33 3978 -1500.9022 -2064.1856 563.2834 292.83 -459.71 3979 -1500.8247 -2059.9768 559.1521 290.68 1108.77 3980 -1501.8612 -2071.0535 569.1923 295.90 2739.85 3981 -1504.1562 -2062.8286 558.6724 290.43 2017.59 3982 -1503.7901 -2070.6862 566.8961 294.70 49.01 3983 -1504.6285 -2076.3221 571.6936 297.20 -865.90 3984 -1499.7618 -2077.3867 577.6248 300.28 1008.63 3985 -1498.5194 -2083.6570 585.1376 304.19 1967.10 3986 -1499.4704 -2063.5986 564.1282 293.26 800.33 3987 -1498.7240 -2067.7591 569.0351 295.82 -534.19 3988 -1501.2719 -2059.3493 558.0774 290.12 -287.90 3989 -1500.5339 -2061.3155 560.7816 291.53 1501.49 3990 -1500.5282 -2064.5981 564.0699 293.23 1755.80 3991 -1503.9861 -2041.0971 537.1110 279.22 818.74 3992 -1504.0719 -2056.1815 552.1096 287.02 -124.26 3993 -1504.5281 -2047.5193 542.9911 282.28 416.44 3994 -1503.2327 -2065.6212 562.3885 292.36 1563.06 3995 -1502.5724 -2059.1301 556.5577 289.33 1414.42 3996 -1501.2623 -2046.7431 545.4807 283.57 721.11 3997 -1499.5177 -2051.7433 552.2257 287.08 -197.35 3998 -1499.2977 -2045.8719 546.5743 284.14 558.45 3999 -1500.9930 -2065.1553 564.1623 293.28 1233.81 4000 -1499.4091 -2053.5070 554.0979 288.05 1060.50 Average Values for the Last 100 Out of 4000 Dynamics Steps Simulation Time 8.0000 Picosecond Total Energy -1484.4713 Kcal/mole (+/- 20.6676) Potential Energy -2044.7889 Kcal/mole (+/- 16.2891) Kinetic Energy 560.3176 Kcal/mole (+/- 14.1043) Temperature 291.28 Kelvin (+/- 7.33) Pressure 269.69 Atmosphere (+/- 1632.25) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4000 Dynamics Steps Current Time 8.0000 Picosecond Current Potential -2053.5070 Kcal/mole Current Kinetic 554.0979 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 80 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 4001 -1496.0197 -2060.7201 564.7005 293.56 428.58 4002 -1498.2019 -2053.9462 555.7443 288.91 -414.93 4003 -1496.8339 -2061.0042 564.1703 293.29 387.21 4004 -1493.0991 -2083.1959 590.0968 306.76 735.45 4005 -1493.9344 -2063.3586 569.4242 296.02 586.79 4006 -1498.6273 -2079.5220 580.8947 301.98 -341.21 4007 -1495.0930 -2055.9889 560.8959 291.58 -629.24 4008 -1496.3195 -2066.6475 570.3280 296.49 349.47 4009 -1499.8431 -2074.2732 574.4301 298.62 725.80 4010 -1497.4520 -2060.2354 562.7834 292.57 660.85 4011 -1499.1794 -2064.3496 565.1701 293.81 -675.45 4012 -1495.8784 -2047.1056 551.2272 286.56 -559.40 4013 -1494.3023 -2065.4885 571.1863 296.93 583.05 4014 -1493.3201 -2061.6829 568.3627 295.47 884.89 4015 -1498.8196 -2070.5407 571.7211 297.21 -242.49 4016 -1495.5235 -2057.4136 561.8901 292.10 -1630.52 4017 -1496.4172 -2053.3438 556.9266 289.52 -843.46 4018 -1497.7951 -2066.0674 568.2724 295.42 265.04 4019 -1500.8803 -2060.0551 559.1748 290.69 612.97 4020 -1503.1883 -2072.9386 569.7504 296.19 -741.53 4021 -1505.6928 -2054.9292 549.2364 285.52 -1712.06 4022 -1503.0188 -2068.3364 565.3175 293.88 -768.52 4023 -1503.9692 -2063.5499 559.5807 290.90 707.09 4024 -1504.5958 -2071.2206 566.6248 294.56 929.02 4025 -1500.3293 -2065.9592 565.6300 294.05 -655.06 4026 -1506.7391 -2054.5804 547.8414 284.80 -1018.26 4027 -1504.6660 -2066.5761 561.9100 292.11 -57.01 4028 -1498.8240 -2048.0721 549.2482 285.53 1667.61 4029 -1503.6548 -2061.4800 557.8251 289.99 1318.45 4030 -1503.6858 -2038.8296 535.1438 278.20 -276.76 4031 -1508.4715 -2045.8480 537.3765 279.36 -512.75 4032 -1506.8037 -2040.4133 533.6096 277.40 721.90 4033 -1506.4781 -2039.0282 532.5501 276.85 2693.95 4034 -1506.3611 -2052.2916 545.9305 283.80 1628.55 4035 -1504.9638 -2032.8429 527.8790 274.42 -13.45 4036 -1505.0139 -2062.5405 557.5266 289.83 -426.69 4037 -1501.4548 -2042.1758 540.7210 281.10 1306.40 4038 -1502.7752 -2066.9973 564.2221 293.31 2700.37 4039 -1502.9321 -2056.8345 553.9024 287.95 856.97 4040 -1498.2716 -2055.1167 556.8451 289.48 -767.18 4041 -1493.8261 -2067.7303 573.9042 298.35 -775.25 4042 -1495.9890 -2047.5528 551.5638 286.73 1809.84 4043 -1500.0661 -2073.2038 573.1377 297.95 2192.85 4044 -1496.9877 -2047.7467 550.7591 286.31 388.41 4045 -1498.8898 -2059.5013 560.6115 291.44 -1043.78 4046 -1495.3257 -2049.2106 553.8849 287.94 -366.05 4047 -1496.7604 -2048.2248 551.4644 286.68 2162.93 4048 -1495.9982 -2047.0133 551.0151 286.45 2035.42 4049 -1498.5249 -2037.9349 539.4100 280.41 259.92 4050 -1503.7377 -2055.7396 552.0020 286.96 -1025.21 Instantaneous Values for Frame Saved at 4050 Dynamics Steps Current Time 8.1000 Picosecond Current Potential -2055.7396 Kcal/mole Current Kinetic 552.0020 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 81 Coordinate File cationr.arc 4051 -1504.0390 -2040.3469 536.3079 278.80 548.67 4052 -1505.3999 -2053.7796 548.3797 285.08 2548.36 4053 -1505.3743 -2044.9092 539.5350 280.48 2006.71 4054 -1504.5750 -2047.6169 543.0419 282.30 110.54 4055 -1505.7980 -2044.1307 538.3327 279.85 -363.22 4056 -1502.9125 -2044.6081 541.6955 281.60 1581.86 4057 -1506.9699 -2041.4620 534.4921 277.86 2890.17 4058 -1509.0583 -2037.4256 528.3673 274.67 2153.08 4059 -1505.7376 -2048.7378 543.0001 282.28 126.39 4060 -1510.6652 -2046.7280 536.0627 278.67 237.06 4061 -1508.2013 -2063.5706 555.3692 288.71 2117.35 4062 -1506.1947 -2052.2046 546.0099 283.85 2830.70 4063 -1506.9970 -2064.7531 557.7560 289.95 1306.02 4064 -1505.7204 -2053.6008 547.8804 284.82 -277.15 4065 -1504.2250 -2049.5452 545.3202 283.49 789.06 4066 -1499.9797 -2044.0215 544.0418 282.82 2424.70 4067 -1501.3959 -2021.5508 520.1548 270.41 3012.83 4068 -1501.2942 -2036.3500 535.0558 278.15 918.53 4069 -1501.4243 -2014.2895 512.8652 266.62 -378.68 4070 -1498.0502 -2043.0413 544.9911 283.32 883.52 4071 -1493.3576 -2034.0261 540.6685 281.07 2398.94 4072 -1492.3476 -2045.1656 552.8180 287.39 2225.54 4073 -1490.9255 -2055.1785 564.2530 293.33 -331.38 4074 -1488.8048 -2049.2435 560.4387 291.35 -638.14 4075 -1490.4284 -2072.9660 582.5376 302.84 921.23 4076 -1488.4157 -2054.7405 566.3248 294.41 2673.82 4077 -1491.9333 -2064.2483 572.3150 297.52 1538.62 4078 -1492.2342 -2045.2357 553.0016 287.48 -639.79 4079 -1492.0352 -2049.5314 557.4962 289.82 14.32 4080 -1493.4249 -2040.8820 547.4571 284.60 2212.81 4081 -1492.1534 -2034.2533 542.0999 281.81 3474.14 4082 -1491.4966 -2039.1960 547.6994 284.72 1332.67 4083 -1490.4748 -2031.1886 540.7138 281.09 -83.07 4084 -1491.0039 -2061.2914 570.2875 296.47 907.70 4085 -1491.3493 -2049.0046 557.6553 289.90 2836.94 4086 -1493.5242 -2059.1618 565.6376 294.05 2716.67 4087 -1497.2382 -2045.3716 548.1334 284.95 446.99 4088 -1493.9100 -2050.2616 556.3516 289.22 -144.25 4089 -1492.4888 -2053.9824 561.4936 291.90 1417.01 4090 -1488.7251 -2039.9065 551.1813 286.53 3354.56 4091 -1491.2904 -2040.8963 549.6059 285.72 2084.68 4092 -1492.2445 -2030.1581 537.9137 279.64 52.90 4093 -1491.9900 -2054.1206 562.1306 292.23 -121.71 4094 -1488.4313 -2046.8113 558.3800 290.28 1783.93 4095 -1490.8965 -2057.4396 566.5431 294.52 2820.14 4096 -1489.9085 -2055.9125 566.0039 294.24 1028.40 4097 -1491.4432 -2055.8021 564.3589 293.38 -524.50 4098 -1489.6636 -2070.2877 580.6242 301.84 -288.58 4099 -1487.6773 -2055.6628 567.9855 295.27 1658.82 4100 -1483.5935 -2062.7594 579.1659 301.08 2217.81 Average Values for the Last 100 Out of 4100 Dynamics Steps Simulation Time 8.2000 Picosecond Total Energy -1498.2296 Kcal/mole (+/- 6.1102) Potential Energy -2052.9672 Kcal/mole (+/- 12.3468) Kinetic Energy 554.7376 Kcal/mole (+/- 14.1253) Temperature 288.38 Kelvin (+/- 7.34) Pressure 769.17 Atmosphere (+/- 1247.05) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4100 Dynamics Steps Current Time 8.2000 Picosecond Current Potential -2062.7594 Kcal/mole Current Kinetic 579.1659 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 82 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 4101 -1487.8872 -2045.3625 557.4753 289.81 750.28 4102 -1488.3714 -2053.1157 564.7443 293.59 -273.93 4103 -1490.4036 -2055.4506 565.0470 293.74 148.78 4104 -1485.6743 -2052.5114 566.8371 294.67 1794.64 4105 -1483.5296 -2053.9953 570.4657 296.56 1827.25 4106 -1482.5673 -2049.1417 566.5744 294.54 473.32 4107 -1487.0567 -2062.2047 575.1479 298.99 -531.69 4108 -1485.8988 -2057.5958 571.6970 297.20 413.87 4109 -1485.6465 -2062.7454 577.0989 300.01 1591.94 4110 -1486.1220 -2051.2454 565.1235 293.78 1238.36 4111 -1486.4718 -2042.4085 555.9368 289.01 151.84 4112 -1487.4171 -2039.3333 551.9163 286.92 -87.07 4113 -1488.0897 -2041.5479 553.4582 287.72 1451.72 4114 -1483.6841 -2047.8890 564.2049 293.30 2158.92 4115 -1482.6780 -2042.2430 559.5649 290.89 1275.88 4116 -1485.5237 -2061.3290 575.8053 299.34 13.43 4117 -1485.9264 -2058.7321 572.8057 297.78 409.03 4118 -1485.6162 -2081.2488 595.6326 309.64 1800.43 4119 -1491.1551 -2075.8779 584.7229 303.97 1466.25 4120 -1491.3110 -2070.1335 578.8225 300.90 193.40 4121 -1494.1553 -2075.2401 581.0848 302.08 -476.90 4122 -1493.4483 -2053.1128 559.6645 290.94 1016.20 4123 -1488.2729 -2064.1779 575.9050 299.39 1857.68 4124 -1486.7036 -2047.4866 560.7830 291.53 1124.95 4125 -1488.0325 -2050.6953 562.6628 292.50 -170.56 4126 -1489.5987 -2042.5090 552.9103 287.43 -316.00 4127 -1490.5936 -2045.7955 555.2019 288.62 1453.69 4128 -1492.8910 -2050.2923 557.4013 289.77 1696.91 4129 -1491.6738 -2042.1923 550.5185 286.19 937.78 4130 -1495.1747 -2058.1100 562.9353 292.64 -412.15 4131 -1493.4370 -2036.8614 543.4244 282.50 -38.25 4132 -1493.2557 -2057.6302 564.3744 293.39 1394.76 4133 -1495.0059 -2048.7530 553.7471 287.87 1798.59 4134 -1495.2090 -2059.7760 564.5669 293.49 787.50 4135 -1496.9660 -2067.3555 570.3895 296.52 -649.43 4136 -1498.6852 -2067.3156 568.6303 295.61 213.56 4137 -1502.7651 -2079.5574 576.7924 299.85 1615.57 4138 -1504.4869 -2074.8436 570.3567 296.50 2153.43 4139 -1502.7574 -2082.8948 580.1374 301.59 737.47 4140 -1501.2321 -2067.6722 566.4401 294.47 -451.84 4141 -1499.1944 -2066.8381 567.6438 295.09 564.65 4142 -1497.3018 -2056.8275 559.5258 290.87 2284.60 4143 -1497.0094 -2059.2314 562.2220 292.27 2685.68 4144 -1500.3661 -2063.0432 562.6771 292.51 697.45 4145 -1502.6465 -2047.9725 545.3260 283.49 -254.31 4146 -1499.7780 -2055.5656 555.7875 288.93 1105.78 4147 -1497.8478 -2041.6193 543.7716 282.68 3107.77 4148 -1501.7168 -2055.1329 553.4160 287.70 2937.86 4149 -1501.1659 -2057.6530 556.4870 289.29 640.53 4150 -1498.9577 -2047.6139 548.6561 285.22 -168.71 Instantaneous Values for Frame Saved at 4150 Dynamics Steps Current Time 8.3000 Picosecond Current Potential -2047.6139 Kcal/mole Current Kinetic 548.6561 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 83 Coordinate File cationr.arc 4151 -1496.3479 -2055.8137 559.4658 290.84 1320.55 4152 -1497.9008 -2048.8798 550.9790 286.43 3497.63 4153 -1501.8327 -2069.6957 567.8630 295.21 2656.49 4154 -1498.8761 -2070.0261 571.1500 296.92 -355.57 4155 -1494.6427 -2061.6376 566.9949 294.76 -816.66 4156 -1489.8215 -2064.1506 574.3291 298.57 1492.46 4157 -1492.3648 -2055.7482 563.3834 292.88 3735.74 4158 -1495.0505 -2077.1664 582.1159 302.62 1938.62 4159 -1495.3100 -2062.5690 567.2589 294.89 -1149.50 4160 -1496.9383 -2070.5197 573.5814 298.18 -923.94 4161 -1494.4043 -2063.0196 568.6152 295.60 1866.95 4162 -1496.8700 -2062.5049 565.6349 294.05 3657.57 4163 -1497.7842 -2074.4406 576.6564 299.78 732.36 4164 -1495.0624 -2048.8441 553.7816 287.89 -2142.37 4165 -1492.4532 -2056.2794 563.8262 293.11 -1132.26 4166 -1495.8724 -2034.2296 538.3572 279.87 2606.59 4167 -1495.8037 -2049.5608 553.7571 287.87 3718.53 4168 -1499.9202 -2048.3007 548.3805 285.08 -118.14 4169 -1500.2495 -2045.1375 544.8879 283.26 -2523.99 4170 -1499.6101 -2058.5003 558.8903 290.54 -596.60 4171 -1501.8509 -2048.0889 546.2380 283.96 3508.43 4172 -1506.7596 -2078.2831 571.5235 297.11 3011.71 4173 -1509.8207 -2065.1116 555.2909 288.67 -1201.50 4174 -1509.3228 -2074.7900 565.4672 293.96 -2805.91 4175 -1505.4549 -2063.6101 558.1552 290.16 320.00 4176 -1503.8737 -2055.8324 551.9587 286.94 4142.88 4177 -1503.0289 -2066.7051 563.6761 293.03 2331.18 4178 -1506.6044 -2047.2112 540.6069 281.04 -1719.19 4179 -1506.4869 -2046.8244 540.3376 280.90 -2381.09 4180 -1507.6764 -2040.0038 532.3274 276.73 1350.24 4181 -1503.9412 -2061.3560 557.4148 289.77 3842.71 4182 -1505.1032 -2065.2057 560.1026 291.17 1044.42 4183 -1506.0318 -2073.8526 567.8207 295.18 -2800.37 4184 -1504.6334 -2071.3541 566.7207 294.61 -2669.28 4185 -1506.1912 -2066.5985 560.4073 291.33 1197.90 4186 -1506.9371 -2078.7539 571.8168 297.26 2655.13 4187 -1504.8764 -2067.0470 562.1705 292.25 -175.86 4188 -1507.2704 -2061.6126 554.3422 288.18 -3382.21 4189 -1501.2046 -2042.8518 541.6472 281.58 -1729.88 4190 -1500.3666 -2051.5495 551.1828 286.54 2460.57 4191 -1502.3554 -2047.0878 544.7323 283.18 2873.03 4192 -1506.2010 -2050.7992 544.5982 283.11 -898.73 4193 -1504.4006 -2039.6430 535.2424 278.25 -3239.40 4194 -1506.1407 -2040.1499 534.0092 277.61 -181.96 4195 -1510.5058 -2058.1637 547.6580 284.70 3224.95 4196 -1512.5486 -2041.8405 529.2919 275.15 2410.11 4197 -1512.3754 -2058.5590 546.1836 283.94 -1972.50 4198 -1513.0455 -2033.5133 520.4679 270.57 -2794.24 4199 -1509.7305 -2047.7140 537.9835 279.67 1332.49 4200 -1503.6834 -2051.5411 547.8577 284.81 3742.13 Average Values for the Last 100 Out of 4200 Dynamics Steps Simulation Time 8.4000 Picosecond Total Energy -1497.3690 Kcal/mole (+/- 7.7874) Potential Energy -2057.0056 Kcal/mole (+/- 11.6236) Kinetic Energy 559.6366 Kcal/mole (+/- 13.1232) Temperature 290.93 Kelvin (+/- 6.82) Pressure 731.01 Atmosphere (+/- 1771.27) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4200 Dynamics Steps Current Time 8.4000 Picosecond Current Potential -2051.5411 Kcal/mole Current Kinetic 547.8577 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 84 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 4201 -1504.8860 -2054.1694 549.2834 285.55 1116.01 4202 -1501.2514 -2050.9948 549.7434 285.79 -3290.32 4203 -1499.6008 -2042.8822 543.2814 282.43 -2151.25 4204 -1494.2227 -2068.2611 574.0384 298.42 2295.32 4205 -1488.7839 -2054.5120 565.7281 294.10 3655.28 4206 -1491.5536 -2071.0750 579.5215 301.27 -201.46 4207 -1488.6130 -2054.9202 566.3072 294.40 -3368.39 4208 -1483.7347 -2053.4830 569.7483 296.19 -589.95 4209 -1482.1069 -2053.5552 571.4484 297.07 3366.77 4210 -1484.9834 -2039.8555 554.8721 288.45 3276.90 4211 -1483.4233 -2046.3710 562.9477 292.65 -1214.91 4212 -1482.9206 -2022.7819 539.8613 280.65 -2602.64 4213 -1480.6402 -2037.3868 556.7466 289.43 721.16 4214 -1476.5019 -2021.0908 544.5888 283.11 3978.30 4215 -1478.5489 -2028.8864 550.3375 286.10 2663.87 4216 -1475.5508 -2016.0058 540.4550 280.96 -1571.59 4217 -1476.7487 -2020.9596 544.2109 282.91 -1590.89 4218 -1479.8544 -2041.6391 561.7847 292.05 1763.48 4219 -1476.1050 -2022.9497 546.8447 284.28 4162.22 4220 -1480.5088 -2040.9948 560.4860 291.37 1111.50 4221 -1481.1900 -2018.2557 537.0657 279.20 -2186.85 4222 -1480.3790 -2048.9635 568.5845 295.58 -973.56 4223 -1479.1840 -2043.7771 564.5931 293.51 2475.27 4224 -1481.1410 -2050.5253 569.3843 296.00 3541.29 4225 -1484.5698 -2047.5066 562.9368 292.65 -424.76 4226 -1485.2328 -2029.4196 544.1868 282.90 -2372.25 4227 -1487.3404 -2067.2753 579.9349 301.48 -292.73 4228 -1484.1957 -2051.6018 567.4061 294.97 2975.37 4229 -1490.5917 -2060.7324 570.1408 296.39 1920.63 4230 -1489.4144 -2035.4511 546.0367 283.86 -2006.04 4231 -1486.2749 -2040.1179 553.8430 287.92 -2472.47 4232 -1483.3234 -2055.9385 572.6150 297.68 443.24 4233 -1483.5589 -2051.3798 567.8209 295.18 3147.78 4234 -1483.4671 -2055.0285 571.5613 297.13 479.15 4235 -1488.5037 -2038.7070 550.2033 286.03 -2869.26 4236 -1486.9717 -2062.0299 575.0583 298.95 -1959.07 4237 -1490.0220 -2058.2879 568.2659 295.42 1773.44 4238 -1488.3109 -2072.5201 584.2093 303.70 2849.80 4239 -1491.3624 -2053.0654 561.7029 292.00 -959.15 4240 -1490.2588 -2040.1834 549.9246 285.88 -3449.50 4241 -1488.9073 -2057.3483 568.4410 295.51 -1077.12 4242 -1485.7113 -2051.6894 565.9781 294.23 3220.54 4243 -1486.4747 -2052.8481 566.3734 294.43 2495.15 4244 -1484.7243 -2037.8078 553.0835 287.52 -1914.99 4245 -1487.1138 -2044.0136 556.8998 289.51 -3458.09 4246 -1484.9578 -2045.2275 560.2697 291.26 570.55 4247 -1487.4478 -2057.1400 569.6922 296.16 3817.90 4248 -1490.1083 -2037.6812 547.5728 284.66 691.71 4249 -1490.6730 -2040.8638 550.1908 286.02 -3783.11 4250 -1486.6842 -2044.1443 557.4601 289.80 -3106.84 Instantaneous Values for Frame Saved at 4250 Dynamics Steps Current Time 8.5000 Picosecond Current Potential -2044.1443 Kcal/mole Current Kinetic 557.4601 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 85 Coordinate File cationr.arc 4251 -1485.9192 -2043.6994 557.7803 289.96 1931.63 4252 -1485.6853 -2055.9888 570.3035 296.48 3334.27 4253 -1487.8507 -2044.5034 556.6527 289.38 -777.21 4254 -1491.8645 -2054.3525 562.4880 292.41 -4422.75 4255 -1487.2000 -2051.2764 564.0764 293.24 -1779.31 4256 -1490.6379 -2057.5457 566.9077 294.71 2889.33 4257 -1493.3406 -2037.3222 543.9815 282.79 2299.52 4258 -1498.2664 -2035.4797 537.2133 279.27 -2333.32 4259 -1499.6347 -2038.5870 538.9523 280.18 -4587.34 4260 -1497.6365 -2032.4889 534.8524 278.05 -710.96 4261 -1495.9195 -2047.1302 551.2106 286.55 3072.28 4262 -1498.2460 -2029.2295 530.9836 276.03 1526.04 4263 -1500.0490 -2050.9746 550.9255 286.40 -3407.83 4264 -1500.8126 -2050.4294 549.6168 285.72 -4628.68 4265 -1499.7485 -2064.9002 565.1517 293.80 -79.09 4266 -1498.3301 -2057.9105 559.5804 290.90 2822.00 4267 -1502.8659 -2053.1521 550.2862 286.07 133.86 4268 -1502.1790 -2063.1970 561.0180 291.65 -5067.52 4269 -1493.7020 -2043.3238 549.6218 285.72 -4303.13 4270 -1491.3085 -2053.9552 562.6466 292.49 647.29 4271 -1489.0349 -2022.1305 533.0956 277.13 2844.97 4272 -1488.3793 -2039.6383 551.2590 286.57 -799.71 4273 -1485.8734 -2031.5748 545.7014 283.69 -5224.70 4274 -1489.1389 -2035.8972 546.7583 284.23 -3081.61 4275 -1487.1490 -2045.4467 558.2977 290.23 1563.19 4276 -1485.8667 -2022.6975 536.8308 279.07 2687.68 4277 -1490.7347 -2049.6567 558.9220 290.56 -1996.56 4278 -1491.0819 -2052.7857 561.7038 292.00 -5100.97 4279 -1494.0727 -2067.6509 573.5782 298.18 -2266.80 4280 -1492.8088 -2047.8526 555.0438 288.54 2111.93 4281 -1494.3695 -2042.3452 547.9757 284.87 2073.45 4282 -1491.7515 -2043.6499 551.8984 286.91 -2397.99 4283 -1489.6433 -2039.1746 549.5314 285.68 -3814.48 4284 -1489.8685 -2044.7916 554.9231 288.48 -509.79 4285 -1491.6420 -2028.9201 537.2782 279.31 2976.81 4286 -1492.8232 -2028.0982 535.2750 278.27 1725.32 4287 -1493.5779 -2041.3666 547.7887 284.77 -2273.57 4288 -1493.4585 -2061.9593 568.5008 295.54 -2955.11 4289 -1494.4330 -2061.7614 567.3284 294.93 612.16 4290 -1495.9583 -2060.1195 564.1611 293.28 2861.67 4291 -1497.1534 -2050.5354 553.3820 287.68 743.33 4292 -1498.9579 -2066.4407 567.4829 295.01 -2579.20 4293 -1496.1553 -2055.4897 559.3344 290.77 -2010.38 4294 -1489.4054 -2047.2073 557.8019 289.98 1708.18 4295 -1494.1057 -2034.8991 540.7934 281.13 2756.27 4296 -1494.7996 -2024.3595 529.5599 275.29 615.46 4297 -1497.5443 -2049.1856 551.6413 286.77 -1912.00 4298 -1497.3033 -2042.0819 544.7786 283.21 -521.06 4299 -1494.3529 -2055.8906 561.5378 291.92 2130.31 4300 -1493.5115 -2034.7202 541.2087 281.35 2279.46 Average Values for the Last 100 Out of 4300 Dynamics Steps Simulation Time 8.6000 Picosecond Total Energy -1489.7479 Kcal/mole (+/- 6.4903) Potential Energy -2045.8608 Kcal/mole (+/- 12.5774) Kinetic Energy 556.1129 Kcal/mole (+/- 11.9786) Temperature 289.10 Kelvin (+/- 6.23) Pressure -125.69 Atmosphere (+/- 2577.00) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4300 Dynamics Steps Current Time 8.6000 Picosecond Current Potential -2034.7202 Kcal/mole Current Kinetic 541.2087 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 86 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 4301 -1491.1978 -2049.3042 558.1064 290.13 241.90 4302 -1485.0391 -2050.2157 565.1765 293.81 -1843.88 4303 -1483.4298 -2037.0946 553.6648 287.83 -120.23 4304 -1479.7777 -2053.4883 573.7106 298.25 2053.43 4305 -1481.7538 -2021.5985 539.8447 280.64 2300.87 4306 -1485.2942 -2056.7622 571.4680 297.08 -19.20 4307 -1480.1242 -2038.2617 558.1376 290.15 -1679.70 4308 -1480.2039 -2048.4776 568.2737 295.42 390.52 4309 -1481.7600 -2055.1935 573.4335 298.10 2229.31 4310 -1485.3103 -2036.1967 550.8865 286.38 2321.21 4311 -1489.1640 -2068.7306 579.5666 301.29 -835.77 4312 -1492.0264 -2038.6075 546.5811 284.14 -1711.40 4313 -1494.1089 -2064.4406 570.3317 296.49 679.14 4314 -1492.2489 -2046.8711 554.6222 288.32 2733.22 4315 -1492.2840 -2050.9079 558.6239 290.40 1991.95 4316 -1491.3865 -2060.1206 568.7341 295.66 -1742.77 4317 -1489.7625 -2051.9533 562.1908 292.26 -1583.38 4318 -1493.7790 -2076.3677 582.5887 302.86 940.89 4319 -1493.5937 -2052.0290 558.4353 290.31 2695.07 4320 -1495.5088 -2080.5869 585.0781 304.16 508.78 4321 -1496.9693 -2059.3912 562.4220 292.38 -2771.24 4322 -1497.2653 -2067.1071 569.8418 296.24 -1778.17 4323 -1493.1010 -2074.9434 581.8424 302.47 885.47 4324 -1493.2457 -2058.9333 565.6876 294.08 2049.65 4325 -1498.9188 -2081.9881 583.0693 303.11 -975.18 4326 -1497.6040 -2061.3094 563.7054 293.05 -3249.20 4327 -1498.0305 -2080.2230 582.1924 302.66 -1866.66 4328 -1494.6357 -2068.6822 574.0465 298.42 744.80 4329 -1496.1095 -2069.1532 573.0438 297.90 1127.83 4330 -1497.7351 -2069.9883 572.2531 297.49 -1828.31 4331 -1496.4806 -2062.5532 566.0726 294.28 -3267.20 4332 -1497.2457 -2065.7896 568.5439 295.56 -1494.66 4333 -1494.1920 -2056.3511 562.1591 292.24 1387.84 4334 -1495.8484 -2053.9148 558.0664 290.11 1030.00 4335 -1496.1156 -2053.7327 557.6171 289.88 -1747.50 4336 -1493.9358 -2057.6521 563.7163 293.05 -2443.68 4337 -1494.1176 -2057.5732 563.4556 292.92 -24.35 4338 -1491.6089 -2062.3931 570.7842 296.72 2053.06 4339 -1492.3851 -2055.7274 563.3423 292.86 971.79 4340 -1497.8230 -2069.8264 572.0034 297.36 -1909.60 4341 -1495.4933 -2067.1870 571.6937 297.20 -2076.44 4342 -1493.8900 -2068.0234 574.1334 298.47 909.98 4343 -1497.0652 -2057.4727 560.4076 291.33 2163.22 4344 -1500.7139 -2051.8759 551.1621 286.52 265.54 4345 -1500.2140 -2057.1901 556.9761 289.55 -2261.93 4346 -1497.4467 -2042.9667 545.5200 283.59 -1006.79 4347 -1491.8352 -2060.8490 569.0137 295.80 1721.38 4348 -1493.9238 -2044.4843 550.5605 286.21 1818.92 4349 -1492.9628 -2062.1264 569.1636 295.88 -677.91 4350 -1498.1787 -2065.9829 567.8042 295.18 -2503.27 Instantaneous Values for Frame Saved at 4350 Dynamics Steps Current Time 8.7000 Picosecond Current Potential -2065.9829 Kcal/mole Current Kinetic 567.8042 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 87 Coordinate File cationr.arc 4351 -1501.1746 -2070.9630 569.7884 296.21 -542.14 4352 -1500.7111 -2081.4277 580.7165 301.89 1400.06 4353 -1503.2835 -2065.4875 562.2040 292.26 1301.85 4354 -1503.0995 -2083.4078 580.3084 301.68 -1368.33 4355 -1508.6635 -2065.0390 556.3755 289.23 -1996.79 4356 -1506.7704 -2088.5409 581.7705 302.44 -2.48 4357 -1503.8093 -2063.7761 559.9668 291.10 1579.53 4358 -1505.1011 -2075.4146 570.3135 296.48 1182.78 4359 -1507.5345 -2067.3291 559.7946 291.01 -1104.73 4360 -1502.5675 -2069.3516 566.7840 294.65 -892.31 4361 -1504.2088 -2088.3560 584.1472 303.67 706.53 4362 -1502.4268 -2064.2328 561.8060 292.06 2427.82 4363 -1505.5367 -2079.3483 573.8116 298.30 1014.39 4364 -1503.3344 -2054.5329 551.1985 286.54 -511.91 4365 -1503.6721 -2076.9036 573.2315 298.00 129.59 4366 -1499.3658 -2061.5511 562.1853 292.25 1931.72 4367 -1502.1035 -2065.1322 563.0287 292.69 2862.34 4368 -1503.4448 -2057.6558 554.2110 288.11 668.08 4369 -1502.3535 -2043.4864 541.1328 281.31 49.62 4370 -1500.4551 -2074.3864 573.9313 298.36 1227.68 4371 -1497.6595 -2047.4991 549.8396 285.84 3146.50 4372 -1499.9516 -2060.8253 560.8737 291.57 2541.54 4373 -1497.9302 -2042.7519 544.8217 283.23 343.00 4374 -1499.1485 -2058.9079 559.7594 290.99 381.35 4375 -1500.3227 -2064.1218 563.7992 293.09 1908.14 4376 -1503.4938 -2056.6681 553.1743 287.57 3171.96 4377 -1502.8626 -2068.9920 566.1294 294.31 1134.70 4378 -1506.5764 -2057.2713 550.6949 286.28 -503.02 4379 -1507.5328 -2088.4469 580.9142 301.99 149.39 4380 -1506.1763 -2081.1091 574.9328 298.88 2002.51 4381 -1506.3933 -2089.4072 583.0140 303.08 1921.58 4382 -1509.6121 -2073.6540 564.0419 293.22 -457.01 4383 -1509.7846 -2083.8282 574.0437 298.42 -932.30 4384 -1510.3170 -2090.5655 580.2485 301.65 401.62 4385 -1510.2235 -2087.2438 577.0203 299.97 1952.96 4386 -1509.4612 -2084.9121 575.4509 299.15 530.50 4387 -1506.9499 -2062.4771 555.5272 288.79 -854.59 4388 -1508.3358 -2090.3616 582.0258 302.57 -631.65 4389 -1502.4411 -2070.4753 568.0342 295.30 1064.25 4390 -1502.7114 -2089.6914 586.9800 305.14 1385.89 4391 -1501.3879 -2062.4455 561.0576 291.67 -398.17 4392 -1499.2158 -2057.9099 558.6940 290.44 -580.26 4393 -1489.1996 -2069.1907 579.9911 301.51 196.43 4394 -1490.4854 -2049.8663 559.3809 290.80 1502.83 4395 -1491.4797 -2066.2658 574.7860 298.81 483.52 4396 -1491.9308 -2030.7783 538.8475 280.12 -508.89 4397 -1490.2614 -2058.8864 568.6250 295.60 -256.04 4398 -1491.7823 -2047.6257 555.8435 288.96 373.57 4399 -1492.3090 -2064.1785 571.8695 297.29 1185.84 4400 -1495.3039 -2058.5464 563.2425 292.80 -92.81 Average Values for the Last 100 Out of 4400 Dynamics Steps Simulation Time 8.8000 Picosecond Total Energy -1497.3370 Kcal/mole (+/- 7.2343) Potential Energy -2063.1383 Kcal/mole (+/- 14.1076) Kinetic Energy 565.8012 Kcal/mole (+/- 10.9123) Temperature 294.13 Kelvin (+/- 5.67) Pressure 254.24 Atmosphere (+/- 1547.19) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4400 Dynamics Steps Current Time 8.8000 Picosecond Current Potential -2058.5464 Kcal/mole Current Kinetic 563.2425 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 88 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 4401 -1494.4973 -2037.7273 543.2300 282.40 -209.92 4402 -1490.2029 -2066.8599 576.6569 299.78 -261.21 4403 -1485.7555 -2034.0011 548.2456 285.01 1013.20 4404 -1489.1568 -2069.1699 580.0131 301.52 1281.64 4405 -1486.2779 -2032.8701 546.5922 284.15 353.45 4406 -1484.2508 -2042.2550 558.0042 290.08 108.52 4407 -1482.4311 -2039.2376 556.8066 289.46 -76.04 4408 -1480.2840 -2040.9253 560.6413 291.45 1617.00 4409 -1479.0385 -2065.7145 586.6760 304.99 1307.80 4410 -1470.8069 -2035.4226 564.6158 293.52 514.29 4411 -1470.0703 -2065.4121 595.3418 309.49 -498.81 4412 -1467.3976 -2034.1816 566.7840 294.65 250.95 4413 -1467.8244 -2070.5050 602.6806 313.31 1694.78 4414 -1467.1336 -2056.8609 589.7273 306.57 1067.53 4415 -1467.2795 -2049.6999 582.4204 302.77 288.80 4416 -1468.9691 -2061.6443 592.6751 308.11 -944.45 4417 -1462.7116 -2037.9990 575.2874 299.07 290.76 4418 -1460.6489 -2064.2925 603.6436 313.81 1271.29 4419 -1463.9518 -2040.7983 576.8465 299.88 956.79 4420 -1463.6011 -2058.7957 595.1946 309.41 -96.43 4421 -1460.6730 -2044.6369 583.9638 303.58 -634.71 4422 -1462.5304 -2044.6966 582.1662 302.64 818.94 4423 -1460.6274 -2052.9140 592.2866 307.90 1119.21 4424 -1460.4687 -2032.1578 571.6892 297.20 1036.17 4425 -1463.1351 -2052.4828 589.3477 306.38 -3.73 4426 -1467.1479 -2028.9108 561.7629 292.04 -84.06 4427 -1467.1372 -2045.6771 578.5400 300.76 903.16 4428 -1468.9666 -2031.5059 562.5394 292.44 1112.47 4429 -1466.5458 -2030.4457 563.8998 293.15 1063.39 4430 -1471.8547 -2041.1659 569.3112 295.96 21.26 4431 -1472.0104 -2027.3797 555.3694 288.71 267.74 4432 -1470.2537 -2038.5689 568.3152 295.44 555.72 4433 -1467.1633 -2018.2435 551.0802 286.48 1024.43 4434 -1462.3825 -2033.2069 570.8244 296.75 871.34 4435 -1467.3450 -2021.6614 554.3163 288.16 4.60 4436 -1468.2054 -2030.7969 562.5915 292.47 -91.36 4437 -1463.5721 -2030.0251 566.4529 294.47 103.94 4438 -1464.9501 -2020.8634 555.9133 288.99 796.85 4439 -1465.1799 -2027.4277 562.2477 292.29 580.14 4440 -1464.8284 -2019.3840 554.5556 288.29 240.55 4441 -1465.6378 -2031.7204 566.0827 294.28 -148.47 4442 -1467.3268 -2018.7307 551.4039 286.65 198.80 4443 -1466.6025 -2026.9141 560.3116 291.28 1106.64 4444 -1470.9568 -2015.3602 544.4034 283.01 1026.43 4445 -1473.9398 -2025.0670 551.1272 286.51 489.75 4446 -1473.1635 -2025.7688 552.6053 287.27 -125.07 4447 -1474.3294 -2020.3293 545.9999 283.84 392.98 4448 -1471.6186 -2028.8629 557.2443 289.69 563.63 4449 -1471.2222 -2014.2232 543.0011 282.28 1059.56 4450 -1470.6039 -2038.7768 568.1729 295.37 456.78 Instantaneous Values for Frame Saved at 4450 Dynamics Steps Current Time 8.9000 Picosecond Current Potential -2038.7768 Kcal/mole Current Kinetic 568.1729 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 89 Coordinate File cationr.arc 4451 -1469.0928 -2018.8620 549.7692 285.80 -293.01 4452 -1469.7425 -2040.0580 570.3155 296.48 -225.59 4453 -1463.9924 -2028.6757 564.6833 293.55 336.71 4454 -1463.1507 -2037.9884 574.8376 298.83 1213.87 4455 -1459.9733 -2049.5471 589.5737 306.49 -20.18 4456 -1455.6451 -2035.1860 579.5408 301.28 -718.08 4457 -1453.7695 -2058.7336 604.9641 314.49 -904.76 4458 -1453.6688 -2032.2004 578.5316 300.75 418.21 4459 -1451.0560 -2062.2916 611.2355 317.75 947.23 4460 -1448.7420 -2039.5495 590.8075 307.13 -462.62 4461 -1451.1186 -2036.6058 585.4872 304.37 -963.70 4462 -1447.5069 -2036.7688 589.2619 306.33 -534.84 4463 -1448.2022 -2007.9659 559.7638 291.00 1500.92 4464 -1445.7564 -2031.2526 585.4961 304.37 1232.65 4465 -1444.2652 -1998.7130 554.4478 288.23 176.64 4466 -1443.1988 -2022.0907 578.8918 300.94 -260.31 4467 -1440.4500 -1999.6503 559.2003 290.70 484.07 4468 -1437.8610 -2006.2987 568.4377 295.51 2238.53 4469 -1438.4949 -2014.3741 575.8792 299.37 1080.67 4470 -1440.4592 -1999.6859 559.2268 290.72 211.26 4471 -1441.4554 -2034.2836 592.8282 308.18 -258.04 4472 -1441.8930 -1994.1706 552.2777 287.10 1189.65 4473 -1439.5611 -2028.7561 589.1951 306.30 2062.43 4474 -1440.7088 -2010.2107 569.5018 296.06 708.18 4475 -1440.8893 -2021.6336 580.7442 301.90 15.30 4476 -1441.2553 -2026.3621 585.1069 304.17 -368.50 4477 -1439.0225 -2002.7186 563.6961 293.04 1398.02 4478 -1441.8999 -2025.1535 583.2535 303.21 1443.00 4479 -1443.8086 -1996.4318 552.6232 287.28 929.37 4480 -1442.0893 -2029.8950 587.8057 305.57 64.60 4481 -1440.0216 -2005.6499 565.6282 294.04 190.16 4482 -1436.8767 -2019.0070 582.1304 302.62 1498.35 4483 -1438.0870 -2014.1158 576.0288 299.45 1488.00 4484 -1439.3459 -2034.3991 595.0532 309.34 1298.51 4485 -1444.8048 -2046.9904 602.1856 313.05 -97.69 4486 -1448.0290 -2035.2286 587.1996 305.26 8.98 4487 -1446.4594 -2056.0070 609.5476 316.88 786.30 4488 -1445.2245 -2027.6491 582.4246 302.78 2155.51 4489 -1450.5736 -2049.5092 598.9356 311.36 1297.62 4490 -1450.3415 -2016.7819 566.4404 294.47 -359.72 4491 -1449.7274 -2028.1870 578.4596 300.72 -110.85 4492 -1451.5607 -2006.8188 555.2580 288.65 1349.68 4493 -1455.9732 -2010.1693 554.1961 288.10 2770.70 4494 -1457.7263 -2020.5316 562.8053 292.58 1104.43 4495 -1455.5009 -2003.7606 548.2597 285.02 -9.77 4496 -1455.2364 -2031.4331 576.1967 299.54 -9.36 4497 -1450.1472 -2006.1590 556.0118 289.05 1925.20 4498 -1454.4155 -2037.0313 582.6158 302.88 2737.29 4499 -1453.2524 -2030.2176 576.9653 299.94 845.06 4500 -1453.5034 -2035.8241 582.3207 302.72 -258.91 Average Values for the Last 100 Out of 4500 Dynamics Steps Simulation Time 9.0000 Picosecond Total Energy -1459.3821 Kcal/mole (+/- 13.7469) Potential Energy -2031.6386 Kcal/mole (+/- 17.3899) Kinetic Energy 572.2566 Kcal/mole (+/- 16.5715) Temperature 297.49 Kelvin (+/- 8.61) Pressure 559.08 Atmosphere (+/- 784.56) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4500 Dynamics Steps Current Time 9.0000 Picosecond Current Potential -2035.8241 Kcal/mole Current Kinetic 582.3207 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 90 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 4501 -1458.0179 -2045.5164 587.4985 305.41 6.02 4502 -1458.2453 -2022.6219 564.3766 293.39 2223.24 4503 -1457.7828 -2045.1349 587.3520 305.34 2220.15 4504 -1460.4463 -2025.0318 564.5856 293.50 696.78 4505 -1463.9893 -2045.6012 581.6119 302.35 -419.32 4506 -1463.2963 -2025.6938 562.3975 292.37 112.47 4507 -1467.4378 -2025.9925 558.5547 290.37 2264.70 4508 -1472.2165 -2039.5200 567.3035 294.92 1946.28 4509 -1471.1056 -2032.2958 561.1903 291.74 462.23 4510 -1469.3561 -2055.2202 585.8642 304.56 -1047.29 4511 -1464.3688 -2028.1449 563.7761 293.08 79.88 4512 -1461.8649 -2041.2338 579.3690 301.19 2119.03 4513 -1459.5826 -2031.0871 571.5045 297.10 1926.18 4514 -1462.1828 -2043.7902 581.6073 302.35 184.67 4515 -1459.7203 -2043.2231 583.5028 303.34 -1360.17 4516 -1462.4996 -2025.0015 562.5019 292.42 459.33 4517 -1458.9610 -2041.1318 582.1708 302.64 2267.37 4518 -1458.6776 -2032.4417 573.7640 298.27 1732.75 4519 -1463.3779 -2062.7192 599.3413 311.57 -596.34 4520 -1464.6324 -2048.1881 583.5558 303.36 -1361.93 4521 -1467.6964 -2047.4739 579.7776 301.40 576.25 4522 -1468.7634 -2041.8852 573.1217 297.94 1923.79 4523 -1473.1035 -2039.8111 566.7076 294.61 1352.25 4524 -1482.0393 -2048.2776 566.2383 294.36 -877.48 4525 -1482.2865 -2031.8725 549.5860 285.70 -783.25 4526 -1482.3342 -2036.9062 554.5720 288.30 1045.42 4527 -1478.7244 -2027.0330 548.3086 285.04 2257.44 4528 -1478.5456 -2052.5696 574.0240 298.41 922.92 4529 -1474.8530 -2049.8837 575.0307 298.93 -1473.12 4530 -1475.2519 -2056.5725 581.3206 302.20 -1420.64 4531 -1471.2815 -2055.0337 583.7522 303.47 371.95 4532 -1471.5620 -2050.4980 578.9360 300.96 1749.30 4533 -1472.4407 -2061.1543 588.7137 306.05 -52.46 4534 -1472.7874 -2039.2505 566.4632 294.48 -2067.42 4535 -1474.9641 -2045.4309 570.4668 296.56 -1636.03 4536 -1476.1780 -2030.7164 554.5384 288.28 698.08 4537 -1473.4271 -2043.4939 570.0668 296.35 1703.11 4538 -1473.3089 -2035.2491 561.9402 292.13 -303.74 4539 -1473.7249 -2031.2697 557.5449 289.84 -1892.50 4540 -1470.9286 -2033.4445 562.5159 292.43 -1323.06 4541 -1471.3234 -2023.4953 552.1719 287.05 1336.47 4542 -1471.5956 -2046.7762 575.1806 299.01 1416.74 4543 -1468.2274 -2027.9175 559.6901 290.96 -727.30 4544 -1471.9652 -2037.0726 565.1074 293.77 -2342.94 4545 -1471.0160 -2020.5127 549.4967 285.66 -1377.20 4546 -1469.6824 -2040.3056 570.6232 296.64 1237.19 4547 -1473.8771 -2051.9576 578.0805 300.52 712.69 4548 -1468.7344 -2035.9421 567.2077 294.87 -1551.33 4549 -1465.9643 -2052.5681 586.6038 304.95 -3215.96 4550 -1460.1864 -2029.0293 568.8429 295.72 -1269.88 Instantaneous Values for Frame Saved at 4550 Dynamics Steps Current Time 9.1000 Picosecond Current Potential -2029.0293 Kcal/mole Current Kinetic 568.8429 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 91 Coordinate File cationr.arc 4551 -1461.8221 -2048.7289 586.9068 305.11 990.75 4552 -1461.9133 -2043.1087 581.1954 302.14 105.93 4553 -1467.2008 -2039.2467 572.0459 297.38 -2390.64 4554 -1464.9598 -2026.6205 561.6607 291.98 -3111.15 4555 -1463.9386 -2015.7312 551.7926 286.85 -157.07 4556 -1463.0496 -2037.4687 574.4192 298.61 1372.45 4557 -1461.2069 -2023.8098 562.6028 292.47 -374.40 4558 -1460.1729 -2041.4983 581.3254 302.20 -2989.24 4559 -1460.2852 -2023.7894 563.5042 292.94 -2886.52 4560 -1459.2802 -2036.2473 576.9672 299.94 82.64 4561 -1457.1272 -2040.5549 583.4277 303.30 947.53 4562 -1458.6945 -2029.9929 571.2984 296.99 -693.33 4563 -1459.5729 -2044.4076 584.8347 304.03 -3461.62 4564 -1459.0897 -2010.3797 551.2900 286.59 -2537.25 4565 -1457.9798 -2030.8931 572.9133 297.83 607.69 4566 -1459.3008 -2013.0379 553.7370 287.86 1557.26 4567 -1462.5161 -2025.8082 563.2921 292.83 -604.30 4568 -1465.2841 -2022.2917 557.0076 289.56 -3569.71 4569 -1462.0474 -2009.6349 547.5876 284.67 -1788.89 4570 -1459.2179 -2032.4454 573.2275 298.00 1252.30 4571 -1460.7977 -2012.3849 551.5872 286.75 2456.82 4572 -1461.2218 -2045.4254 584.2036 303.70 -822.15 4573 -1460.3130 -2018.6573 558.3443 290.26 -3661.41 4574 -1455.9538 -2029.9252 573.9714 298.38 -1113.92 4575 -1456.8345 -2028.3475 571.5130 297.10 2290.41 4576 -1458.0477 -2018.9575 560.9098 291.59 2824.95 4577 -1459.9376 -2037.8433 577.9057 300.43 -1663.01 4578 -1457.4187 -1996.6926 539.2738 280.34 -3571.01 4579 -1458.9201 -2021.1015 562.1814 292.25 -408.68 4580 -1456.7264 -2003.8115 547.0851 284.40 3410.63 4581 -1456.8578 -2017.4401 560.5823 291.42 2734.73 4582 -1460.3810 -2016.2898 555.9088 288.99 -2469.13 4583 -1453.7107 -2000.0024 546.2917 283.99 -2996.35 4584 -1452.7436 -2025.8752 573.1316 297.95 1037.93 4585 -1450.7365 -2007.5147 556.7782 289.44 4151.15 4586 -1451.8562 -2036.2331 584.3768 303.79 1145.21 4587 -1458.0410 -2027.2278 569.1869 295.89 -3795.49 4588 -1454.2909 -2024.7856 570.4947 296.57 -2850.08 4589 -1449.3885 -2034.1224 584.7339 303.98 1735.71 4590 -1443.9566 -2020.3815 576.4249 299.66 4105.69 4591 -1445.1808 -2038.2035 593.0227 308.29 -213.15 4592 -1446.7543 -2016.9721 570.2178 296.43 -4144.98 4593 -1438.0407 -2032.9462 594.9055 309.26 -1780.13 4594 -1433.2618 -2025.4539 592.1921 307.85 2978.06 4595 -1434.5829 -2028.2322 593.6493 308.61 3649.36 4596 -1438.6233 -2034.5443 595.9210 309.79 -1601.89 4597 -1439.0871 -2015.9300 576.8429 299.87 -4082.19 4598 -1437.1279 -2026.3677 589.2398 306.32 -800.22 4599 -1441.0810 -2009.3554 568.2744 295.42 3352.93 4600 -1440.6071 -2019.0247 578.4176 300.69 2518.36 Average Values for the Last 100 Out of 4600 Dynamics Steps Simulation Time 9.2000 Picosecond Total Energy -1461.8168 Kcal/mole (+/- 10.5452) Potential Energy -2032.4874 Kcal/mole (+/- 13.4391) Kinetic Energy 570.6706 Kcal/mole (+/- 13.0026) Temperature 296.67 Kelvin (+/- 6.76) Pressure -63.24 Atmosphere (+/- 2023.03) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4600 Dynamics Steps Current Time 9.2000 Picosecond Current Potential -2019.0247 Kcal/mole Current Kinetic 578.4176 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 92 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 4601 -1442.3738 -2007.1351 564.7613 293.59 -2356.59 4602 -1443.0565 -2005.1517 562.0951 292.21 -3336.68 4603 -1439.8398 -2021.4068 581.5670 302.33 471.97 4604 -1431.2798 -2011.3138 580.0340 301.53 3752.50 4605 -1431.4137 -2019.7388 588.3251 305.84 1056.63 4606 -1431.8892 -2006.4549 574.5657 298.69 -3519.83 4607 -1431.9666 -2000.0375 568.0709 295.31 -3158.84 4608 -1426.4711 -2002.2485 575.7774 299.32 1534.64 4609 -1432.3252 -1997.1442 564.8191 293.62 4113.45 4610 -1429.3506 -2000.6519 571.3013 296.99 419.45 4611 -1425.5480 -1989.2836 563.7357 293.06 -3716.80 4612 -1422.2232 -2006.2172 583.9939 303.59 -1922.77 4613 -1419.1194 -2018.3189 599.1995 311.50 2772.03 4614 -1418.2257 -2022.6795 604.4538 314.23 3602.10 4615 -1420.3569 -2031.2523 610.8954 317.58 -1458.90 4616 -1420.2157 -2018.6071 598.3914 311.08 -4392.74 4617 -1418.5495 -2035.8248 617.2752 320.89 -1088.09 4618 -1418.5443 -2016.5082 597.9639 310.85 3464.08 4619 -1420.6699 -2016.3206 595.6507 309.65 2593.86 4620 -1417.8157 -2005.6761 587.8605 305.60 -2699.88 4621 -1412.0907 -1991.8524 579.7617 301.39 -3526.58 4622 -1408.3118 -2014.4525 606.1407 315.11 929.54 4623 -1405.6726 -2000.6503 594.9777 309.30 4238.98 4624 -1411.4594 -2006.2737 594.8143 309.22 1343.15 4625 -1412.6950 -2007.6331 594.9381 309.28 -3200.90 4626 -1413.1010 -2023.7089 610.6078 317.43 -2265.48 4627 -1416.1768 -2034.6881 618.5113 321.54 2022.08 4628 -1416.6692 -2022.9039 606.2348 315.15 3715.35 4629 -1416.8337 -2023.5176 606.6840 315.39 -140.67 4630 -1417.6611 -2008.8159 591.1547 307.31 -3295.88 4631 -1416.9718 -2028.5918 611.6200 317.95 -839.14 4632 -1415.5079 -2030.7376 615.2297 319.83 3057.00 4633 -1415.5387 -2017.1682 601.6295 312.76 2903.08 4634 -1417.8037 -2009.1611 591.3574 307.42 -1211.66 4635 -1415.1974 -1998.4457 583.2484 303.20 -2238.94 4636 -1411.3932 -2018.0577 606.6645 315.38 1032.09 4637 -1414.1863 -2004.7491 590.5628 307.01 3469.32 4638 -1413.8087 -2004.1896 590.3809 306.91 1452.35 4639 -1416.8403 -2006.3181 589.4777 306.44 -2360.47 4640 -1418.3805 -2008.7845 590.4040 306.92 -1623.42 4641 -1416.4047 -2040.6410 624.2363 324.51 1708.53 4642 -1415.2748 -2030.7634 615.4886 319.96 2733.00 4643 -1420.3635 -2042.7785 622.4150 323.57 -399.44 4644 -1420.2941 -2026.6804 606.3863 315.23 -2967.94 4645 -1418.6851 -2032.5685 613.8834 319.13 -665.93 4646 -1419.4504 -2042.2555 622.8051 323.77 2313.73 4647 -1414.5043 -2020.7056 606.2012 315.14 2188.56 4648 -1414.0041 -2021.8635 607.8594 316.00 -1291.19 4649 -1414.9529 -2007.9797 593.0268 308.29 -2567.67 4650 -1415.4246 -2021.2979 605.8734 314.97 413.03 Instantaneous Values for Frame Saved at 4650 Dynamics Steps Current Time 9.3000 Picosecond Current Potential -2021.2979 Kcal/mole Current Kinetic 605.8734 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 93 Coordinate File cationr.arc 4651 -1416.4622 -2025.3105 608.8483 316.51 2773.80 4652 -1414.9221 -2023.9220 608.9999 316.59 1318.03 4653 -1414.2038 -2027.5432 613.3394 318.85 -2233.17 4654 -1417.9020 -2013.1483 595.2463 309.44 -2013.12 4655 -1418.2731 -2031.6090 613.3359 318.85 1485.62 4656 -1419.4977 -2025.6813 606.1836 315.13 2981.44 4657 -1420.3885 -2018.5294 598.1409 310.95 386.26 4658 -1419.6246 -2009.8303 590.2056 306.82 -2923.49 4659 -1419.3546 -1997.1782 577.8236 300.38 -1264.14 4660 -1418.9196 -2012.4048 593.4852 308.53 2401.08 4661 -1415.9403 -1996.3016 580.3613 301.70 3183.47 4662 -1416.4677 -2008.7382 592.2704 307.89 -326.74 4663 -1413.9685 -1989.7004 575.7319 299.30 -2843.43 4664 -1413.4055 -1998.7212 585.3157 304.28 -40.31 4665 -1412.6059 -2011.8786 599.2727 311.53 3439.47 4666 -1416.6396 -2004.7314 588.0917 305.72 3097.27 4667 -1419.1768 -2013.3772 594.2004 308.90 -1272.27 4668 -1415.6841 -1995.9063 580.2222 301.63 -2864.47 4669 -1412.5607 -2017.0977 604.5370 314.27 715.31 4670 -1412.9877 -2011.9556 598.9680 311.38 4010.30 4671 -1416.7938 -2016.3107 599.5169 311.66 2386.39 4672 -1418.9140 -2019.2489 600.3349 312.09 -2357.30 4673 -1414.3974 -2005.1212 590.7239 307.09 -2612.62 4674 -1415.6907 -2026.6257 610.9351 317.60 1615.97 4675 -1418.7396 -2015.0795 596.3399 310.01 4325.75 4676 -1421.1834 -2007.6480 586.4646 304.88 1488.93 4677 -1422.3233 -2002.7902 580.4668 301.76 -2755.31 4678 -1421.1069 -2002.0203 580.9134 301.99 -1671.49 4679 -1420.5119 -2009.4059 588.8940 306.14 2635.74 4680 -1423.0371 -2002.3068 579.2697 301.14 4157.29 4681 -1422.9283 -2000.8857 577.9574 300.45 284.33 4682 -1425.2505 -1990.8695 565.6190 294.04 -3095.92 4683 -1424.8866 -2011.6960 586.8093 305.06 -765.39 4684 -1420.6001 -2013.4077 592.8076 308.17 3388.70 4685 -1421.7258 -2008.0850 586.3592 304.82 3389.25 4686 -1422.9455 -2000.6521 577.7065 300.32 -764.40 4687 -1420.9172 -2003.0380 582.1208 302.62 -2580.62 4688 -1417.8400 -2024.4934 606.6534 315.37 175.16 4689 -1416.7493 -2009.5892 592.8400 308.19 3902.57 4690 -1418.1717 -2008.6499 590.4782 306.96 2875.48 4691 -1420.8167 -1992.7492 571.9325 297.32 -1119.54 4692 -1416.3779 -2010.3266 593.9487 308.77 -1591.95 4693 -1417.1866 -2018.1516 600.9649 312.41 1715.27 4694 -1417.6523 -2012.6355 594.9832 309.30 4331.73 4695 -1413.7048 -2008.2113 594.5065 309.06 1581.04 4696 -1415.9186 -1991.0573 575.1387 298.99 -1492.94 4697 -1413.1058 -2029.6348 616.5290 320.51 -846.49 4698 -1406.6646 -2011.8545 605.1899 314.61 2637.79 4699 -1408.1744 -2017.5019 609.3275 316.76 3432.87 4700 -1408.3376 -1991.4778 583.1402 303.15 -127.65 Average Values for the Last 100 Out of 4700 Dynamics Steps Simulation Time 9.4000 Picosecond Total Energy -1418.6853 Kcal/mole (+/- 6.5328) Potential Energy -2012.7529 Kcal/mole (+/- 12.2282) Kinetic Energy 594.0676 Kcal/mole (+/- 14.5242) Temperature 308.83 Kelvin (+/- 7.55) Pressure 336.08 Atmosphere (+/- 2480.18) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4700 Dynamics Steps Current Time 9.4000 Picosecond Current Potential -1991.4778 Kcal/mole Current Kinetic 583.1402 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 94 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 4701 -1411.0944 -1994.7956 583.7012 303.44 -1951.96 4702 -1408.1361 -2012.5619 604.4258 314.21 54.24 4703 -1408.6763 -1999.2293 590.5530 307.00 3536.43 4704 -1410.2359 -2007.5618 597.3259 310.52 2489.03 4705 -1410.2341 -1982.0245 571.7903 297.25 -745.25 4706 -1410.7942 -2003.4009 592.6067 308.07 -1049.14 4707 -1410.6923 -2014.9475 604.2552 314.13 1715.86 4708 -1409.6288 -2020.1777 610.5489 317.40 3717.97 4709 -1409.0946 -2014.2782 605.1836 314.61 1328.09 4710 -1411.0687 -1999.5838 588.5151 305.94 -1249.11 4711 -1411.5877 -2009.3858 597.7981 310.77 -361.22 4712 -1407.1740 -2003.0808 595.9067 309.79 2754.70 4713 -1404.2592 -1988.2975 584.0383 303.62 3660.83 4714 -1401.4457 -1980.5138 579.0681 301.03 1016.17 4715 -1406.0998 -1971.1292 565.0294 293.73 -753.69 4716 -1401.9914 -1994.3424 592.3510 307.94 831.43 4717 -1400.4359 -1995.1987 594.7628 309.19 3201.78 4718 -1398.8136 -2002.5897 603.7761 313.88 2790.87 4719 -1397.9120 -2006.3110 608.3990 316.28 -514.27 4720 -1396.4114 -1999.8549 603.4435 313.70 -1179.62 4721 -1393.5226 -2032.0402 638.5175 331.94 950.78 4722 -1392.0056 -2007.5628 615.5572 320.00 2815.49 4723 -1397.2919 -2017.7584 620.4665 322.55 1147.92 4724 -1395.0613 -1993.1418 598.0805 310.92 -1516.25 4725 -1397.9072 -1993.8187 595.9115 309.79 -345.89 4726 -1396.5533 -2002.6047 606.0513 315.06 1991.56 4727 -1401.8229 -1983.8166 581.9937 302.55 2994.20 4728 -1404.3332 -2008.9775 604.6443 314.33 187.64 4729 -1401.1542 -1978.9877 577.8335 300.39 -1353.46 4730 -1403.5454 -2009.9306 606.3852 315.23 440.11 4731 -1401.3288 -1993.8069 592.4781 308.00 2347.92 4732 -1403.4739 -2003.2480 599.7741 311.80 2165.66 4733 -1400.8477 -2008.7521 607.9044 316.02 -890.25 4734 -1400.4576 -1982.8029 582.3453 302.74 -922.75 4735 -1397.8754 -2013.5448 615.6694 320.06 808.61 4736 -1397.2332 -1972.2959 575.0628 298.95 2530.57 4737 -1396.8175 -1999.8811 603.0636 313.51 1435.44 4738 -1400.0649 -1973.5731 573.5082 298.14 -1103.08 4739 -1400.4422 -1982.5320 582.0897 302.60 -423.50 4740 -1398.1217 -1988.4624 590.3407 306.89 966.71 4741 -1401.5888 -1956.5204 554.9317 288.48 2514.77 4742 -1399.0148 -1989.0253 590.0105 306.72 742.63 4743 -1398.0187 -1954.9207 556.9020 289.51 -812.71 4744 -1396.6199 -1988.7889 592.1691 307.84 -271.72 4745 -1387.9866 -1976.6007 588.6142 305.99 920.03 4746 -1388.4814 -1971.6705 583.1891 303.17 1731.06 4747 -1389.1266 -1988.9077 599.7812 311.80 -503.22 4748 -1393.1679 -1972.4254 579.2575 301.13 -1226.08 4749 -1396.1547 -2013.8720 617.7173 321.12 -622.64 4750 -1396.1515 -1991.6206 595.4691 309.56 497.38 Instantaneous Values for Frame Saved at 4750 Dynamics Steps Current Time 9.5000 Picosecond Current Potential -1991.6206 Kcal/mole Current Kinetic 595.4691 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 95 Coordinate File cationr.arc 4751 -1393.9881 -2003.6364 609.6483 316.93 611.70 4752 -1397.3301 -2000.2009 602.8708 313.41 -1466.04 4753 -1389.1428 -1996.3988 607.2559 315.68 -1496.65 4754 -1385.8518 -2018.7534 632.9016 329.02 -926.25 4755 -1386.7181 -1986.2738 599.5557 311.68 113.99 4756 -1389.7737 -2006.9651 617.1913 320.85 -527.05 4757 -1391.6039 -1981.1539 589.5499 306.48 -1862.83 4758 -1394.4794 -1983.2028 588.7234 306.05 -1405.16 4759 -1396.9624 -1986.9374 589.9750 306.70 -743.71 4760 -1394.5136 -1973.2644 578.7507 300.87 492.07 4761 -1396.6179 -2000.3268 603.7089 313.84 -241.74 4762 -1396.9328 -1982.1853 585.2525 304.25 -1261.81 4763 -1404.0023 -2008.6680 604.6656 314.34 -1245.42 4764 -1406.9595 -2009.3901 602.4305 313.18 -374.69 4765 -1407.1926 -2013.8111 606.6185 315.35 633.83 4766 -1408.8567 -2027.8137 618.9570 321.77 -520.96 4767 -1410.4523 -2007.4612 597.0089 310.36 -1538.44 4768 -1412.2344 -2015.8168 603.5824 313.78 -1427.40 4769 -1403.8498 -1996.2582 592.4084 307.97 92.66 4770 -1398.8838 -1999.1357 600.2519 312.04 750.27 4771 -1403.5587 -1984.8533 581.2946 302.19 -734.91 4772 -1408.4829 -1976.1262 567.6433 295.09 -1234.88 4773 -1409.3600 -1986.5898 577.2298 300.08 -474.18 4774 -1408.8021 -1974.3879 565.5858 294.02 989.76 4775 -1405.8002 -1992.0343 586.2340 304.76 528.84 4776 -1405.0715 -1983.3309 578.2594 300.61 -1217.46 4777 -1410.4599 -1995.2298 584.7699 304.00 -1402.60 4778 -1407.7768 -2006.7835 599.0067 311.40 -156.33 4779 -1410.2063 -2007.0002 596.7939 310.25 1118.76 4780 -1412.2869 -2023.1349 610.8480 317.55 -111.79 4781 -1410.7664 -1998.0706 587.3042 305.31 -1522.09 4782 -1411.2611 -2008.4392 597.1781 310.45 -1027.97 4783 -1409.0671 -2004.3833 595.3162 309.48 447.25 4784 -1407.0668 -2000.2739 593.2070 308.38 1252.17 4785 -1404.2108 -2003.9270 599.7161 311.77 -262.31 4786 -1407.9739 -1985.5076 577.5337 300.23 -1181.15 4787 -1407.2205 -1999.6451 592.4247 307.97 -590.26 4788 -1406.9745 -2000.2543 593.2797 308.42 855.49 4789 -1406.8467 -2013.4931 606.6464 315.37 1276.26 4790 -1409.2435 -2008.2100 598.9665 311.38 -320.83 4791 -1413.2930 -2010.8235 597.5305 310.63 -1105.44 4792 -1413.2939 -2018.6052 605.3113 314.67 -650.16 4793 -1416.0597 -2010.6392 594.5795 309.10 860.86 4794 -1414.9550 -2024.5854 609.6303 316.92 890.54 4795 -1415.0670 -2005.1833 590.1162 306.77 -650.01 4796 -1409.2396 -2004.5812 595.3417 309.49 -1061.75 4797 -1409.7117 -2000.9870 591.2753 307.38 -106.90 4798 -1408.6551 -1992.6434 583.9882 303.59 1202.78 4799 -1410.7975 -1999.7787 588.9813 306.18 234.18 4800 -1411.1539 -1981.2863 570.1324 296.39 -1057.41 Average Values for the Last 100 Out of 4800 Dynamics Steps Simulation Time 9.6000 Picosecond Total Energy -1403.0297 Kcal/mole (+/- 7.2980) Potential Energy -1997.4960 Kcal/mole (+/- 15.0393) Kinetic Energy 594.4663 Kcal/mole (+/- 14.4929) Temperature 309.04 Kelvin (+/- 7.53) Pressure 189.35 Atmosphere (+/- 1395.32) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4800 Dynamics Steps Current Time 9.6000 Picosecond Current Potential -1981.2863 Kcal/mole Current Kinetic 570.1324 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 96 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 4801 -1408.0839 -1996.8779 588.7940 306.09 -915.83 4802 -1412.3609 -1987.8487 575.4878 299.17 614.83 4803 -1413.6535 -2003.2158 589.5623 306.49 1184.78 4804 -1418.2968 -1996.6961 578.3993 300.68 -678.47 4805 -1419.9998 -2000.6470 580.6472 301.85 -1698.17 4806 -1417.2166 -2011.0000 593.7833 308.68 -976.90 4807 -1416.6395 -1995.3012 578.6617 300.82 962.69 4808 -1418.4484 -2010.5704 592.1221 307.82 257.41 4809 -1417.8377 -1993.4838 575.6461 299.25 -1825.89 4810 -1416.2238 -2007.1204 590.8966 307.18 -2193.77 4811 -1417.2008 -2001.8137 584.6129 303.91 -595.52 4812 -1416.6041 -2008.1077 591.5035 307.50 1033.23 4813 -1420.5370 -2014.5576 594.0206 308.80 -630.36 4814 -1418.2033 -2004.0031 585.7998 304.53 -2269.21 4815 -1420.2466 -2027.8347 607.5882 315.86 -2128.41 4816 -1414.2768 -2008.6002 594.3234 308.96 111.81 4817 -1416.7458 -2020.6686 603.9228 313.95 1016.96 4818 -1419.6802 -2000.0517 580.3715 301.71 -857.12 4819 -1421.8889 -2001.7779 579.8890 301.46 -1965.91 4820 -1416.5711 -2012.5940 596.0228 309.85 -1138.82 4821 -1413.0364 -1987.9639 574.9275 298.88 1353.77 4822 -1415.2982 -2000.0600 584.7618 303.99 1212.66 4823 -1416.6648 -1984.3917 567.7270 295.14 -616.95 4824 -1418.0310 -1997.7552 579.7242 301.37 -1693.47 4825 -1413.5608 -1990.2464 576.6857 299.79 -573.65 4826 -1410.5855 -1983.0716 572.4861 297.61 1843.24 4827 -1413.4904 -1977.5469 564.0565 293.23 1329.28 4828 -1419.7186 -1967.2909 547.5723 284.66 -479.71 4829 -1423.8620 -1991.2631 567.4010 294.97 -1297.38 4830 -1422.2724 -1980.8110 558.5386 290.36 133.33 4831 -1421.7362 -1981.3474 559.6112 290.92 2148.46 4832 -1425.7525 -1989.0874 563.3350 292.85 1329.86 4833 -1425.6563 -1983.8582 558.2019 290.18 -758.11 4834 -1427.5638 -2010.4117 582.8478 303.00 -1793.64 4835 -1428.6877 -1998.5784 569.8907 296.26 -80.76 4836 -1431.3779 -1999.3606 567.9828 295.27 1913.92 4837 -1431.6880 -2001.6689 569.9809 296.31 718.99 4838 -1432.6632 -1999.0212 566.3581 294.42 -1309.73 4839 -1430.3791 -2021.7009 591.3218 307.40 -1943.09 4840 -1425.2500 -2005.1329 579.8829 301.45 423.98 4841 -1427.5560 -2014.6554 587.0993 305.21 2136.04 4842 -1430.4914 -2005.2496 574.7583 298.79 447.47 4843 -1428.5036 -2016.3345 587.8309 305.59 -1837.33 4844 -1430.2271 -2023.2596 593.0325 308.29 -2129.46 4845 -1423.7422 -2003.1339 579.3917 301.20 832.64 4846 -1423.6110 -2003.7464 580.1354 301.59 1896.72 4847 -1423.1754 -1981.3904 558.2150 290.19 140.68 4848 -1428.6349 -2004.4838 575.8489 299.36 -1705.02 4849 -1427.9712 -2003.6483 575.6771 299.27 -1211.44 4850 -1427.5100 -1993.1709 565.6609 294.06 1217.25 Instantaneous Values for Frame Saved at 4850 Dynamics Steps Current Time 9.7000 Picosecond Current Potential -1993.1709 Kcal/mole Current Kinetic 565.6609 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 97 Coordinate File cationr.arc 4851 -1423.4704 -1997.9166 574.4462 298.63 1675.01 4852 -1429.0358 -1992.7456 563.7098 293.05 -196.35 4853 -1428.4616 -2020.9064 592.4448 307.99 -1981.59 4854 -1423.1915 -2019.3551 596.1636 309.92 -1275.73 4855 -1421.3036 -2009.1800 587.8764 305.61 704.63 4856 -1422.3185 -1996.3295 574.0110 298.40 857.95 4857 -1423.6511 -1990.4695 566.8184 294.66 -464.99 4858 -1421.2949 -2006.5571 585.2622 304.25 -1707.49 4859 -1419.9583 -2000.6297 580.6714 301.86 -1047.81 4860 -1418.8359 -1992.3435 573.5076 298.14 766.97 4861 -1424.8150 -1991.9970 567.1820 294.85 901.85 4862 -1424.0668 -1996.7359 572.6691 297.70 -540.21 4863 -1425.9780 -2020.2640 594.2859 308.94 -1920.27 4864 -1425.7762 -2006.7347 580.9585 302.01 -1125.81 4865 -1428.0005 -2000.3915 572.3910 297.56 388.52 4866 -1430.7817 -1994.7984 564.0167 293.21 460.64 4867 -1432.4734 -2005.1934 572.7200 297.73 -454.32 4868 -1435.9118 -2019.4779 583.5661 303.37 -1887.77 4869 -1429.5550 -2006.7317 577.1766 300.05 -1076.47 4870 -1431.4028 -2016.9362 585.5334 304.39 573.51 4871 -1436.5548 -2005.8845 569.3297 295.97 772.70 4872 -1437.2347 -2037.9213 600.6867 312.27 -695.58 4873 -1439.6725 -2037.9373 598.2648 311.01 -2131.98 4874 -1442.4598 -2029.7793 587.3195 305.32 -1131.63 4875 -1440.9203 -2026.2855 585.3652 304.30 312.95 4876 -1441.9045 -2011.6910 569.7866 296.21 1113.81 4877 -1443.8140 -2038.4820 594.6680 309.14 -626.06 4878 -1446.5261 -2016.1201 569.5939 296.11 -1981.02 4879 -1444.9096 -2025.7995 580.8899 301.98 -729.50 4880 -1437.0410 -2007.9876 570.9466 296.81 836.11 4881 -1442.4908 -2012.6279 570.1370 296.39 990.78 4882 -1440.0941 -2034.3013 594.2072 308.90 -1157.56 4883 -1438.8827 -2014.6044 575.7217 299.29 -1640.88 4884 -1439.5183 -2030.4692 590.9508 307.21 -533.97 4885 -1438.8435 -2010.0566 571.2131 296.95 1039.86 4886 -1438.1114 -2031.6503 593.5390 308.55 768.38 4887 -1438.6676 -2033.6335 594.9659 309.30 -1440.00 4888 -1440.4006 -2030.2171 589.8165 306.62 -1603.05 4889 -1440.7962 -2031.4904 590.6942 307.08 -289.46 4890 -1439.5521 -2015.8037 576.2516 299.57 1301.18 4891 -1441.1774 -2036.5642 595.3869 309.51 332.46 4892 -1441.3165 -2021.7737 580.4573 301.75 -1386.68 4893 -1442.2562 -2033.6711 591.4150 307.45 -1272.48 4894 -1443.0846 -2021.6800 578.5954 300.79 -87.93 4895 -1437.6030 -2018.5955 580.9924 302.03 1259.09 4896 -1437.8211 -2032.6818 594.8608 309.24 93.99 4897 -1439.2531 -2019.1361 579.8830 301.45 -1267.03 4898 -1435.6717 -2032.9875 597.3157 310.52 -1025.62 4899 -1432.3833 -2017.8962 585.5129 304.38 484.82 4900 -1430.7731 -2021.1385 590.3655 306.90 1209.69 Average Values for the Last 100 Out of 4900 Dynamics Steps Simulation Time 9.8000 Picosecond Total Energy -1427.6943 Kcal/mole (+/- 9.5370) Potential Energy -2008.2697 Kcal/mole (+/- 15.6605) Kinetic Energy 580.5754 Kcal/mole (+/- 11.5795) Temperature 301.81 Kelvin (+/- 6.02) Pressure -268.78 Atmosphere (+/- 1212.64) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4900 Dynamics Steps Current Time 9.8000 Picosecond Current Potential -2021.1385 Kcal/mole Current Kinetic 590.3655 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 98 Coordinate File cationr.arc MD Step E Total E Potential E Kinetic Temp Pres 4901 -1428.0818 -2018.3353 590.2535 306.85 153.78 4902 -1425.6511 -2015.1368 589.4857 306.45 -624.07 4903 -1422.9089 -2014.8117 591.9028 307.70 -420.00 4904 -1420.8684 -2003.0417 582.1732 302.65 912.83 4905 -1417.6821 -2011.0954 593.4133 308.49 1056.56 4906 -1420.7226 -2003.8657 583.1431 303.15 84.19 4907 -1424.8252 -2017.4641 592.6390 308.09 -509.44 4908 -1421.0900 -2011.2600 590.1700 306.80 -63.39 4909 -1422.0782 -2016.4248 594.3466 308.97 933.52 4910 -1428.0198 -2017.0118 588.9920 306.19 526.58 4911 -1428.9191 -2012.9142 583.9950 303.59 -52.12 4912 -1428.4955 -2027.7129 599.2174 311.51 -621.24 4913 -1429.3686 -2013.2146 583.8460 303.52 -231.99 4914 -1429.0698 -2031.7532 602.6834 313.31 132.60 4915 -1431.4906 -2008.6563 577.1657 300.04 -104.62 4916 -1428.4196 -2022.2389 593.8193 308.70 -433.77 4917 -1429.2041 -2018.0170 588.8128 306.10 -786.07 4918 -1426.9049 -2018.7621 591.8573 307.68 121.28 4919 -1425.0631 -2025.6647 600.6016 312.23 -181.50 4920 -1426.7923 -1990.1029 563.3106 292.84 19.61 4921 -1426.3548 -2022.9091 596.5544 310.12 -353.91 4922 -1430.9512 -1995.4374 564.4862 293.45 9.79 4923 -1434.7425 -2032.7097 597.9673 310.86 306.81 4924 -1436.6477 -2007.8401 571.1925 296.94 -638.32 4925 -1437.7605 -2005.7812 568.0207 295.29 -67.17 4926 -1439.8777 -2020.3122 580.4345 301.74 -282.12 4927 -1438.8705 -1991.2395 552.3691 287.15 744.00 4928 -1443.9371 -2029.9408 586.0037 304.64 -109.29 4929 -1444.5465 -1980.5129 535.9664 278.62 -1051.50 4930 -1445.8607 -2003.2966 557.4359 289.79 -321.37 4931 -1445.7680 -1995.3340 549.5660 285.69 272.81 4932 -1441.4989 -1991.5412 550.0423 285.94 849.27 4933 -1441.2775 -2016.2484 574.9710 298.90 -1484.25 4934 -1439.2828 -1978.7537 539.4709 280.45 -1576.14 4935 -1441.8133 -2024.2422 582.4289 302.78 -498.54 4936 -1445.5341 -2002.3370 556.8029 289.46 464.21 4937 -1445.5457 -2044.8064 599.2607 311.53 -207.44 4938 -1445.2935 -2036.4938 591.2003 307.34 -2891.89 4939 -1441.8630 -2016.4162 574.5532 298.68 -1698.70 4940 -1435.9651 -2041.0047 605.0396 314.53 9.41 4941 -1434.9493 -2002.4283 567.4790 295.01 992.77 4942 -1435.4711 -2041.3586 605.8875 314.97 -1186.64 4943 -1433.8888 -2002.0917 568.2029 295.38 -2956.11 4944 -1435.0756 -2008.1705 573.0949 297.93 -944.90 4945 -1439.0885 -2010.1033 571.0148 296.84 727.99 4946 -1437.8760 -2002.1476 564.2716 293.34 906.21 4947 -1441.5125 -2036.8530 595.3405 309.49 -2018.47 4948 -1441.1319 -2001.7724 560.6405 291.45 -2780.60 4949 -1442.6555 -2015.6318 572.9763 297.86 -492.23 4950 -1441.0722 -2005.5465 564.4743 293.44 1133.22 Instantaneous Values for Frame Saved at 4950 Dynamics Steps Current Time 9.9000 Picosecond Current Potential -2005.5465 Kcal/mole Current Kinetic 564.4743 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 99 Coordinate File cationr.arc 4951 -1443.0430 -2012.0607 569.0177 295.81 323.78 4952 -1445.3826 -2027.2362 581.8536 302.48 -2633.27 4953 -1449.5885 -2001.9530 552.3644 287.15 -2194.08 4954 -1451.6001 -2023.1059 571.5057 297.10 135.03 4955 -1449.4936 -2007.6565 558.1628 290.16 1345.49 4956 -1447.9725 -2026.8789 578.9064 300.95 119.66 4957 -1449.6026 -2028.0718 578.4692 300.72 -2427.94 4958 -1446.1196 -2007.7880 561.6683 291.99 -1476.03 4959 -1443.2479 -2026.1964 582.9485 303.05 777.39 4960 -1445.9425 -2012.5131 566.5707 294.53 1588.14 4961 -1449.9466 -2035.1859 585.2393 304.24 -844.23 4962 -1452.1537 -2025.1264 572.9727 297.86 -2869.37 4963 -1449.4531 -2022.6445 573.1914 297.98 -1030.81 4964 -1449.6834 -2022.7412 573.0578 297.91 1042.58 4965 -1455.2326 -2014.7584 559.5258 290.87 1169.98 4966 -1457.4030 -2032.6901 575.2870 299.07 -1526.29 4967 -1454.2762 -2007.1206 552.8444 287.40 -2880.27 4968 -1452.8173 -2008.2809 555.4636 288.76 -494.15 4969 -1449.4701 -2002.6278 553.1577 287.56 1678.33 4970 -1452.2531 -1993.2344 540.9814 281.23 948.04 4971 -1452.3065 -2009.5838 557.2774 289.70 -2311.26 4972 -1449.6901 -1990.7544 541.0643 281.27 -2833.63 4973 -1444.5394 -2000.8183 556.2788 289.18 181.99 4974 -1450.0028 -1995.5176 545.5149 283.59 2225.17 4975 -1454.1882 -1999.5276 545.3394 283.50 512.67 4976 -1456.7125 -2013.8042 557.0917 289.61 -3219.46 4977 -1450.2151 -2000.1758 549.9607 285.90 -2710.18 4978 -1446.4704 -2018.7604 572.2900 297.51 1042.55 4979 -1450.2402 -2005.4276 555.1874 288.62 2585.20 4980 -1458.4763 -2010.8629 552.3867 287.16 -352.77 4981 -1457.1522 -2007.5494 550.3972 286.13 -3735.07 4982 -1457.9972 -1993.1332 535.1359 278.19 -1701.62 4983 -1458.8170 -2007.3618 548.5447 285.16 2063.74 4984 -1456.5677 -1988.9617 532.3941 276.77 2618.02 4985 -1459.5928 -2010.7145 551.1217 286.50 -1305.09 4986 -1458.1069 -1996.3333 538.2263 279.80 -3948.88 4987 -1458.8271 -2010.7219 551.8949 286.91 -864.53 4988 -1453.2881 -2026.1446 572.8565 297.80 2608.29 4989 -1457.3034 -2024.2574 566.9540 294.73 1736.22 4990 -1455.1631 -2050.6134 595.4503 309.55 -2982.31 4991 -1449.2228 -2035.0933 585.8706 304.57 -4078.75 4992 -1447.7815 -2052.6642 604.8827 314.45 -295.54 4993 -1447.4639 -2047.0100 599.5461 311.68 2429.19 4994 -1450.7996 -2044.8147 594.0151 308.80 443.56 4995 -1449.5821 -2040.7337 591.1516 307.31 -4033.47 4996 -1449.2512 -2011.6929 562.4416 292.39 -3359.32 4997 -1447.7951 -2023.2636 575.4686 299.16 1140.92 4998 -1446.8869 -2007.8336 560.9467 291.61 3072.30 4999 -1449.2767 -2011.5817 562.3050 292.32 93.67 5000 -1449.1535 -2012.3341 563.1806 292.77 -3775.30 Average Values for the Last 100 Out of 5000 Dynamics Steps Simulation Time 10.0000 Picosecond Total Energy -1442.6932 Kcal/mole (+/- 10.7885) Potential Energy -2014.4666 Kcal/mole (+/- 15.2426) Kinetic Energy 571.7734 Kcal/mole (+/- 18.6319) Temperature 297.24 Kelvin (+/- 9.69) Pressure -432.32 Atmosphere (+/- 1641.00) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 5000 Dynamics Steps Current Time 10.0000 Picosecond Current Potential -2012.3341 Kcal/mole Current Kinetic 563.1806 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 100 Coordinate File cationr.arc ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Additional van der Waals Parameters : Atom Class Size Epsilon Reduction 9 4.1400 0.4200 0.000 10 4.1400 0.4200 0.000 Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.5446 24 24 24 5 Polarization 0.5446 24 24 24 5 Random Number Generator Initialized with SEED : 123456789 Molecular Dynamics Trajectory via Beeman r-RESPA MTS Algorithm MD Step E Total E Potential E Kinetic Temp Pres 1 -1463.2159 -2041.0527 577.8368 300.39 470.27 2 -1461.3438 -2031.6311 570.2873 296.47 125.67 3 -1461.0117 -2037.8257 576.8140 299.86 -937.04 4 -1460.9831 -2025.2933 564.3102 293.36 -1153.60 5 -1461.8486 -2029.2304 567.3818 294.96 98.06 6 -1464.9682 -2031.8480 566.8798 294.70 695.07 7 -1464.9259 -2027.2936 562.3677 292.35 121.55 8 -1457.9250 -2029.4404 571.5155 297.11 -1204.13 9 -1457.5186 -2008.6466 551.1280 286.51 -1016.44 10 -1457.7869 -2017.2645 559.4776 290.85 157.53 11 -1455.1105 -2009.1889 554.0783 288.04 703.00 12 -1458.8476 -2014.8033 555.9557 289.02 -160.36 13 -1462.1247 -2011.8079 549.6832 285.76 -1661.85 14 -1460.6129 -2007.4747 546.8618 284.29 -951.38 15 -1459.7798 -2022.3402 562.5605 292.45 225.13 16 -1459.8489 -2018.2767 558.4278 290.30 498.54 17 -1461.3405 -2035.6148 574.2742 298.54 -836.66 18 -1460.1849 -2023.2719 563.0870 292.72 -1657.14 19 -1455.2734 -2028.0715 572.7981 297.77 -708.09 20 -1458.7021 -2024.5713 565.8692 294.17 164.97 21 -1461.7490 -2022.9569 561.2079 291.75 156.63 22 -1462.4264 -2027.0001 564.5737 293.50 -1154.47 23 -1460.3524 -2013.7041 553.3517 287.66 -1413.87 24 -1462.0658 -2021.2905 559.2248 290.72 -542.42 25 -1459.7217 -2017.6973 557.9756 290.07 514.78 26 -1456.9923 -2019.0555 562.0632 292.19 241.70 27 -1458.2913 -2012.5098 554.2185 288.11 -1241.36 28 -1454.1996 -2007.6058 553.4063 287.69 -1494.60 29 -1454.4560 -2001.7989 547.3429 284.54 15.60 30 -1456.3026 -2010.7443 554.4417 288.23 1250.57 31 -1455.1677 -2006.8546 551.6869 286.80 56.72 32 -1452.5093 -1994.9128 542.4035 281.97 -1492.63 33 -1448.1986 -2000.7707 552.5720 287.26 -944.50 34 -1448.4307 -2004.9875 556.5567 289.33 1090.80 35 -1454.6869 -2014.1019 559.4150 290.81 1191.35 36 -1452.2268 -2011.7432 559.5164 290.87 -735.37 37 -1448.8580 -2002.8179 553.9599 287.98 -1812.23 38 -1448.9133 -1996.9875 548.0741 284.92 -156.51 39 -1449.3652 -2014.6432 565.2780 293.86 1849.87 40 -1446.6021 -2012.8207 566.2185 294.35 1061.00 41 -1444.1191 -2015.0688 570.9496 296.81 -1314.25 42 -1442.2881 -2010.5054 568.2173 295.39 -1585.77 43 -1438.9302 -2010.5051 571.5750 297.14 1081.44 44 -1432.8963 -2029.9644 597.0681 310.39 2340.72 45 -1431.9177 -2022.6575 590.7398 307.10 510.05 46 -1431.2276 -2024.9210 593.6934 308.63 -1797.83 47 -1434.0854 -2009.4013 575.3159 299.08 -723.14 48 -1432.9088 -2016.6521 583.7433 303.46 2276.05 49 -1431.7972 -2008.0289 576.2317 299.56 2355.16 50 -1433.5846 -2001.7660 568.1814 295.37 34.51 Instantaneous Values for Frame Saved at 50 Dynamics Steps Current Time 0.1000 Picosecond Current Potential -2001.7660 Kcal/mole Current Kinetic 568.1814 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1 Coordinate File cationc.arc 51 -1433.6711 -1991.9748 558.3038 290.24 -1261.63 52 -1430.5049 -1979.9667 549.4619 285.64 1332.79 53 -1428.2266 -2008.8964 580.6698 301.86 3562.33 54 -1431.5885 -1997.6792 566.0907 294.29 2168.84 55 -1438.0232 -2003.3331 565.3099 293.88 -720.11 56 -1435.2243 -1991.8695 556.6452 289.37 -728.79 57 -1439.7866 -1995.0051 555.2185 288.63 2485.82 58 -1437.1205 -2014.7523 577.6318 300.28 3304.81 59 -1430.3307 -2001.7995 571.4688 297.08 928.82 60 -1429.9560 -1999.2464 569.2904 295.95 -1244.80 61 -1432.7942 -1982.1240 549.3299 285.57 354.69 62 -1435.2837 -1996.8235 561.5398 291.92 3387.51 63 -1432.5872 -2005.8191 573.2319 298.00 2960.79 64 -1434.0319 -2004.5505 570.5186 296.59 252.96 65 -1433.8866 -2000.1710 566.2844 294.39 -1202.41 66 -1428.8870 -1987.0357 558.1488 290.16 1067.83 67 -1424.6483 -2008.8398 584.1915 303.69 3111.52 68 -1421.0667 -2004.4365 583.3698 303.27 1820.55 69 -1421.3397 -2003.5649 582.2252 302.67 -807.39 70 -1422.5892 -1997.9280 575.3389 299.09 -1171.68 71 -1424.5616 -2000.3284 575.7667 299.32 1323.91 72 -1420.3044 -2014.9012 594.5968 309.10 2775.15 73 -1424.5579 -2014.1775 589.6196 306.52 1044.97 74 -1428.2256 -2014.5305 586.3049 304.79 -1561.31 75 -1428.5938 -2013.0160 584.4222 303.81 -1221.91 76 -1427.0553 -2024.5786 597.5233 310.63 1437.09 77 -1430.8262 -2034.8714 604.0451 314.02 2233.99 78 -1428.8658 -2039.5191 610.6533 317.45 -154.34 79 -1427.8019 -2025.3828 597.5809 310.66 -2203.24 80 -1428.6591 -2030.3228 601.6637 312.78 -929.92 81 -1423.2835 -2033.4032 610.1197 317.17 1632.13 82 -1428.2017 -2032.6798 604.4781 314.24 1857.77 83 -1431.3788 -2027.0017 595.6230 309.64 -989.30 84 -1431.7810 -2003.0447 571.2637 296.97 -2472.96 85 -1430.7455 -2022.8856 592.1401 307.83 -553.98 86 -1431.1093 -2015.2282 584.1188 303.66 2103.12 87 -1434.9233 -2028.8636 593.9403 308.76 1133.59 88 -1440.8597 -2017.8903 577.0306 299.97 -2631.14 89 -1441.3431 -2012.7208 571.3777 297.03 -2934.69 90 -1440.0470 -2026.6056 586.5586 304.93 -47.20 91 -1439.5901 -2016.4132 576.8231 299.86 2561.58 92 -1442.3699 -2027.2600 584.8901 304.06 261.49 93 -1437.3072 -1994.1477 556.8405 289.48 -2913.32 94 -1434.4994 -2006.2670 571.7676 297.24 -2042.35 95 -1431.9376 -2000.6277 568.6901 295.64 1369.20 96 -1436.1524 -2007.8417 571.6893 297.20 2853.62 97 -1436.8086 -2008.2748 571.4662 297.08 -693.84 98 -1437.6004 -1988.8518 551.2514 286.57 -2921.59 99 -1434.1957 -2020.4424 586.2467 304.76 -1340.80 100 -1430.6982 -1990.7435 560.0453 291.14 2325.10 Average Values for the Last 100 Out of 100 Dynamics Steps Simulation Time 0.2000 Picosecond Total Energy -1442.3446 Kcal/mole (+/- 13.3479) Potential Energy -2013.0806 Kcal/mole (+/- 13.2359) Kinetic Energy 570.7360 Kcal/mole (+/- 15.5866) Temperature 296.70 Kelvin (+/- 8.10) Pressure 114.94 Atmosphere (+/- 1576.72) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 100 Dynamics Steps Current Time 0.2000 Picosecond Current Potential -1990.7435 Kcal/mole Current Kinetic 560.0453 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 2 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 101 -1432.2736 -2013.6870 581.4134 302.25 2420.95 102 -1430.1282 -1990.5903 560.4621 291.36 -1431.72 103 -1430.0528 -1999.7776 569.7249 296.17 -2697.50 104 -1431.9305 -2018.8071 586.8766 305.09 -342.18 105 -1434.1436 -2006.1289 571.9852 297.35 3029.32 106 -1437.1541 -2026.0580 588.9039 306.14 962.45 107 -1434.3222 -1992.8396 558.5174 290.35 -2001.63 108 -1432.4572 -2025.7192 593.2621 308.41 -1625.86 109 -1430.4768 -1995.8080 565.3312 293.89 1178.61 110 -1428.0094 -1998.7438 570.7344 296.70 2953.59 111 -1427.6200 -1986.6003 558.9803 290.59 344.96 112 -1426.6098 -1971.0390 544.4292 283.02 -1074.74 113 -1423.3593 -2011.6502 588.2909 305.83 -357.10 114 -1426.2062 -1982.8853 556.6791 289.39 2005.22 115 -1426.5390 -2013.1996 586.6606 304.98 1424.76 116 -1425.8461 -1989.1654 563.3193 292.84 -1181.58 117 -1428.0043 -2011.6734 583.6690 303.42 -969.53 118 -1427.9043 -2032.6601 604.7558 314.39 206.08 119 -1428.9962 -2009.9528 580.9566 302.01 1888.76 120 -1432.2525 -2037.4359 605.1834 314.61 114.80 121 -1429.4537 -1998.9583 569.5046 296.06 -1287.03 122 -1429.0647 -2038.3165 609.2519 316.72 -587.39 123 -1427.0690 -2011.8048 584.7358 303.98 660.67 124 -1428.4017 -2009.2178 580.8161 301.94 1405.93 125 -1433.9295 -2010.5706 576.6411 299.77 -809.05 126 -1433.7190 -1981.4007 547.6817 284.72 -665.84 127 -1436.0112 -2024.4418 588.4307 305.90 444.35 128 -1435.7185 -1985.9452 550.2267 286.04 1569.22 129 -1440.1620 -2010.9739 570.8118 296.74 823.23 130 -1443.8718 -1998.5319 554.6601 288.34 -1139.34 131 -1444.6622 -2003.8144 559.1522 290.68 -301.97 132 -1441.7761 -2026.5288 584.7527 303.99 833.88 133 -1448.1450 -1998.8875 550.7425 286.31 1799.41 134 -1448.5998 -2026.3200 577.7202 300.33 -191.71 135 -1446.9638 -1997.9814 551.0176 286.45 -1424.10 136 -1446.9957 -2026.1236 579.1279 301.06 279.20 137 -1449.0391 -2008.3092 559.2701 290.74 1502.28 138 -1448.0562 -2000.3398 552.2835 287.11 1628.88 139 -1448.5453 -2012.3027 563.7574 293.07 -781.48 140 -1449.6823 -1986.5543 536.8720 279.10 -838.26 141 -1448.1714 -2025.7004 577.5291 300.23 755.21 142 -1440.4906 -1990.4494 549.9589 285.90 2086.95 143 -1443.4279 -2003.9474 560.5195 291.39 1061.94 144 -1448.6321 -1996.6649 548.0328 284.90 -1333.80 145 -1449.4962 -1997.4771 547.9809 284.87 -406.43 146 -1446.3783 -2018.8570 572.4786 297.61 1093.17 147 -1443.3972 -1989.5220 546.1248 283.91 2150.87 148 -1446.6218 -2015.0951 568.4734 295.52 48.05 149 -1445.8670 -1992.5480 546.6810 284.19 -1672.59 150 -1440.9818 -2034.7544 593.7726 308.68 -392.84 Instantaneous Values for Frame Saved at 150 Dynamics Steps Current Time 0.3000 Picosecond Current Potential -2034.7544 Kcal/mole Current Kinetic 593.7726 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 3 Coordinate File cationc.arc 151 -1441.1355 -2019.9309 578.7955 300.89 1228.60 152 -1441.7656 -2017.3826 575.6169 299.24 1710.57 153 -1443.4076 -2023.3552 579.9476 301.49 -1090.96 154 -1443.7135 -1999.2510 555.5374 288.80 -1569.05 155 -1438.6237 -2033.3024 594.6787 309.15 -162.54 156 -1443.6855 -1991.9399 548.2544 285.01 1789.81 157 -1445.2093 -2014.4341 569.2247 295.91 1072.04 158 -1447.3974 -1997.5719 550.1744 286.01 -1425.77 159 -1447.6905 -2015.9865 568.2961 295.43 -1175.00 160 -1446.2272 -2023.0739 576.8467 299.88 124.88 161 -1440.8108 -2004.0427 563.2320 292.80 1626.90 162 -1440.9117 -2027.5818 586.6701 304.98 -281.05 163 -1440.1100 -2011.6682 571.5581 297.13 -2047.16 164 -1444.0649 -2048.8342 604.7693 314.39 -1330.91 165 -1438.6485 -2031.5442 592.8957 308.22 357.46 166 -1437.1888 -2025.9724 588.7836 306.08 918.30 167 -1439.8583 -2032.6252 592.7669 308.15 -1151.64 168 -1435.9941 -2028.3803 592.3862 307.95 -1771.44 169 -1434.4041 -2050.8442 616.4401 320.46 -729.38 170 -1433.4411 -2031.1478 597.7067 310.72 732.19 171 -1437.8986 -2027.3605 589.4619 306.43 429.46 172 -1436.9383 -2030.2829 593.3446 308.45 -1238.69 173 -1435.1270 -2043.9710 608.8440 316.51 -1411.09 174 -1435.5476 -2044.2205 608.6729 316.42 -361.43 175 -1434.6432 -2020.9246 586.2814 304.78 517.19 176 -1437.3375 -2004.5924 567.2549 294.89 -127.90 177 -1433.4361 -2007.0270 573.5909 298.18 -1070.18 178 -1431.7280 -2011.0737 579.3457 301.18 -363.65 179 -1429.1853 -2004.0520 574.8668 298.85 826.41 180 -1425.4906 -1974.6094 549.1187 285.46 1123.32 181 -1431.4066 -1971.7711 540.3645 280.91 421.79 182 -1427.3066 -1982.1983 554.8917 288.46 -106.46 183 -1429.6878 -2001.2743 571.5866 297.14 540.99 184 -1428.7264 -2011.1530 582.4266 302.78 1056.56 185 -1431.4136 -1992.4321 561.0185 291.65 690.11 186 -1435.3324 -2006.0458 570.7134 296.69 -266.10 187 -1433.0827 -2016.1138 583.0312 303.09 -156.76 188 -1432.2577 -2030.0319 597.7742 310.76 775.46 189 -1437.6109 -2019.9296 582.3188 302.72 847.69 190 -1438.4400 -2007.3549 568.9148 295.75 208.15 191 -1441.4173 -2003.8083 562.3910 292.36 -388.31 192 -1440.6813 -2009.5789 568.8977 295.74 551.53 193 -1445.5673 -2021.3098 575.7425 299.30 1271.80 194 -1449.9431 -2008.5907 558.6476 290.42 747.91 195 -1446.6036 -2005.9374 559.3339 290.77 -168.40 196 -1445.2382 -2006.2492 561.0110 291.64 -41.39 197 -1441.3287 -2018.4455 577.1168 300.02 1173.50 198 -1442.7918 -2013.7887 570.9969 296.84 1483.43 199 -1448.1292 -2007.0070 558.8778 290.54 507.42 200 -1446.6986 -2003.0170 556.3184 289.20 -407.35 Average Values for the Last 100 Out of 200 Dynamics Steps Simulation Time 0.4000 Picosecond Total Energy -1437.9290 Kcal/mole (+/- 7.3478) Potential Energy -2010.6978 Kcal/mole (+/- 16.8198) Kinetic Energy 572.7688 Kcal/mole (+/- 17.5488) Temperature 297.76 Kelvin (+/- 9.12) Pressure 150.50 Atmosphere (+/- 1188.52) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 200 Dynamics Steps Current Time 0.4000 Picosecond Current Potential -2003.0170 Kcal/mole Current Kinetic 556.3184 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 4 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 201 -1444.5566 -2004.0464 559.4898 290.85 156.75 202 -1440.0663 -2002.4581 562.3919 292.36 1545.86 203 -1442.6890 -2003.0883 560.3993 291.33 1612.46 204 -1439.8543 -1995.0721 555.2178 288.63 68.86 205 -1440.4707 -1999.4116 558.9408 290.57 -578.69 206 -1442.7192 -2007.5262 564.8070 293.62 499.60 207 -1441.5247 -2003.1232 561.5985 291.95 1857.88 208 -1440.3400 -2003.8904 563.5504 292.96 1456.12 209 -1440.1027 -1998.3604 558.2577 290.21 49.09 210 -1439.0707 -2015.6751 576.6044 299.75 -613.38 211 -1441.8825 -2003.4159 561.5334 291.92 456.44 212 -1443.1853 -2007.2360 564.0507 293.22 1654.40 213 -1442.4686 -2001.3508 558.8823 290.54 998.21 214 -1443.8564 -2007.5323 563.6759 293.03 -143.80 215 -1440.6889 -2017.5251 576.8362 299.87 -694.07 216 -1442.8535 -2010.0504 567.1969 294.86 466.36 217 -1443.7150 -2019.5209 575.8060 299.34 1101.44 218 -1440.9928 -1998.9007 557.9079 290.03 757.30 219 -1446.7655 -2015.0383 568.2727 295.42 -489.34 220 -1445.2762 -2004.8859 559.6098 290.92 -1217.16 221 -1447.1527 -2004.4325 557.2798 289.70 75.23 222 -1446.9678 -2000.7720 553.8042 287.90 905.03 223 -1448.3284 -1985.7701 537.4417 279.39 517.70 224 -1449.0088 -2002.0820 553.0732 287.52 -1141.43 225 -1441.9933 -1993.1428 551.1495 286.52 -1124.89 226 -1443.6340 -2003.8917 560.2577 291.25 403.29 227 -1444.6702 -1994.9676 550.2974 286.07 1133.73 228 -1446.4257 -2000.7572 554.3314 288.17 22.07 229 -1446.3219 -2010.8762 564.5543 293.49 -1890.81 230 -1446.5431 -2008.7373 562.1942 292.26 -1111.44 231 -1447.1708 -2013.6160 566.4452 294.47 812.99 232 -1449.3930 -1997.4902 548.0971 284.93 992.60 233 -1451.0406 -2004.0087 552.9681 287.46 -874.53 234 -1453.8381 -2000.8225 546.9844 284.35 -1836.13 235 -1458.8098 -2002.4532 543.6434 282.62 -42.34 236 -1460.3424 -2008.5631 548.2207 285.00 1443.68 237 -1461.0980 -1997.5713 536.4733 278.89 565.16 238 -1459.2771 -2007.2116 547.9344 284.85 -1575.52 239 -1456.1919 -2005.0997 548.9077 285.35 -1571.10 240 -1455.6074 -2006.6901 551.0827 286.48 745.94 241 -1452.1535 -2003.3320 551.1785 286.53 1464.06 242 -1448.9472 -1996.3700 547.4228 284.58 -231.45 243 -1448.0440 -2001.9321 553.8881 287.94 -2002.90 244 -1446.8433 -1998.6345 551.7912 286.85 -824.77 245 -1447.7106 -2001.6673 553.9567 287.98 1436.46 246 -1448.9515 -1996.8229 547.8714 284.81 1152.58 247 -1448.4594 -1999.7600 551.3007 286.60 -1014.57 248 -1447.4435 -2005.3713 557.9278 290.04 -2042.69 249 -1447.6882 -2001.9923 554.3041 288.16 -177.83 250 -1449.2231 -2009.6780 560.4549 291.36 1494.79 Instantaneous Values for Frame Saved at 250 Dynamics Steps Current Time 0.5000 Picosecond Current Potential -2009.6780 Kcal/mole Current Kinetic 560.4549 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 5 Coordinate File cationc.arc 251 -1449.4477 -2002.1735 552.7258 287.34 541.95 252 -1448.3713 -2002.6901 554.3188 288.17 -1454.20 253 -1451.0362 -2003.2473 552.2111 287.07 -1583.88 254 -1450.3299 -1999.5256 549.1958 285.50 579.50 255 -1454.5254 -1999.6632 545.1378 283.39 1676.16 256 -1455.9895 -2000.5107 544.5212 283.07 69.91 257 -1453.1264 -2005.5171 552.3907 287.16 -1879.93 258 -1457.9259 -2007.0675 549.1415 285.47 -1140.42 259 -1459.5058 -2010.2847 550.7788 286.33 953.66 260 -1460.2211 -2004.6481 544.4270 283.02 1133.53 261 -1459.6221 -2013.2085 553.5864 287.78 -985.61 262 -1461.8364 -2013.3104 551.4740 286.69 -2304.04 263 -1464.1241 -2016.1984 552.0743 287.00 -694.52 264 -1464.7106 -2012.6231 547.9125 284.83 1011.57 265 -1461.3192 -2005.6811 544.3618 282.99 270.80 266 -1457.5125 -2013.3239 555.8114 288.94 -1961.11 267 -1460.0266 -2009.2786 549.2520 285.53 -1777.22 268 -1455.9042 -2024.0776 568.1733 295.37 204.53 269 -1457.1826 -2005.8783 548.6957 285.24 830.60 270 -1460.2178 -2010.4068 550.1890 286.02 -574.25 271 -1462.2340 -2014.3050 552.0710 287.00 -2098.61 272 -1457.2021 -2017.1955 559.9934 291.12 -726.40 273 -1455.2245 -2023.6994 568.4749 295.52 860.49 274 -1452.2140 -2007.7954 555.5814 288.82 598.01 275 -1456.2929 -2023.0127 566.7199 294.61 -1607.39 276 -1459.8198 -2016.3035 556.4836 289.29 -2005.56 277 -1459.2574 -2030.6988 571.4414 297.07 125.51 278 -1460.1695 -2020.3027 560.1333 291.19 1025.93 279 -1462.2115 -2009.3831 547.1716 284.45 -421.74 280 -1465.1295 -2012.0195 546.8900 284.30 -2564.84 281 -1462.6262 -2008.6233 545.9971 283.84 -1566.67 282 -1462.5369 -2017.2971 554.7601 288.39 834.28 283 -1464.3671 -2010.8075 546.4405 284.07 987.28 284 -1468.8336 -2011.4103 542.5767 282.06 -1640.16 285 -1470.2050 -2019.0887 548.8837 285.34 -3039.08 286 -1468.1596 -2033.7670 565.6075 294.03 -791.37 287 -1464.8708 -2042.2792 577.4083 300.17 1424.94 288 -1467.2600 -2042.6750 575.4150 299.13 -12.07 289 -1467.5795 -2036.4125 568.8330 295.71 -2827.28 290 -1468.4018 -2042.6515 574.2497 298.53 -2978.11 291 -1469.3063 -2039.2377 569.9314 296.28 16.99 292 -1468.4850 -2049.7785 581.2935 302.19 1367.69 293 -1474.2347 -2024.3960 550.1612 286.00 -1093.09 294 -1473.5826 -2025.9237 552.3411 287.14 -3190.43 295 -1474.0866 -2022.3604 548.2738 285.02 -1818.72 296 -1471.7458 -2016.4774 544.7316 283.18 1775.26 297 -1473.5442 -2036.7129 563.1687 292.77 1385.01 298 -1471.6560 -2010.5892 538.9332 280.17 -1491.37 299 -1473.0093 -2032.5141 559.5048 290.86 -2975.76 300 -1473.6184 -2015.6685 542.0501 281.79 -514.48 Average Values for the Last 100 Out of 300 Dynamics Steps Simulation Time 0.6000 Picosecond Total Energy -1454.6316 Kcal/mole (+/- 10.0390) Potential Energy -2010.5532 Kcal/mole (+/- 12.1382) Kinetic Energy 555.9217 Kcal/mole (+/- 9.4838) Temperature 289.00 Kelvin (+/- 4.93) Pressure -253.97 Atmosphere (+/- 1321.57) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 300 Dynamics Steps Current Time 0.6000 Picosecond Current Potential -2015.6685 Kcal/mole Current Kinetic 542.0501 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 6 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 301 -1474.9302 -2030.4814 555.5512 288.81 2422.43 302 -1474.9787 -2022.1085 547.1298 284.43 726.46 303 -1470.6385 -2018.1275 547.4890 284.61 -2028.33 304 -1471.3953 -2033.7544 562.3591 292.35 -2843.52 305 -1468.5993 -2011.8681 543.2688 282.42 685.12 306 -1470.2176 -2035.8930 565.6754 294.07 2405.09 307 -1475.7157 -2007.4602 531.7445 276.43 -35.85 308 -1478.1294 -2032.3631 554.2337 288.12 -2828.41 309 -1477.4972 -2028.0677 550.5705 286.22 -2479.47 310 -1471.0076 -2023.2613 552.2537 287.09 1151.28 311 -1471.7059 -2032.0341 560.3282 291.29 1398.61 312 -1474.3843 -2010.4267 536.0424 278.66 -1374.65 313 -1474.8589 -2038.7923 563.9334 293.16 -3702.47 314 -1471.8889 -2026.8938 555.0048 288.52 -1869.28 315 -1469.6410 -2040.6091 570.9681 296.82 981.36 316 -1467.7620 -2021.7937 554.0318 288.02 190.26 317 -1466.0099 -2015.9426 549.9326 285.89 -2247.36 318 -1463.9244 -2023.2193 559.2949 290.75 -3412.28 319 -1460.6453 -2003.3158 542.6705 282.11 -716.90 320 -1459.7984 -2012.7849 552.9865 287.47 911.66 321 -1458.8529 -1983.2766 524.4237 272.62 -278.25 322 -1464.1193 -2000.5758 536.4565 278.88 -2393.55 323 -1459.3674 -1996.2967 536.9293 279.13 -2556.30 324 -1453.2512 -2010.9754 557.7242 289.94 -194.73 325 -1454.3618 -2010.4006 556.0388 289.06 501.01 326 -1458.0485 -2005.5330 547.4845 284.61 -751.70 327 -1457.7887 -2025.8947 568.1061 295.33 -2796.19 328 -1456.4471 -2018.1555 561.7084 292.01 -2127.51 329 -1458.5449 -2039.3217 580.7768 301.92 -121.68 330 -1457.5742 -2013.1152 555.5410 288.80 379.68 331 -1459.2686 -2013.9444 554.6758 288.35 -1227.57 332 -1462.8628 -2009.0714 546.2086 283.95 -2887.53 333 -1460.4287 -2009.7077 549.2790 285.55 -1431.61 334 -1457.2090 -2010.0723 552.8634 287.41 479.58 335 -1456.2884 -1990.9859 534.6975 277.97 819.90 336 -1457.5005 -1995.2216 537.7211 279.54 -1457.20 337 -1456.0612 -1985.2697 529.2085 275.11 -2553.00 338 -1448.5959 -2004.0591 555.4632 288.76 -865.99 339 -1447.0777 -1989.0906 542.0129 281.77 1013.03 340 -1447.0073 -1987.9107 540.9034 281.19 264.44 341 -1451.8009 -1984.4728 532.6718 276.91 -2473.30 342 -1452.9533 -1991.7367 538.7835 280.09 -2592.11 343 -1452.4307 -2007.0653 554.6346 288.33 -512.35 344 -1450.8788 -1998.1626 547.2838 284.51 1023.68 345 -1455.1536 -2006.2764 551.1228 286.50 -733.11 346 -1460.8155 -2000.6750 539.8595 280.65 -3214.13 347 -1458.3491 -2017.6875 559.3384 290.77 -2416.15 348 -1460.4537 -2029.2111 568.7573 295.67 265.84 349 -1465.7586 -2022.1079 556.3492 289.22 1053.39 350 -1471.5714 -2014.1410 542.5696 282.06 -1469.13 Instantaneous Values for Frame Saved at 350 Dynamics Steps Current Time 0.7000 Picosecond Current Potential -2014.1410 Kcal/mole Current Kinetic 542.5696 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 7 Coordinate File cationc.arc 351 -1469.2173 -2007.1726 537.9553 279.66 -3110.66 352 -1467.4295 -2013.6611 546.2317 283.96 -1451.94 353 -1467.1418 -2009.9289 542.7871 282.17 1198.92 354 -1462.2027 -2003.2285 541.0258 281.25 1100.43 355 -1463.5900 -1991.1081 527.5181 274.23 -1852.75 356 -1464.4032 -1991.7745 527.3712 274.16 -2966.38 357 -1463.6210 -2005.5649 541.9440 281.73 -415.52 358 -1462.0131 -2008.4463 546.4331 284.07 2024.90 359 -1460.1979 -1997.8947 537.6969 279.52 693.64 360 -1461.0637 -1995.4738 534.4100 277.82 -2617.75 361 -1460.4368 -1998.3608 537.9239 279.64 -2951.75 362 -1458.7860 -2016.3750 557.5890 289.87 179.34 363 -1463.4696 -2019.5432 556.0735 289.08 2019.77 364 -1466.1261 -2018.9058 552.7797 287.37 -282.45 365 -1468.4168 -2020.3010 551.8842 286.90 -3702.71 366 -1464.0060 -2024.6975 560.6915 291.48 -2880.47 367 -1466.8802 -2032.2200 565.3398 293.89 659.46 368 -1466.0642 -2016.9095 550.8453 286.36 1835.08 369 -1470.1645 -2004.6710 534.5064 277.87 -1231.54 370 -1467.3193 -1994.0780 526.7587 273.84 -3778.63 371 -1464.4695 -2005.1254 540.6559 281.06 -1795.83 372 -1462.7541 -2006.3502 543.5961 282.59 1796.75 373 -1465.3384 -1995.8903 530.5519 275.81 1874.08 374 -1468.3793 -1993.9390 525.5597 273.21 -1977.21 375 -1466.6175 -1996.7545 530.1371 275.59 -3704.59 376 -1460.0425 -2017.4535 557.4110 289.77 -722.68 377 -1461.6431 -2014.7103 553.0672 287.51 2721.24 378 -1462.8018 -2009.7848 546.9830 284.35 1335.33 379 -1467.6505 -1990.9506 523.3001 272.04 -2595.94 380 -1463.3876 -2010.8069 547.4193 284.58 -2932.56 381 -1460.3431 -2018.3757 558.0326 290.10 503.90 382 -1463.0631 -2009.8391 546.7761 284.24 2846.60 383 -1463.6030 -2006.0315 542.4285 281.98 -46.65 384 -1466.4776 -1995.7781 529.3005 275.16 -3343.35 385 -1460.8844 -2026.8065 565.9221 294.20 -2307.73 386 -1457.3366 -2022.8691 565.5325 293.99 1592.06 387 -1457.6135 -2025.8490 568.2355 295.40 2304.49 388 -1462.7157 -2006.4015 543.6858 282.64 -1625.23 389 -1462.8573 -2013.7929 550.9356 286.41 -3663.79 390 -1460.6312 -2037.1800 576.5487 299.72 -1617.52 391 -1458.3785 -2023.8163 565.4378 293.95 1880.83 392 -1458.5940 -2028.3488 569.7548 296.19 937.73 393 -1458.9854 -1996.0489 537.0636 279.20 -2654.23 394 -1453.9231 -2018.6022 564.6791 293.55 -3268.64 395 -1448.9545 -2025.6621 576.7076 299.80 -391.87 396 -1445.5561 -2016.1005 570.5444 296.60 2264.44 397 -1450.9850 -2014.3851 563.4001 292.89 -287.21 398 -1449.7717 -1990.9470 541.1753 281.33 -3166.18 399 -1450.3026 -2027.1540 576.8513 299.88 -2695.78 400 -1445.7504 -2017.0943 571.3439 297.02 714.63 Average Values for the Last 100 Out of 400 Dynamics Steps Simulation Time 0.8000 Picosecond Total Energy -1461.9691 Kcal/mole (+/- 7.2915) Potential Energy -2011.7278 Kcal/mole (+/- 13.7887) Kinetic Energy 549.7586 Kcal/mole (+/- 13.3494) Temperature 285.79 Kelvin (+/- 6.94) Pressure -774.75 Atmosphere (+/- 1859.28) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 400 Dynamics Steps Current Time 0.8000 Picosecond Current Potential -2017.0943 Kcal/mole Current Kinetic 571.3439 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 8 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 401 -1445.7316 -2029.9759 584.2443 303.72 1906.44 402 -1448.7149 -2006.7688 558.0539 290.11 -1501.02 403 -1446.4342 -2002.6470 556.2128 289.15 -3205.92 404 -1438.6033 -2025.6190 587.0157 305.16 -1670.55 405 -1438.4848 -1998.2493 559.7646 291.00 1772.31 406 -1440.8324 -2018.4792 577.6468 300.29 1168.29 407 -1442.7405 -1976.8530 534.1126 277.66 -1987.95 408 -1444.2138 -2000.0106 555.7968 288.93 -2456.27 409 -1445.6658 -1997.1692 551.5033 286.70 -115.05 410 -1441.7370 -1988.1815 546.4445 284.07 2561.06 411 -1446.0479 -2001.5108 555.4629 288.76 238.86 412 -1446.7094 -1972.3487 525.6393 273.26 -2273.11 413 -1446.0063 -2015.7167 569.7104 296.17 -2112.61 414 -1441.4998 -1996.4795 554.9797 288.51 518.09 415 -1442.0066 -1999.7359 557.7293 289.94 1635.89 416 -1442.6964 -1992.5337 549.8373 285.84 -1328.08 417 -1439.4665 -1988.5220 549.0555 285.43 -2537.84 418 -1435.9413 -2017.5195 581.5782 302.34 -1678.82 419 -1435.5753 -1982.9774 547.4021 284.57 774.58 420 -1433.1949 -2005.3116 572.1167 297.42 555.23 421 -1431.3976 -1980.4000 549.0025 285.40 -1993.86 422 -1428.3707 -2009.9770 581.6062 302.35 -2143.77 423 -1425.8387 -2027.0007 601.1620 312.52 -990.18 424 -1429.3702 -1995.4006 566.0305 294.25 593.22 425 -1426.3086 -2010.4073 584.0987 303.65 -888.70 426 -1427.0003 -1976.8469 549.8466 285.84 -2260.04 427 -1429.7601 -2012.0185 582.2584 302.69 -1496.49 428 -1428.3365 -1995.9125 567.5759 295.06 308.32 429 -1427.4568 -1994.0303 566.5735 294.54 966.67 430 -1423.4434 -1988.7925 565.3490 293.90 -1451.40 431 -1426.9489 -1980.7933 553.8444 287.92 -1470.11 432 -1429.7689 -2023.0502 593.2813 308.42 -70.49 433 -1430.8281 -2003.2879 572.4597 297.60 1024.69 434 -1431.6091 -2011.6009 579.9918 301.51 -110.58 435 -1429.2653 -1986.8529 557.5876 289.86 -2095.95 436 -1430.3470 -1998.0602 567.7133 295.13 -1169.83 437 -1430.7534 -2011.2772 580.5237 301.79 523.25 438 -1431.6268 -1995.6268 564.0000 293.20 984.80 439 -1431.7581 -2016.0424 584.2842 303.74 -1477.44 440 -1430.3203 -1998.3684 568.0481 295.30 -2828.32 441 -1425.8889 -2020.9114 595.0225 309.33 -993.02 442 -1426.3112 -2028.3605 602.0494 312.98 952.73 443 -1426.8499 -2024.8642 598.0143 310.88 386.36 444 -1425.3081 -2025.1542 599.8461 311.83 -2252.88 445 -1424.9248 -2016.5192 591.5945 307.54 -2519.36 446 -1422.7902 -2022.9142 600.1240 311.98 -217.42 447 -1425.4427 -2018.9546 593.5119 308.54 1796.20 448 -1421.8539 -2012.9930 591.1390 307.31 636.75 449 -1424.0007 -2003.0784 579.0778 301.04 -2346.19 450 -1423.7163 -2000.4998 576.7835 299.84 -1953.30 Instantaneous Values for Frame Saved at 450 Dynamics Steps Current Time 0.9000 Picosecond Current Potential -2000.4998 Kcal/mole Current Kinetic 576.7835 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 9 Coordinate File cationc.arc 451 -1425.1255 -2001.4134 576.2879 299.59 1238.20 452 -1423.2991 -2001.3075 578.0084 300.48 2291.55 453 -1424.4716 -1997.9163 573.4447 298.11 127.96 454 -1424.8348 -1998.6545 573.8197 298.30 -2153.34 455 -1420.6864 -1988.7751 568.0887 295.32 -847.58 456 -1419.0613 -2006.0803 587.0190 305.16 2052.10 457 -1422.9664 -1993.0818 570.1154 296.38 2155.28 458 -1426.6691 -2001.5166 574.8476 298.84 -529.15 459 -1429.6704 -2006.8895 577.2191 300.07 -2345.12 460 -1432.3893 -1994.7987 562.4094 292.37 -178.91 461 -1429.0337 -2013.4107 584.3770 303.79 2152.79 462 -1430.9549 -2001.1283 570.1734 296.41 1698.69 463 -1437.4558 -2021.5267 584.0709 303.63 -1167.14 464 -1436.5038 -2019.5678 583.0641 303.11 -2626.68 465 -1434.3402 -2022.9553 588.6151 305.99 -341.65 466 -1431.3791 -2021.5340 590.1550 306.79 1454.10 467 -1429.6184 -2014.2346 584.6162 303.92 759.43 468 -1427.2242 -2030.5770 603.3528 313.66 -2451.47 469 -1428.9895 -2002.9765 573.9870 298.39 -2983.77 470 -1423.5880 -2017.3755 593.7875 308.68 -281.16 471 -1423.6666 -1985.1792 561.5127 291.91 1451.00 472 -1423.3484 -1997.1543 573.8059 298.30 251.87 473 -1421.7993 -2005.5412 583.7419 303.46 -2843.20 474 -1421.5374 -1991.0961 569.5587 296.09 -2361.30 475 -1422.7414 -2015.9075 593.1661 308.36 -205.46 476 -1423.7729 -1985.4614 561.6885 292.00 1156.61 477 -1425.7458 -2016.7419 590.9960 307.23 -1020.65 478 -1425.3991 -2006.1201 580.7210 301.89 -3469.37 479 -1425.0174 -2017.0969 592.0796 307.80 -2189.70 480 -1421.0579 -1999.7541 578.6962 300.84 -247.07 481 -1421.8415 -1982.7154 560.8738 291.57 868.59 482 -1425.9081 -2005.7918 579.8837 301.46 -1387.56 483 -1425.8162 -1975.2200 549.4038 285.61 -2615.68 484 -1423.4445 -1998.0827 574.6382 298.73 -1399.19 485 -1419.5535 -1962.5610 543.0076 282.29 605.02 486 -1420.3393 -1970.1311 549.7918 285.81 1021.48 487 -1422.7658 -1980.2063 557.4404 289.79 -1411.70 488 -1423.3446 -1971.9859 548.6413 285.21 -1973.71 489 -1420.7436 -1989.8527 569.1091 295.85 -1078.43 490 -1415.6291 -1960.1409 544.5118 283.07 843.27 491 -1414.6280 -1981.0093 566.3813 294.44 563.15 492 -1414.5137 -1970.5050 555.9913 289.03 -1566.68 493 -1415.2014 -1987.2274 572.0260 297.37 -2175.03 494 -1413.9712 -1983.1788 569.2076 295.91 -1229.58 495 -1412.0891 -1970.6288 558.5397 290.36 547.08 496 -1411.6962 -1985.9402 574.2441 298.52 -246.48 497 -1409.4758 -1975.1379 565.6622 294.06 -1759.18 498 -1406.1015 -1996.4590 590.3574 306.90 -1858.57 499 -1404.5084 -1984.1031 579.5947 301.31 -605.69 500 -1404.8190 -1979.2655 574.4465 298.63 536.98 Average Values for the Last 100 Out of 500 Dynamics Steps Simulation Time 1.0000 Picosecond Total Energy -1427.8864 Kcal/mole (+/- 9.4316) Potential Energy -1999.9252 Kcal/mole (+/- 16.5741) Kinetic Energy 572.0388 Kcal/mole (+/- 16.2324) Temperature 297.38 Kelvin (+/- 8.44) Pressure -580.68 Atmosphere (+/- 1522.16) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 500 Dynamics Steps Current Time 1.0000 Picosecond Current Potential -1979.2655 Kcal/mole Current Kinetic 574.4465 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 10 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 501 -1401.2699 -1978.1776 576.9077 299.91 -356.14 502 -1403.4761 -1969.2763 565.8002 294.13 -1264.87 503 -1406.5800 -1985.6709 579.0908 301.04 -1402.79 504 -1405.3319 -1969.1621 563.8302 293.11 -171.07 505 -1406.1037 -1970.8619 564.7583 293.59 370.47 506 -1407.1991 -1961.1340 553.9349 287.97 -644.55 507 -1407.9153 -1964.3597 556.4444 289.27 -925.87 508 -1409.8680 -1976.1350 566.2670 294.38 -814.61 509 -1407.2122 -1969.0603 561.8481 292.08 62.73 510 -1409.1765 -1983.6804 574.5039 298.66 -171.24 511 -1410.2038 -1957.0122 546.8084 284.26 -822.28 512 -1410.1488 -1977.6649 567.5162 295.03 -931.80 513 -1401.3756 -1976.3513 574.9757 298.90 -685.40 514 -1404.9072 -1969.2707 564.3635 293.39 94.19 515 -1404.6643 -1976.6513 571.9870 297.35 -415.98 516 -1407.0539 -1952.1634 545.1095 283.38 -790.18 517 -1411.7241 -1966.5000 554.7759 288.40 -1088.98 518 -1410.9364 -1956.7518 545.8154 283.74 -463.26 519 -1409.3015 -1974.4765 565.1750 293.81 373.35 520 -1409.4669 -1973.1756 563.7087 293.05 -551.24 521 -1409.7553 -1973.9858 564.2305 293.32 -1375.98 522 -1405.9078 -1989.6691 583.7613 303.47 -1614.56 523 -1409.1564 -1980.7825 571.6261 297.16 -309.21 524 -1408.6608 -1998.7971 590.1363 306.79 -49.16 525 -1407.4805 -1979.0155 571.5349 297.12 -1309.31 526 -1407.2654 -1984.5806 577.3152 300.12 -2358.29 527 -1407.7614 -1970.1956 562.4342 292.38 -2175.36 528 -1406.0961 -1964.6669 558.5707 290.38 -235.36 529 -1403.6854 -1973.2920 569.6066 296.11 -97.29 530 -1403.3164 -1957.9053 554.5889 288.31 -1577.08 531 -1402.9577 -1968.6115 565.6537 294.06 -2813.63 532 -1400.1282 -1954.8011 554.6729 288.35 -1638.55 533 -1398.7516 -1962.7358 563.9842 293.19 142.09 534 -1396.1476 -1961.8143 565.6667 294.06 -190.75 535 -1396.0401 -1970.6734 574.6333 298.73 -1790.44 536 -1399.4419 -1972.2128 572.7709 297.76 -2811.45 537 -1399.7352 -1968.9411 569.2059 295.90 -1428.20 538 -1397.8400 -1976.8665 579.0265 301.01 173.07 539 -1397.6447 -1980.6117 582.9670 303.06 -186.21 540 -1396.1747 -1984.8833 588.7086 306.04 -2013.76 541 -1393.8927 -1977.3753 583.4826 303.33 -2433.80 542 -1392.0634 -1974.4771 582.4137 302.77 -688.37 543 -1390.9683 -1965.5303 574.5620 298.69 1108.48 544 -1393.8524 -1971.1046 577.2522 300.09 620.49 545 -1400.2850 -1960.5898 560.3048 291.28 -1397.17 546 -1398.9812 -1957.6054 558.6242 290.40 -1968.90 547 -1393.5357 -1944.8177 551.2821 286.59 163.52 548 -1395.2421 -1946.7919 551.5498 286.73 2412.68 549 -1392.5889 -1962.0423 569.4534 296.03 927.53 550 -1395.4524 -1953.8801 558.4277 290.30 -1487.50 Instantaneous Values for Frame Saved at 550 Dynamics Steps Current Time 1.1000 Picosecond Current Potential -1953.8801 Kcal/mole Current Kinetic 558.4277 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 11 Coordinate File cationc.arc 551 -1395.2956 -1972.7301 577.4345 300.18 -1692.72 552 -1396.5973 -1955.8044 559.2070 290.71 863.21 553 -1396.4024 -1970.4147 574.0123 298.40 2635.70 554 -1395.3964 -1964.5738 569.1774 295.89 462.58 555 -1394.6601 -1965.1599 570.4997 296.58 -1877.98 556 -1391.8995 -1981.2610 589.3615 306.38 -1706.27 557 -1392.0591 -1955.3430 563.2839 292.83 1544.37 558 -1393.8195 -1974.7300 580.9104 301.99 2243.17 559 -1399.1026 -1956.9438 557.8412 290.00 -576.32 560 -1398.5846 -1970.4783 571.8936 297.30 -2434.71 561 -1396.5274 -1966.1127 569.5853 296.10 -1080.17 562 -1394.9225 -1954.6665 559.7440 290.99 2185.62 563 -1392.5162 -1969.1799 576.6638 299.78 1620.51 564 -1393.2152 -1951.6498 558.4347 290.30 -1236.57 565 -1394.0468 -1972.4651 578.4183 300.69 -2727.62 566 -1385.5073 -1964.4494 578.9422 300.97 -538.19 567 -1384.6553 -1967.0505 582.3952 302.76 2489.19 568 -1386.0343 -1978.9952 592.9610 308.25 1147.75 569 -1384.1948 -1974.3071 590.1123 306.77 -1966.50 570 -1388.6137 -1984.6108 595.9972 309.83 -2860.85 571 -1383.7200 -1965.6811 581.9611 302.54 53.47 572 -1382.8917 -1959.8410 576.9493 299.93 2684.58 573 -1384.8330 -1959.6356 574.8026 298.81 733.57 574 -1385.6950 -1959.0728 573.3779 298.07 -2569.17 575 -1385.3659 -1973.9684 588.6025 305.99 -2839.91 576 -1380.3754 -1957.0859 576.7105 299.81 518.48 577 -1375.7749 -1970.0850 594.3100 308.95 2298.63 578 -1374.6928 -1971.1868 596.4940 310.09 -447.53 579 -1378.2596 -1983.1885 604.9290 314.48 -3275.57 580 -1378.6077 -2001.1518 622.5442 323.63 -2730.19 581 -1380.8306 -1978.1092 597.2787 310.50 579.11 582 -1380.5269 -1987.5497 607.0228 315.56 1456.53 583 -1384.7392 -1965.1257 580.3865 301.72 -1159.91 584 -1383.8018 -1968.4575 584.6558 303.94 -2880.06 585 -1376.6642 -1967.7425 591.0783 307.27 -1450.14 586 -1374.2514 -1944.7218 570.4703 296.56 1658.56 587 -1375.3029 -1955.0553 579.7524 301.39 941.53 588 -1374.1878 -1941.8255 567.6377 295.09 -1638.76 589 -1371.3236 -1966.6311 595.3075 309.47 -2385.93 590 -1368.5517 -1951.7295 583.1777 303.17 -547.27 591 -1371.0387 -1955.0226 583.9839 303.59 1356.97 592 -1376.5457 -1952.8522 576.3066 299.60 -417.20 593 -1376.7663 -1945.2807 568.5144 295.55 -2115.58 594 -1375.8112 -1974.3250 598.5138 311.14 -2272.70 595 -1372.2906 -1941.1474 568.8568 295.72 -63.84 596 -1373.7146 -1963.6403 589.9257 306.68 683.49 597 -1371.2916 -1942.3922 571.1006 296.89 -1096.27 598 -1370.6499 -1961.5099 590.8601 307.16 -2019.08 599 -1372.6625 -1968.8509 596.1884 309.93 -1402.23 600 -1370.3852 -1947.5385 577.1534 300.04 1045.55 Average Values for the Last 100 Out of 600 Dynamics Steps Simulation Time 1.2000 Picosecond Total Energy -1393.1033 Kcal/mole (+/- 12.4212) Potential Energy -1967.2812 Kcal/mole (+/- 11.9788) Kinetic Energy 574.1780 Kcal/mole (+/- 14.1445) Temperature 298.49 Kelvin (+/- 7.35) Pressure -578.09 Atmosphere (+/- 1444.06) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 600 Dynamics Steps Current Time 1.2000 Picosecond Current Potential -1947.5385 Kcal/mole Current Kinetic 577.1534 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 12 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 601 -1369.6906 -1963.2206 593.5300 308.55 587.55 602 -1366.1916 -1937.4901 571.2986 296.99 -828.26 603 -1364.9382 -1967.4923 602.5541 313.24 -1611.97 604 -1364.2710 -1938.8486 574.5776 298.70 -341.24 605 -1365.5588 -1944.7203 579.1615 301.08 1764.95 606 -1369.2705 -1943.9025 574.6320 298.73 605.92 607 -1370.8980 -1945.1937 574.2957 298.55 -841.84 608 -1370.9441 -1974.0954 603.1514 313.55 -1567.69 609 -1372.2692 -1943.5241 571.2549 296.97 310.03 610 -1372.3914 -1964.1609 591.7695 307.63 1486.17 611 -1372.0741 -1941.9285 569.8544 296.24 221.58 612 -1373.0282 -1956.3603 583.3320 303.25 -1114.23 613 -1372.7216 -1949.8481 577.1265 300.02 -1311.90 614 -1369.6817 -1917.5842 547.9025 284.83 973.44 615 -1368.6268 -1926.9819 558.3551 290.26 1613.21 616 -1369.2302 -1910.5981 541.3679 281.43 336.48 617 -1369.0083 -1931.9085 562.9002 292.63 -1337.03 618 -1369.6744 -1920.1157 550.4412 286.15 -1000.70 619 -1369.2831 -1922.3276 553.0444 287.50 1283.43 620 -1370.4431 -1925.0455 554.6024 288.31 1705.92 621 -1375.9815 -1941.4819 565.5005 293.98 139.40 622 -1378.9940 -1956.5211 577.5271 300.23 -2030.70 623 -1381.6286 -1946.0640 564.4354 293.42 -1093.17 624 -1377.9640 -1949.7288 571.7648 297.23 1504.03 625 -1375.7353 -1940.8810 565.1457 293.79 2019.48 626 -1380.6057 -1954.3678 573.7620 298.27 -320.73 627 -1378.4968 -1949.5328 571.0360 296.86 -2129.74 628 -1373.7031 -1942.7732 569.0700 295.83 -670.51 629 -1370.9068 -1936.8475 565.9408 294.21 1831.38 630 -1371.6671 -1938.5945 566.9275 294.72 1824.74 631 -1375.0678 -1954.9679 579.9001 301.46 -1150.89 632 -1372.9134 -1956.0694 583.1560 303.16 -2768.06 633 -1372.2661 -1950.4547 578.1886 300.57 -956.92 634 -1371.6960 -1946.8104 575.1144 298.98 1708.70 635 -1378.1891 -1954.9655 576.7764 299.84 1123.80 636 -1373.2141 -1952.3149 579.1007 301.05 -1995.15 637 -1371.0854 -1949.4081 578.3227 300.64 -3018.52 638 -1370.7910 -1946.9644 576.1734 299.53 -448.49 639 -1375.7367 -1947.0900 571.3533 297.02 1938.46 640 -1381.2232 -1954.6342 573.4110 298.09 609.89 641 -1383.0044 -1952.9891 569.9847 296.31 -2418.34 642 -1382.1715 -1959.8731 577.7016 300.32 -2619.60 643 -1378.8452 -1956.1217 577.2765 300.10 302.20 644 -1380.1326 -1958.7396 578.6070 300.79 1908.01 645 -1382.8151 -1960.5359 577.7207 300.33 -373.83 646 -1388.6296 -1956.9444 568.3148 295.44 -2991.39 647 -1383.0024 -1962.8384 579.8360 301.43 -2415.91 648 -1380.5378 -1960.1971 579.6593 301.34 631.09 649 -1387.3700 -1970.1551 582.7851 302.96 1526.22 650 -1387.4133 -1963.4092 575.9960 299.43 -1157.02 Instantaneous Values for Frame Saved at 650 Dynamics Steps Current Time 1.3000 Picosecond Current Potential -1963.4092 Kcal/mole Current Kinetic 575.9960 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 13 Coordinate File cationc.arc 651 -1389.3913 -1966.0671 576.6758 299.79 -3116.77 652 -1389.8582 -1976.4647 586.6065 304.95 -1970.47 653 -1390.3979 -1969.9157 579.5178 301.27 593.01 654 -1388.8001 -1974.4054 585.6053 304.43 565.93 655 -1390.4133 -1960.5800 570.1666 296.40 -1953.12 656 -1389.9204 -1965.8317 575.9113 299.39 -3138.83 657 -1385.1078 -1965.6982 580.5905 301.82 -1325.98 658 -1378.8045 -1955.4606 576.6562 299.78 1167.04 659 -1377.3584 -1957.7445 580.3861 301.72 236.23 660 -1374.2047 -1941.7606 567.5558 295.05 -1795.54 661 -1374.0346 -1957.2189 583.1843 303.17 -2139.15 662 -1377.6574 -1956.3650 578.7076 300.84 -336.35 663 -1381.6043 -1972.1856 590.5813 307.02 759.87 664 -1379.7607 -1962.8023 583.0416 303.10 -849.95 665 -1376.4813 -1964.8766 588.3953 305.88 -2067.38 666 -1373.7727 -1983.3000 609.5273 316.87 -1907.51 667 -1372.6111 -1971.5139 598.9028 311.34 -251.21 668 -1373.2116 -1985.1262 611.9145 318.11 -319.49 669 -1372.7014 -1947.3189 574.6175 298.72 -1637.80 670 -1375.7633 -1958.0487 582.2854 302.70 -1932.79 671 -1373.6875 -1948.4137 574.7262 298.77 -1003.09 672 -1377.4509 -1944.4325 566.9817 294.75 179.79 673 -1376.6282 -1952.5286 575.9004 299.38 -857.13 674 -1378.4506 -1923.2361 544.7855 283.21 -1347.24 675 -1380.6253 -1948.2938 567.6685 295.11 -1202.40 676 -1377.4608 -1940.5527 563.0919 292.73 -401.62 677 -1380.7879 -1957.8141 577.0262 299.97 -98.34 678 -1383.3973 -1950.4243 567.0269 294.77 -1467.73 679 -1384.3000 -1946.1433 561.8432 292.08 -1573.19 680 -1390.5377 -1965.4149 574.8772 298.85 -1257.70 681 -1386.1793 -1954.7577 568.5785 295.58 -257.06 682 -1386.4652 -1977.4675 591.0024 307.24 -761.01 683 -1385.2165 -1953.3456 568.1291 295.34 -1640.98 684 -1388.2967 -1964.7447 576.4480 299.67 -1119.34 685 -1393.4757 -1966.9454 573.4697 298.12 -296.07 686 -1395.3063 -1969.0148 573.7085 298.25 169.20 687 -1397.3336 -1976.8549 579.5213 301.27 -1171.85 688 -1396.0734 -1961.0601 564.9867 293.71 -1364.98 689 -1396.9720 -1980.9613 583.9893 303.59 -474.04 690 -1396.6163 -1972.1170 575.5007 299.18 367.11 691 -1396.5821 -1980.0452 583.4630 303.32 -221.24 692 -1390.3195 -1965.8519 575.5324 299.19 -1462.82 693 -1391.4839 -1970.5056 579.0218 301.01 -912.52 694 -1388.9885 -1979.4454 590.4569 306.95 232.91 695 -1387.0975 -1970.3532 583.2557 303.21 793.35 696 -1386.8094 -1978.4265 591.6171 307.56 -653.64 697 -1388.1043 -1953.9472 565.8430 294.16 -1526.18 698 -1390.7864 -1968.2425 577.4561 300.19 -588.75 699 -1393.4413 -1958.0786 564.6372 293.53 817.25 700 -1386.7461 -1963.7366 576.9905 299.95 775.89 Average Values for the Last 100 Out of 700 Dynamics Steps Simulation Time 1.4000 Picosecond Total Energy -1379.6946 Kcal/mole (+/- 8.4512) Potential Energy -1955.3346 Kcal/mole (+/- 15.0259) Kinetic Energy 575.6401 Kcal/mole (+/- 11.8088) Temperature 299.25 Kelvin (+/- 6.14) Pressure -503.01 Atmosphere (+/- 1320.71) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 700 Dynamics Steps Current Time 1.4000 Picosecond Current Potential -1963.7366 Kcal/mole Current Kinetic 576.9905 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 14 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 701 -1388.3989 -1947.9950 559.5960 290.91 -1010.75 702 -1385.3415 -1953.2079 567.8664 295.21 -1094.85 703 -1387.4442 -1971.3637 583.9195 303.55 41.45 704 -1385.3198 -1971.3068 585.9870 304.63 1345.39 705 -1382.9788 -1982.7582 599.7794 311.80 320.32 706 -1384.4268 -1961.6502 577.2233 300.07 -1181.88 707 -1386.1160 -1980.6678 594.5519 309.08 -994.24 708 -1386.9916 -1985.0444 598.0528 310.90 504.56 709 -1390.7407 -1987.2445 596.5038 310.10 1159.19 710 -1392.6570 -1971.8719 579.2149 301.11 -770.76 711 -1391.7737 -1957.4582 565.6845 294.07 -1675.12 712 -1389.8789 -1975.5843 585.7054 304.48 -655.42 713 -1389.0481 -1968.6465 579.5984 301.31 971.80 714 -1382.9994 -1974.3917 591.3923 307.44 719.43 715 -1384.8317 -1960.0562 575.2244 299.03 -1043.44 716 -1390.6496 -1960.3579 569.7083 296.17 -1470.91 717 -1387.4213 -1973.0199 585.5985 304.43 -231.53 718 -1388.6417 -1974.6182 585.9764 304.62 1002.29 719 -1390.4756 -1970.1540 579.6784 301.35 -25.76 720 -1390.9161 -1954.1937 563.2776 292.82 -1475.31 721 -1393.4778 -1959.4698 565.9920 294.23 -1169.92 722 -1393.2838 -1966.3526 573.0688 297.91 329.11 723 -1388.2110 -1972.7604 584.5494 303.88 800.06 724 -1391.5839 -1961.8469 570.2630 296.45 -375.83 725 -1393.6736 -1967.9937 574.3201 298.56 -1672.42 726 -1394.4628 -1971.7859 577.3231 300.12 -1309.97 727 -1391.6038 -1985.3721 593.7682 308.67 105.52 728 -1392.9471 -1982.4321 589.4849 306.45 -254.64 729 -1397.1430 -1967.3898 570.2468 296.45 -1566.31 730 -1391.9124 -1971.5206 579.6081 301.31 -2227.40 731 -1384.3411 -1955.7711 571.4300 297.06 -943.46 732 -1381.8311 -1975.4274 593.5963 308.58 -198.12 733 -1378.6968 -1951.3254 572.6286 297.68 -1059.80 734 -1379.2878 -1950.1057 570.8178 296.74 -2073.56 735 -1381.1015 -1942.7198 561.6182 291.96 -2460.17 736 -1381.9388 -1942.3245 560.3857 291.32 -773.84 737 -1381.0147 -1967.1981 586.1834 304.73 -460.90 738 -1381.4838 -1943.5810 562.0972 292.21 -1493.40 739 -1380.8453 -1963.5939 582.7486 302.94 -2861.51 740 -1376.7978 -1947.4732 570.6754 296.67 -2422.69 741 -1377.8206 -1964.8902 587.0696 305.19 -626.98 742 -1379.3776 -1972.0367 592.6592 308.10 -1171.00 743 -1381.9481 -1963.1912 581.2431 302.16 -2351.82 744 -1384.3759 -1978.7331 594.3572 308.98 -3725.41 745 -1384.1642 -1952.0036 567.8394 295.19 -2505.14 746 -1384.3213 -1985.5693 601.2481 312.56 -897.53 747 -1383.2232 -1966.5586 583.3354 303.25 -1530.86 748 -1382.7814 -1968.7697 585.9883 304.63 -3207.67 749 -1384.4178 -1967.8782 583.4605 303.31 -4245.80 750 -1378.7071 -1954.4772 575.7701 299.32 -1808.41 Instantaneous Values for Frame Saved at 750 Dynamics Steps Current Time 1.5000 Picosecond Current Potential -1954.4772 Kcal/mole Current Kinetic 575.7701 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 15 Coordinate File cationc.arc 751 -1379.8740 -1976.7240 596.8499 310.28 -499.78 752 -1379.5242 -1955.7534 576.2292 299.56 -1605.47 753 -1382.0610 -1966.8744 584.8135 304.02 -3793.70 754 -1379.3605 -1947.9904 568.6299 295.61 -3558.78 755 -1379.5674 -1958.9118 579.3444 301.18 -852.81 756 -1378.0418 -1961.8662 583.8244 303.50 -186.93 757 -1372.4573 -1953.1721 580.7148 301.89 -1964.67 758 -1374.1368 -1951.4263 577.2895 300.11 -3969.77 759 -1374.6454 -1942.0863 567.4409 294.99 -2525.90 760 -1371.1133 -1955.1511 584.0378 303.61 -172.39 761 -1366.0114 -1942.4811 576.4697 299.68 -266.04 762 -1364.5798 -1947.5178 582.9380 303.04 -2154.42 763 -1365.9628 -1942.6591 576.6963 299.80 -2821.35 764 -1365.0656 -1950.1455 585.0799 304.16 -1274.51 765 -1367.6982 -1953.4912 585.7930 304.53 114.42 766 -1371.2539 -1961.4097 590.1558 306.80 -381.93 767 -1373.3583 -1956.2598 582.9014 303.02 -2133.14 768 -1372.2819 -1959.9925 587.7106 305.52 -2368.84 769 -1374.8351 -1957.2729 582.4377 302.78 -1191.16 770 -1371.6862 -1956.9935 585.3073 304.27 -147.61 771 -1373.8983 -1959.2756 585.3773 304.31 -895.18 772 -1376.7989 -1955.2797 578.4807 300.73 -1929.02 773 -1379.8647 -1968.8196 588.9550 306.17 -2470.82 774 -1379.0484 -1960.7777 581.7293 302.41 -1575.20 775 -1374.8683 -1977.3331 602.4648 313.19 -633.11 776 -1374.3240 -1967.6656 593.3416 308.45 -928.30 777 -1379.4782 -1979.3759 599.8977 311.86 -2103.67 778 -1377.6129 -1978.6272 601.0143 312.44 -2885.06 779 -1377.5320 -1969.7547 592.2226 307.87 -1376.64 780 -1378.6321 -1970.9669 592.3348 307.93 -223.82 781 -1378.2290 -1949.9386 571.7096 297.21 -353.23 782 -1376.9834 -1966.9544 589.9710 306.70 -1974.71 783 -1375.7321 -1954.9903 579.2582 301.13 -2466.48 784 -1375.6445 -1960.1798 584.5354 303.87 -575.19 785 -1377.3799 -1958.6853 581.3054 302.19 710.09 786 -1378.7960 -1954.7318 575.9358 299.40 83.96 787 -1378.8190 -1973.8124 594.9934 309.31 -1894.79 788 -1380.4611 -1964.7271 584.2660 303.73 -1627.72 789 -1380.5228 -1976.5814 596.0586 309.86 262.18 790 -1380.9212 -1956.3872 575.4660 299.16 1209.43 791 -1381.9650 -1959.7218 577.7569 300.35 286.66 792 -1385.4354 -1963.2932 577.8578 300.40 -1754.25 793 -1380.4591 -1951.6247 571.1656 296.92 -892.91 794 -1382.8997 -1953.8901 570.9904 296.83 936.47 795 -1384.3081 -1933.6099 549.3018 285.56 1560.72 796 -1384.3615 -1955.6101 571.2486 296.97 -190.41 797 -1380.8032 -1956.1562 575.3530 299.10 -1799.25 798 -1381.4064 -1967.3876 585.9812 304.63 -830.99 799 -1381.0275 -1970.8388 589.8113 306.62 679.14 800 -1385.7994 -1979.6461 593.8467 308.71 631.58 Average Values for the Last 100 Out of 800 Dynamics Steps Simulation Time 1.6000 Picosecond Total Energy -1381.6135 Kcal/mole (+/- 6.9015) Potential Energy -1962.9696 Kcal/mole (+/- 11.4955) Kinetic Energy 581.3561 Kcal/mole (+/- 10.5198) Temperature 302.22 Kelvin (+/- 5.47) Pressure -1045.01 Atmosphere (+/- 1261.98) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 800 Dynamics Steps Current Time 1.6000 Picosecond Current Potential -1979.6461 Kcal/mole Current Kinetic 593.8467 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 16 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 801 -1386.9098 -2003.8948 616.9850 320.74 -1532.37 802 -1385.0798 -2004.5457 619.4659 322.03 -2517.08 803 -1387.5208 -2009.0748 621.5540 323.12 -1414.37 804 -1385.7804 -1987.8010 602.0206 312.96 371.15 805 -1387.8855 -1992.6093 604.7238 314.37 411.26 806 -1379.3554 -1995.6662 616.3108 320.39 -1465.69 807 -1380.5862 -1984.5355 603.9492 313.97 -2002.29 808 -1378.1781 -1973.8962 595.7180 309.69 -526.58 809 -1377.5215 -1957.5042 579.9827 301.51 1221.32 810 -1381.6469 -1963.2969 581.6499 302.37 709.25 811 -1382.8243 -1962.0607 579.2364 301.12 -1404.28 812 -1383.2836 -1964.2016 580.9180 301.99 -1814.77 813 -1381.3094 -1955.1857 573.8763 298.33 48.57 814 -1385.8622 -1947.9832 562.1210 292.22 1744.36 815 -1383.9526 -1966.5165 582.5639 302.85 355.02 816 -1385.3266 -1969.4375 584.1109 303.65 -1955.84 817 -1385.2649 -1976.9759 591.7110 307.60 -1877.08 818 -1384.1858 -1967.9675 583.7816 303.48 421.91 819 -1378.3659 -1979.6845 601.3187 312.60 1531.83 820 -1381.7385 -1993.0201 611.2816 317.78 -803.15 821 -1382.1079 -1992.7276 610.6197 317.43 -2764.44 822 -1384.1499 -1995.0982 610.9483 317.60 -2016.29 823 -1389.2736 -1978.1800 588.9064 306.15 528.17 824 -1388.2761 -1984.9102 596.6341 310.16 1120.73 825 -1390.3730 -1975.4870 585.1141 304.17 -986.51 826 -1393.1531 -1980.2176 587.0645 305.19 -2668.74 827 -1390.4998 -1972.7396 582.2398 302.68 -1418.96 828 -1388.2176 -1959.0654 570.8477 296.76 1256.14 829 -1390.6458 -1966.6001 575.9543 299.41 974.72 830 -1392.3476 -1974.2470 581.8994 302.50 -1614.98 831 -1390.5934 -1983.3621 592.7687 308.15 -2739.45 832 -1387.9482 -1982.3468 594.3986 309.00 -982.89 833 -1389.0184 -1973.9845 584.9660 304.10 1171.48 834 -1388.4131 -1977.2659 588.8528 306.12 442.91 835 -1390.0849 -1978.5596 588.4747 305.92 -1878.06 836 -1394.0569 -1978.8629 584.8060 304.01 -2448.90 837 -1392.8879 -1977.2048 584.3169 303.76 -659.37 838 -1394.0319 -1966.1527 572.1208 297.42 1094.59 839 -1397.2886 -1969.7027 572.4141 297.57 73.37 840 -1398.1654 -1976.2043 578.0389 300.50 -2177.56 841 -1399.2216 -1984.8954 585.6737 304.47 -2137.14 842 -1399.8421 -1982.5128 582.6707 302.90 -375.74 843 -1396.5008 -1971.3001 574.7993 298.81 1029.43 844 -1404.2488 -1983.2167 578.9679 300.98 -200.21 845 -1409.3691 -1976.3469 566.9778 294.75 -2115.91 846 -1410.1256 -1986.3495 576.2239 299.55 -1821.25 847 -1406.8621 -1975.3903 568.5282 295.55 -73.43 848 -1404.2681 -1956.7207 552.4526 287.20 1268.35 849 -1407.7685 -1972.5667 564.7982 293.61 -171.59 850 -1409.9233 -1957.1128 547.1895 284.46 -1823.59 Instantaneous Values for Frame Saved at 850 Dynamics Steps Current Time 1.7000 Picosecond Current Potential -1957.1128 Kcal/mole Current Kinetic 547.1895 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 17 Coordinate File cationc.arc 851 -1409.8568 -1979.4134 569.5566 296.09 -1699.38 852 -1408.3974 -1957.5989 549.2015 285.51 146.23 853 -1406.6947 -1961.1264 554.4317 288.22 1387.03 854 -1410.5462 -1978.8926 568.3464 295.46 -755.86 855 -1408.1689 -1974.3678 566.1989 294.34 -2324.71 856 -1408.1990 -1993.3241 585.1251 304.18 -1987.17 857 -1406.3463 -1972.8877 566.5415 294.52 597.14 858 -1408.7085 -1994.9752 586.2666 304.77 1122.37 859 -1412.0190 -1976.6681 564.6491 293.54 -1351.30 860 -1413.3275 -1991.4225 578.0950 300.53 -2621.69 861 -1410.6833 -1985.4859 574.8026 298.81 -1521.34 862 -1410.3496 -1962.5845 552.2349 287.08 1584.69 863 -1407.0227 -1984.2859 577.2632 300.09 1015.70 864 -1410.7700 -1960.1506 549.3806 285.60 -1706.97 865 -1405.6748 -1992.3553 586.6805 304.99 -2665.23 866 -1402.9010 -1967.2322 564.3312 293.37 -421.95 867 -1401.6759 -1976.1382 574.4623 298.64 2002.74 868 -1404.9909 -1980.3341 575.3431 299.09 -119.39 869 -1404.6725 -1969.2255 564.5530 293.49 -2271.14 870 -1402.6897 -1996.3751 593.6854 308.63 -2241.21 871 -1399.9013 -1967.7978 567.8965 295.22 808.86 872 -1401.8964 -1988.9243 587.0280 305.17 1490.06 873 -1402.0537 -1967.3281 565.2745 293.86 -1186.81 874 -1401.3430 -1982.5744 581.2314 302.16 -2614.92 875 -1402.0633 -1985.4996 583.4363 303.30 -1479.10 876 -1406.6588 -1971.6057 564.9469 293.69 1372.99 877 -1412.2963 -1985.8688 573.5725 298.17 643.94 878 -1412.0490 -1959.9079 547.8589 284.81 -1771.76 879 -1412.5808 -1992.3434 579.7626 301.39 -2646.32 880 -1406.3291 -1976.5186 570.1895 296.42 -667.56 881 -1403.8399 -1983.9518 580.1119 301.57 1612.27 882 -1405.2130 -1977.6445 572.4315 297.58 80.70 883 -1406.8561 -1973.4253 566.5692 294.53 -2009.63 884 -1405.2030 -1993.6649 588.4619 305.91 -2528.60 885 -1405.4020 -1972.4695 567.0675 294.79 225.54 886 -1408.1056 -1985.3564 577.2508 300.09 1747.79 887 -1409.4765 -1962.0304 552.5539 287.25 51.18 888 -1410.9508 -1975.7981 564.8473 293.64 -2107.80 889 -1406.6112 -1976.8075 570.1963 296.42 -1938.58 890 -1406.7934 -1976.2371 569.4437 296.03 1147.71 891 -1409.0418 -1982.1736 573.1317 297.95 1742.69 892 -1411.0729 -1964.6124 553.5394 287.76 -655.17 893 -1409.1341 -1985.0238 575.8897 299.38 -2896.09 894 -1408.4148 -1978.7974 570.3826 296.52 -1341.94 895 -1404.6394 -1977.3167 572.6773 297.71 1713.74 896 -1405.3778 -1967.8839 562.5061 292.42 1316.33 897 -1405.8193 -1964.2388 558.4196 290.30 -1557.33 898 -1403.3940 -1971.1516 567.7576 295.15 -2753.88 899 -1401.1094 -1977.1803 576.0709 299.47 -301.54 900 -1402.6569 -1982.0806 579.4237 301.22 1791.06 Average Values for the Last 100 Out of 900 Dynamics Steps Simulation Time 1.8000 Picosecond Total Energy -1398.6222 Kcal/mole (+/- 10.5378) Potential Energy -1977.0625 Kcal/mole (+/- 11.6783) Kinetic Energy 578.4403 Kcal/mole (+/- 15.9969) Temperature 300.70 Kelvin (+/- 8.32) Pressure -591.58 Atmosphere (+/- 1466.99) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 900 Dynamics Steps Current Time 1.8000 Picosecond Current Potential -1982.0806 Kcal/mole Current Kinetic 579.4237 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 18 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 901 -1400.5758 -1980.1941 579.6183 301.32 322.45 902 -1401.1079 -1979.6380 578.5302 300.75 -2462.94 903 -1401.8176 -1988.5015 586.6839 304.99 -2560.94 904 -1402.9880 -1987.1248 584.1368 303.67 -36.05 905 -1408.0670 -1977.8411 569.7741 296.20 1420.11 906 -1408.8561 -1977.2720 568.4158 295.49 -395.59 907 -1411.4436 -1970.3408 558.8972 290.55 -2219.93 908 -1410.4642 -1978.4471 567.9829 295.27 -1517.78 909 -1404.8466 -1971.5218 566.6752 294.59 567.75 910 -1403.3431 -1976.1259 572.7828 297.76 797.32 911 -1407.1301 -1973.2479 566.1177 294.30 -1536.97 912 -1407.0713 -1973.8642 566.7928 294.65 -2669.77 913 -1403.7893 -1983.4521 579.6628 301.34 -1408.86 914 -1408.3116 -1969.0656 560.7540 291.51 460.09 915 -1406.6558 -1983.8204 577.1646 300.04 -190.86 916 -1410.5667 -1971.9904 561.4237 291.86 -2349.12 917 -1408.8131 -1979.1855 570.3725 296.51 -2423.43 918 -1405.9405 -1973.9211 567.9805 295.27 -864.49 919 -1409.4520 -1957.5595 548.1075 284.94 458.77 920 -1405.5349 -1973.5556 568.0207 295.29 -1127.51 921 -1407.2046 -1942.3226 535.1180 278.18 -2403.68 922 -1407.3352 -1957.2922 549.9570 285.90 -1589.79 923 -1403.8482 -1931.2600 527.4118 274.18 204.18 924 -1405.7237 -1939.5514 533.8277 277.51 876.16 925 -1407.4809 -1955.7876 548.3067 285.04 -1409.69 926 -1407.7994 -1948.2980 540.4986 280.98 -1897.81 927 -1405.1058 -1979.4139 574.3080 298.56 -1177.65 928 -1401.2247 -1948.7069 547.4822 284.61 459.11 929 -1400.0415 -1990.1871 590.1456 306.79 308.16 930 -1397.4940 -1978.7705 581.2765 302.18 -1664.61 931 -1396.0309 -1993.1299 597.0991 310.40 -1849.35 932 -1397.1926 -1991.5840 594.3914 309.00 -1358.18 933 -1394.7244 -1951.5061 556.7817 289.45 733.68 934 -1401.7493 -1982.5117 580.7624 301.91 161.16 935 -1397.2126 -1952.2892 555.0766 288.56 -969.63 936 -1396.9482 -1977.9901 581.0419 302.06 -1379.80 937 -1396.3226 -1943.0717 546.7491 284.23 -792.08 938 -1400.3575 -1953.3355 552.9780 287.47 772.32 939 -1397.0165 -1971.0040 573.9875 298.39 73.48 940 -1394.1767 -1958.5465 564.3698 293.39 -745.14 941 -1393.5597 -1987.6872 594.1275 308.86 -2004.40 942 -1390.8135 -1950.5429 559.7294 290.98 -663.73 943 -1394.3924 -1976.7672 582.3748 302.75 803.22 944 -1393.1687 -1961.0681 567.8994 295.23 153.27 945 -1392.4657 -1986.6014 594.1357 308.86 -1191.87 946 -1389.1087 -1973.5937 584.4850 303.85 -2481.24 947 -1385.5227 -1954.1249 568.6022 295.59 -503.06 948 -1382.0315 -1975.1915 593.1600 308.36 584.62 949 -1382.4522 -1959.9223 577.4700 300.20 43.00 950 -1383.4124 -1996.9308 613.5184 318.94 -2229.42 Instantaneous Values for Frame Saved at 950 Dynamics Steps Current Time 1.9000 Picosecond Current Potential -1996.9308 Kcal/mole Current Kinetic 613.5184 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 19 Coordinate File cationc.arc 951 -1386.0045 -1961.7984 575.7938 299.33 -2679.59 952 -1382.7976 -1970.0985 587.3009 305.31 -382.58 953 -1382.4501 -1967.9833 585.5332 304.39 641.33 954 -1380.9814 -1970.7333 589.7519 306.59 69.99 955 -1386.2562 -1986.6493 600.3931 312.12 -2221.25 956 -1387.6688 -1960.0392 572.3704 297.55 -2097.44 957 -1384.0363 -1965.4149 581.3786 302.23 -242.75 958 -1385.7455 -1954.9895 569.2441 295.92 1043.83 959 -1383.3505 -1977.3528 594.0022 308.79 -19.41 960 -1383.5791 -1965.3913 581.8122 302.46 -2344.32 961 -1387.3659 -1948.4321 561.0662 291.67 -1725.87 962 -1386.4341 -1954.8208 568.3867 295.48 176.48 963 -1387.4018 -1942.8303 555.4285 288.74 1524.08 964 -1394.6585 -1976.3122 581.6537 302.38 6.36 965 -1396.2932 -1955.5709 559.2777 290.74 -2343.96 966 -1396.2455 -1963.7932 567.5477 295.04 -1966.36 967 -1395.1272 -1965.0053 569.8781 296.25 301.73 968 -1400.5955 -1968.8300 568.2345 295.40 1494.16 969 -1401.6180 -1985.7434 584.1254 303.66 -1289.99 970 -1406.8087 -1972.1256 565.3169 293.88 -3349.31 971 -1405.8689 -1983.1167 577.2477 300.09 -2266.19 972 -1406.2342 -1962.5639 556.3297 289.21 734.30 973 -1409.2953 -1988.7420 579.4467 301.23 1199.44 974 -1408.4447 -1982.0699 573.6252 298.20 -2307.28 975 -1408.1987 -1979.2286 571.0299 296.85 -3912.22 976 -1407.5198 -1983.3561 575.8363 299.35 -1877.46 977 -1402.7416 -1966.6391 563.8975 293.14 1402.45 978 -1402.2955 -1987.5805 585.2850 304.26 214.90 979 -1407.4134 -1974.9913 567.5780 295.06 -3297.75 980 -1409.6883 -1987.5123 577.8240 300.38 -4144.03 981 -1408.5246 -1982.1985 573.6740 298.23 -1442.49 982 -1408.6375 -1983.3681 574.7305 298.78 1270.88 983 -1407.8485 -1994.6258 586.7772 305.04 -390.08 984 -1409.1030 -1995.0098 585.9068 304.59 -3600.32 985 -1410.0703 -2001.4379 591.3676 307.43 -4164.60 986 -1408.9911 -1996.3429 587.3517 305.34 -1032.00 987 -1408.1478 -2002.5356 594.3878 309.00 1283.66 988 -1405.9710 -1997.1460 591.1750 307.33 -741.13 989 -1406.5927 -1999.4474 592.8546 308.20 -3928.15 990 -1407.2337 -1996.5751 589.3414 306.37 -3677.37 991 -1408.7740 -1993.2059 584.4318 303.82 -218.42 992 -1405.3665 -1986.2339 580.8674 301.97 2159.33 993 -1406.7346 -1995.7150 588.9804 306.18 -44.24 994 -1406.4215 -1987.4369 581.0154 302.04 -3616.89 995 -1405.1080 -1997.4536 592.3455 307.93 -2919.17 996 -1400.1558 -1997.3854 597.2297 310.47 840.15 997 -1402.4308 -1989.4596 587.0288 305.17 2576.20 998 -1407.1210 -2008.3930 601.2721 312.57 -908.17 999 -1404.9800 -1984.4267 579.4467 301.23 -4067.83 1000 -1403.4347 -2003.0158 599.5811 311.70 -2711.74 Average Values for the Last 100 Out of 1000 Dynamics Steps Simulation Time 2.0000 Picosecond Total Energy -1400.2346 Kcal/mole (+/- 8.6983) Potential Energy -1974.9679 Kcal/mole (+/- 16.4253) Kinetic Energy 574.7333 Kcal/mole (+/- 15.8919) Temperature 298.78 Kelvin (+/- 8.26) Pressure -938.68 Atmosphere (+/- 1574.55) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1000 Dynamics Steps Current Time 2.0000 Picosecond Current Potential -2003.0158 Kcal/mole Current Kinetic 599.5811 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 20 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 1001 -1399.2884 -1979.1212 579.8328 301.43 1394.74 1002 -1397.3449 -1983.7319 586.3870 304.84 2779.88 1003 -1393.9880 -1980.8770 586.8890 305.10 -1359.33 1004 -1392.8750 -1966.5614 573.6863 298.23 -3976.61 1005 -1389.1687 -1977.5981 588.4295 305.90 -1964.83 1006 -1391.3225 -1957.7984 566.4760 294.49 2658.41 1007 -1392.7736 -1988.7043 595.9307 309.80 2520.44 1008 -1398.7542 -1979.7753 581.0211 302.05 -2254.59 1009 -1401.3650 -2000.0508 598.6858 311.23 -4472.20 1010 -1397.6423 -1991.9012 594.2589 308.93 -1666.00 1011 -1396.4640 -1983.6431 587.1791 305.25 3151.01 1012 -1394.1472 -2008.9328 614.7856 319.60 2049.35 1013 -1398.1610 -1989.4936 591.3325 307.41 -2718.46 1014 -1399.6294 -2005.5808 605.9514 315.01 -4352.52 1015 -1394.1342 -1981.3587 587.2245 305.27 -169.75 1016 -1389.5683 -1978.3660 588.7977 306.09 3897.70 1017 -1394.7830 -1977.4773 582.6943 302.92 1345.51 1018 -1394.7654 -1973.6478 578.8824 300.93 -3297.82 1019 -1392.9249 -1981.6882 588.7634 306.07 -4126.82 1020 -1391.4759 -1963.2226 571.7466 297.23 476.01 1021 -1390.3262 -1977.6411 587.3148 305.32 3403.02 1022 -1395.8400 -1975.3345 579.4945 301.25 264.26 1023 -1400.2541 -1988.7251 588.4710 305.92 -4094.36 1024 -1401.5365 -1990.4845 588.9481 306.17 -3805.20 1025 -1398.0089 -1983.0408 585.0319 304.13 940.33 1026 -1398.2409 -1987.7103 589.4694 306.44 2698.72 1027 -1400.2995 -1980.8952 580.5956 301.83 -766.61 1028 -1402.9459 -1991.0810 588.1352 305.74 -4762.24 1029 -1404.6475 -1988.9407 584.2933 303.75 -3708.23 1030 -1404.0466 -1986.2133 582.1668 302.64 925.50 1031 -1408.6057 -1988.4069 579.8012 301.41 2044.10 1032 -1411.2671 -1992.7251 581.4580 302.27 -2056.33 1033 -1408.9697 -1997.0054 588.0357 305.69 -5403.68 1034 -1404.8715 -1996.6883 591.8168 307.66 -3036.15 1035 -1405.7265 -1989.2927 583.5662 303.37 1764.76 1036 -1404.6894 -1983.5379 578.8485 300.92 2075.71 1037 -1410.7336 -1979.7357 569.0021 295.80 -2497.17 1038 -1410.5170 -1982.4716 571.9546 297.33 -4978.08 1039 -1407.0620 -1982.3767 575.3148 299.08 -1447.37 1040 -1410.8227 -1974.1922 563.3696 292.87 3179.43 1041 -1415.1092 -1978.0750 562.9658 292.66 1912.07 1042 -1415.1313 -1971.4521 556.3207 289.21 -2875.69 1043 -1418.5296 -1986.4891 567.9595 295.26 -4023.91 1044 -1415.1221 -1978.8057 563.6836 293.03 187.88 1045 -1413.4822 -1979.9046 566.4223 294.46 3658.92 1046 -1417.1549 -1980.0050 562.8501 292.60 815.63 1047 -1419.0167 -1983.5281 564.5114 293.46 -3830.63 1048 -1417.4258 -2001.4731 584.0473 303.62 -3952.62 1049 -1414.4650 -1990.4230 575.9581 299.41 1038.16 1050 -1416.8020 -2002.9674 586.1654 304.72 3032.52 Instantaneous Values for Frame Saved at 1050 Dynamics Steps Current Time 2.1000 Picosecond Current Potential -2002.9674 Kcal/mole Current Kinetic 586.1654 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 21 Coordinate File cationc.arc 1051 -1422.3607 -1986.9045 564.5438 293.48 -993.14 1052 -1425.1765 -2006.2695 581.0930 302.08 -4983.28 1053 -1424.8602 -1999.4265 574.5664 298.69 -3217.62 1054 -1422.0622 -1995.6603 573.5981 298.19 2245.94 1055 -1417.1351 -2001.2408 584.1057 303.65 2387.83 1056 -1419.8985 -1990.2844 570.3859 296.52 -2334.72 1057 -1415.8367 -2012.4849 596.6482 310.17 -5404.89 1058 -1418.8279 -1994.6177 575.7897 299.33 -1863.71 1059 -1419.1321 -2010.7694 591.6373 307.57 2809.18 1060 -1419.7728 -1997.4395 577.6668 300.30 1176.42 1061 -1421.4378 -2000.4224 578.9847 300.99 -3588.22 1062 -1419.4337 -1999.8278 580.3940 301.72 -4964.66 1063 -1419.0176 -1973.0511 554.0336 288.02 77.03 1064 -1416.5299 -1987.0893 570.5594 296.61 3377.71 1065 -1418.6735 -1968.3281 549.6546 285.74 936.58 1066 -1419.7456 -1991.1771 571.4315 297.06 -3589.47 1067 -1416.7943 -1972.3233 555.5290 288.79 -3207.96 1068 -1423.5457 -1977.1761 553.6304 287.81 2076.96 1069 -1424.2211 -1983.9961 559.7750 291.00 3730.95 1070 -1429.7428 -1990.0664 560.3236 291.29 170.23 1071 -1434.0508 -2015.8369 581.7861 302.44 -3903.42 1072 -1430.4792 -1992.7154 562.2363 292.28 -1818.86 1073 -1427.9115 -2009.0630 581.1515 302.11 3020.86 1074 -1430.2217 -2004.3472 574.1255 298.46 3594.76 1075 -1434.3145 -2024.9439 590.6294 307.04 -568.20 1076 -1434.6782 -2016.7443 582.0662 302.59 -3527.05 1077 -1433.0020 -2000.8793 567.8774 295.21 -201.45 1078 -1433.5771 -2004.7493 571.1722 296.93 3641.28 1079 -1430.5230 -1990.4122 559.8892 291.06 3046.24 1080 -1430.7312 -2015.0987 584.3675 303.79 -1523.45 1081 -1429.4338 -1995.1578 565.7240 294.09 -3083.25 1082 -1430.3393 -1997.2762 566.9369 294.72 777.72 1083 -1426.8696 -1987.4070 560.5373 291.40 3980.36 1084 -1424.3583 -1999.7216 575.3633 299.11 2601.97 1085 -1426.9445 -2011.9839 585.0394 304.14 -2105.51 1086 -1421.6526 -1996.0334 574.3808 298.59 -2310.49 1087 -1416.7073 -2010.5805 593.8732 308.73 1427.65 1088 -1414.6503 -1991.9809 577.3306 300.13 3868.55 1089 -1416.8299 -2015.6345 598.8046 311.29 1067.40 1090 -1416.9101 -2002.4800 585.5699 304.41 -2762.93 1091 -1417.1045 -2003.1487 586.0442 304.66 -1511.58 1092 -1413.0996 -1991.0578 577.9582 300.45 2423.59 1093 -1416.0866 -1988.3849 572.2983 297.51 4047.88 1094 -1412.9841 -2005.7567 592.7726 308.16 228.44 1095 -1415.1604 -1989.8695 574.7091 298.77 -2476.36 1096 -1413.1400 -2002.5705 589.4305 306.42 -422.88 1097 -1415.6819 -1979.6330 563.9510 293.17 3337.84 1098 -1412.0104 -1997.5092 585.4987 304.37 3156.41 1099 -1419.7101 -1993.3696 573.6594 298.22 -787.01 1100 -1423.5569 -2003.9168 580.3599 301.70 -2132.33 Average Values for the Last 100 Out of 1100 Dynamics Steps Simulation Time 2.2000 Picosecond Total Energy -1412.5915 Kcal/mole (+/- 12.4485) Potential Energy -1990.9597 Kcal/mole (+/- 12.8561) Kinetic Energy 578.3682 Kcal/mole (+/- 11.9937) Temperature 300.67 Kelvin (+/- 6.23) Pressure -374.56 Atmosphere (+/- 2832.92) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1100 Dynamics Steps Current Time 2.2000 Picosecond Current Potential -2003.9168 Kcal/mole Current Kinetic 580.3599 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 22 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 1101 -1424.7826 -2003.2933 578.5107 300.74 606.68 1102 -1424.1382 -1993.5947 569.4565 296.03 4068.18 1103 -1425.4249 -2008.7270 583.3020 303.23 2484.74 1104 -1431.3292 -2001.6324 570.3032 296.47 -1086.61 1105 -1433.2995 -2020.9391 587.6396 305.49 -1766.62 1106 -1431.6981 -1999.4493 567.7512 295.15 1616.99 1107 -1435.9049 -2005.4037 569.4988 296.06 3971.18 1108 -1437.4010 -2001.0282 563.6273 293.00 1182.19 1109 -1435.3775 -2010.4616 575.0841 298.96 -1906.59 1110 -1436.3164 -2015.0804 578.7640 300.87 -1339.04 1111 -1434.5658 -1996.6040 562.0382 292.18 2615.86 1112 -1431.3402 -2008.4060 577.0659 299.99 3488.03 1113 -1434.7828 -1994.6994 559.9166 291.08 131.56 1114 -1433.6299 -2015.8176 582.1878 302.65 -2461.66 1115 -1429.9576 -2009.9572 579.9996 301.52 -614.41 1116 -1427.3812 -2000.7595 573.3783 298.07 3154.07 1117 -1424.5251 -2000.9330 576.4079 299.65 2385.60 1118 -1424.2042 -1996.8390 572.6348 297.69 -1277.95 1119 -1426.7335 -2011.7908 585.0573 304.14 -2814.78 1120 -1429.2911 -2000.8692 571.5780 297.14 565.56 1121 -1429.5070 -1999.0951 569.5881 296.10 3741.46 1122 -1431.7820 -1990.0557 558.2736 290.22 1779.34 1123 -1430.6753 -1997.8059 567.1305 294.83 -2080.51 1124 -1427.9027 -2008.9903 581.0877 302.08 -2494.86 1125 -1424.8634 -2011.2153 586.3519 304.82 1534.30 1126 -1429.7947 -2013.6678 583.8731 303.53 3564.14 1127 -1435.2428 -2007.5840 572.3412 297.53 452.08 1128 -1443.9921 -2021.7868 577.7947 300.37 -3249.51 1129 -1445.2174 -2020.7330 575.5156 299.18 -2125.01 1130 -1437.9619 -2015.4184 577.4565 300.19 2242.45 1131 -1439.0516 -2006.3242 567.2726 294.90 3280.95 1132 -1440.8251 -2001.3206 560.4956 291.38 -536.54 1133 -1437.9862 -2008.0803 570.0942 296.37 -3582.56 1134 -1430.4999 -2018.3135 587.8136 305.58 -951.03 1135 -1428.6411 -2012.5382 583.8971 303.54 3373.45 1136 -1436.0666 -2001.4757 565.4091 293.93 2811.22 1137 -1439.5218 -2000.0079 560.4861 291.37 -1876.52 1138 -1435.0877 -2009.8703 574.7826 298.80 -3726.54 1139 -1431.1148 -2012.4147 581.3000 302.19 -58.24 1140 -1433.0519 -2002.8799 569.8280 296.23 3381.93 1141 -1434.6145 -1989.5156 554.9011 288.47 1397.79 1142 -1435.1931 -1996.1859 560.9928 291.63 -3058.48 1143 -1433.3122 -2007.3686 574.0564 298.43 -3394.78 1144 -1432.4085 -2012.0248 579.6163 301.32 738.79 1145 -1433.4953 -2009.7420 576.2467 299.56 2900.78 1146 -1433.8312 -1992.3049 558.4737 290.33 -185.05 1147 -1436.1502 -2000.4466 564.2964 293.35 -3800.19 1148 -1432.7184 -2014.1563 581.4378 302.26 -2531.23 1149 -1431.5239 -2011.2367 579.7128 301.37 1462.89 1150 -1429.7248 -2003.3006 573.5758 298.18 1827.40 Instantaneous Values for Frame Saved at 1150 Dynamics Steps Current Time 2.3000 Picosecond Current Potential -2003.3006 Kcal/mole Current Kinetic 573.5758 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 23 Coordinate File cationc.arc 1151 -1431.4223 -1990.0139 558.5916 290.39 -1411.92 1152 -1433.6557 -1992.1380 558.4823 290.33 -3394.90 1153 -1433.5191 -1991.2078 557.6887 289.92 -1135.94 1154 -1431.3142 -1991.4330 560.1188 291.18 2112.42 1155 -1429.3751 -1979.5301 550.1549 286.00 1154.52 1156 -1431.6504 -1977.2362 545.5858 283.63 -2000.84 1157 -1427.2396 -1979.6854 552.4458 287.19 -2584.74 1158 -1426.3497 -1967.4242 541.0745 281.28 202.35 1159 -1421.2005 -1977.6901 556.4896 289.29 1816.40 1160 -1423.1833 -1963.9048 540.7215 281.10 -63.05 1161 -1425.5912 -1961.3443 535.7532 278.51 -2096.19 1162 -1421.6225 -1970.2650 548.6425 285.21 -1314.06 1163 -1422.3977 -1960.8938 538.4961 279.94 929.18 1164 -1421.5164 -1966.4628 544.9464 283.29 1275.29 1165 -1426.2740 -1975.7098 549.4358 285.63 -589.41 1166 -1430.8268 -1978.2707 547.4440 284.59 -1927.80 1167 -1429.5552 -1981.6174 552.0622 286.99 -1077.33 1168 -1430.0202 -1971.1036 541.0834 281.28 705.60 1169 -1429.2573 -1975.2880 546.0307 283.86 570.52 1170 -1430.4197 -1980.3666 549.9468 285.89 -1256.89 1171 -1431.0848 -1978.7327 547.6479 284.70 -1973.57 1172 -1425.0055 -1981.2656 556.2601 289.17 -969.41 1173 -1422.1502 -1970.0356 547.8854 284.82 550.79 1174 -1424.7305 -1974.3371 549.6066 285.72 323.73 1175 -1425.1332 -1979.1336 554.0005 288.00 -1465.66 1176 -1426.8334 -1979.2445 552.4111 287.17 -1709.35 1177 -1424.9405 -1978.9446 554.0042 288.00 -521.17 1178 -1423.8595 -1955.1893 531.3298 276.21 865.33 1179 -1424.2663 -1978.1199 553.8536 287.92 -13.97 1180 -1422.2059 -1960.9318 538.7259 280.06 -1751.07 1181 -1422.3989 -1978.4882 556.0893 289.09 -1474.67 1182 -1421.1971 -1970.8697 549.6726 285.75 -386.08 1183 -1420.5962 -1953.1517 532.5555 276.85 637.00 1184 -1420.4923 -1977.3838 556.8914 289.50 -651.59 1185 -1421.8013 -1958.4965 536.6952 279.00 -1460.88 1186 -1424.7724 -1981.0941 556.3217 289.21 -1249.76 1187 -1421.7909 -1955.8701 534.0792 277.64 0.73 1188 -1421.5655 -1962.4391 540.8736 281.18 665.17 1189 -1421.4586 -1962.7070 541.2484 281.37 -825.22 1190 -1422.8480 -1964.6192 541.7712 281.64 -1079.45 1191 -1424.6558 -1978.9215 554.2657 288.14 -1185.50 1192 -1422.7209 -1955.9268 533.2059 277.19 -108.58 1193 -1426.1966 -1988.2374 562.0408 292.18 40.89 1194 -1427.9522 -1968.0650 540.1128 280.78 -613.20 1195 -1428.9915 -1996.2605 567.2690 294.90 -711.60 1196 -1431.3328 -1994.0667 562.7339 292.54 -955.96 1197 -1427.4029 -1980.0733 552.6704 287.31 21.69 1198 -1428.2370 -2002.5515 574.3145 298.56 -302.85 1199 -1429.4854 -1977.8471 548.3617 285.07 -263.72 1200 -1431.4298 -2011.8001 580.3703 301.71 -813.91 Average Values for the Last 100 Out of 1200 Dynamics Steps Simulation Time 2.4000 Picosecond Total Energy -1429.3777 Kcal/mole (+/- 5.4629) Potential Energy -1990.7853 Kcal/mole (+/- 18.3377) Kinetic Energy 561.4077 Kcal/mole (+/- 15.0310) Temperature 291.85 Kelvin (+/- 7.81) Pressure -136.28 Atmosphere (+/- 1934.78) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1200 Dynamics Steps Current Time 2.4000 Picosecond Current Potential -2011.8001 Kcal/mole Current Kinetic 580.3703 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 24 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 1201 -1437.0900 -1986.0315 548.9415 285.37 -1256.57 1202 -1435.6956 -2000.3019 564.6063 293.51 -808.05 1203 -1433.3738 -1999.1802 565.8064 294.14 -750.74 1204 -1433.5188 -1998.5553 565.0365 293.74 -34.51 1205 -1436.1109 -2011.7235 575.6125 299.23 -888.01 1206 -1437.7856 -1995.5076 557.7220 289.93 -1216.53 1207 -1436.1803 -2014.6429 578.4626 300.72 -1267.36 1208 -1434.1287 -1993.9929 559.8642 291.05 -561.84 1209 -1437.3597 -2009.9818 572.6222 297.68 13.66 1210 -1438.3680 -1999.6394 561.2714 291.78 -888.94 1211 -1438.7697 -1991.7571 552.9875 287.47 -1472.26 1212 -1441.8417 -1995.2571 553.4153 287.70 -1120.70 1213 -1444.0770 -1994.0971 550.0201 285.93 267.96 1214 -1445.2511 -1998.0125 552.7614 287.36 304.87 1215 -1447.8329 -1989.7560 541.9230 281.72 -804.19 1216 -1444.6090 -1989.3258 544.7168 283.17 -1545.39 1217 -1446.9250 -1984.3591 537.4341 279.39 -915.34 1218 -1449.4614 -2001.5374 552.0760 287.00 116.19 1219 -1448.4007 -1999.9200 551.5192 286.71 -144.07 1220 -1450.2090 -2005.0939 554.8849 288.46 -1422.92 1221 -1449.4643 -2005.1238 555.6595 288.86 -2174.42 1222 -1443.1224 -2007.6849 564.5626 293.49 -1030.25 1223 -1444.2780 -2022.0031 577.7251 300.33 -144.15 1224 -1440.2051 -2015.2701 575.0650 298.95 -319.79 1225 -1437.6294 -2018.4675 580.8381 301.95 -1657.61 1226 -1437.5746 -2000.0831 562.5085 292.42 -2034.63 1227 -1434.8670 -2008.1929 573.3259 298.05 -717.68 1228 -1431.7998 -2013.0695 581.2697 302.18 347.07 1229 -1436.3214 -2018.6203 582.2989 302.71 -188.62 1230 -1432.6876 -2019.9967 587.3091 305.32 -2155.79 1231 -1431.3804 -2015.2489 583.8684 303.53 -2071.58 1232 -1434.0141 -2037.8375 603.8234 313.90 -399.73 1233 -1433.7118 -2032.1562 598.4444 311.10 609.94 1234 -1437.6079 -2036.7107 599.1028 311.45 -622.32 1235 -1441.6858 -2012.8725 571.1867 296.93 -2436.82 1236 -1440.6210 -2002.1994 561.5783 291.94 -1481.19 1237 -1440.2658 -2013.5505 573.2847 298.02 637.95 1238 -1443.4464 -2006.4901 563.0438 292.70 1298.43 1239 -1445.5167 -2010.8993 565.3827 293.92 -723.46 1240 -1446.0207 -1990.1860 544.1652 282.89 -1961.42 1241 -1439.5486 -1998.8320 559.2833 290.75 -194.72 1242 -1435.7073 -2014.5607 578.8535 300.92 1762.34 1243 -1439.9741 -2020.9999 581.0259 302.05 1316.51 1244 -1434.8945 -2022.5307 587.6362 305.49 -1451.24 1245 -1433.4493 -2005.9840 572.5347 297.63 -1965.92 1246 -1432.7507 -2022.4937 589.7430 306.58 484.91 1247 -1434.6018 -2020.8719 586.2701 304.78 2333.22 1248 -1437.3782 -2028.6307 591.2525 307.37 856.46 1249 -1437.0267 -2006.4439 569.4171 296.01 -1953.69 1250 -1434.2841 -1991.6918 557.4077 289.77 -1119.72 Instantaneous Values for Frame Saved at 1250 Dynamics Steps Current Time 2.5000 Picosecond Current Potential -1991.6918 Kcal/mole Current Kinetic 557.4077 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 25 Coordinate File cationc.arc 1251 -1430.2291 -1999.9443 569.7152 296.17 1759.37 1252 -1430.5003 -1989.0280 558.5277 290.35 3051.80 1253 -1430.4353 -2005.7283 575.2930 299.07 253.44 1254 -1432.4359 -1979.4176 546.9817 284.35 -2134.98 1255 -1433.3820 -1994.6411 561.2592 291.77 -687.95 1256 -1430.2851 -1995.1056 564.8205 293.62 2257.99 1257 -1433.2690 -2005.7939 572.5248 297.63 2721.54 1258 -1432.4468 -2001.7107 569.2639 295.93 -811.01 1259 -1431.2511 -1985.8583 554.6072 288.32 -2275.81 1260 -1432.4271 -2004.6726 572.2456 297.48 -497.14 1261 -1428.2529 -1982.9209 554.6680 288.35 2449.18 1262 -1429.7714 -2008.5023 578.7309 300.86 1912.87 1263 -1431.9088 -1989.1560 557.2473 289.69 -1534.96 1264 -1432.5424 -1994.2144 561.6721 291.99 -2376.93 1265 -1428.9055 -2007.6547 578.7493 300.87 -95.00 1266 -1424.5742 -1997.2133 572.6391 297.69 2630.04 1267 -1426.5461 -2010.9659 584.4198 303.81 1066.60 1268 -1424.2206 -1991.4511 567.2305 294.88 -1801.73 1269 -1427.2208 -1998.9042 571.6834 297.19 -2064.23 1270 -1429.3715 -1995.1261 565.7546 294.11 612.62 1271 -1428.9756 -1991.1783 562.2026 292.26 2761.10 1272 -1431.1427 -1989.4540 558.3113 290.24 808.28 1273 -1434.5365 -1979.4773 544.9408 283.29 -1549.54 1274 -1434.0945 -1998.8043 564.7098 293.57 -975.40 1275 -1432.2423 -1997.6771 565.4348 293.94 1611.96 1276 -1431.0953 -2010.4405 579.3452 301.18 2397.85 1277 -1432.3300 -2002.3671 570.0371 296.34 -105.79 1278 -1429.0516 -2001.1069 572.0553 297.39 -1757.06 1279 -1425.6911 -2023.8536 598.1625 310.96 -647.33 1280 -1424.8647 -2017.8759 593.0112 308.28 1639.39 1281 -1426.7671 -2019.1725 592.4054 307.96 1285.78 1282 -1431.8274 -2007.8833 576.0560 299.47 -1124.26 1283 -1430.7252 -2005.5495 574.8243 298.83 -1797.24 1284 -1428.4780 -2014.4451 585.9671 304.62 -44.57 1285 -1430.0208 -2014.7804 584.7597 303.99 1823.52 1286 -1430.9615 -2010.1257 579.1642 301.08 721.41 1287 -1423.2380 -1998.1073 574.8693 298.85 -1609.20 1288 -1423.2721 -1999.1189 575.8469 299.36 -1643.63 1289 -1421.4365 -2010.1280 588.6915 306.03 498.73 1290 -1419.2132 -2007.8741 588.6609 306.02 1864.94 1291 -1419.6033 -2010.4579 590.8545 307.16 211.13 1292 -1420.2717 -1996.3967 576.1250 299.50 -2050.94 1293 -1418.1283 -2008.5215 590.3932 306.92 -1286.08 1294 -1419.2263 -2020.6554 601.4290 312.66 818.93 1295 -1418.6435 -2011.5937 592.9502 308.25 1886.01 1296 -1417.6875 -2019.4163 601.7289 312.81 -166.88 1297 -1418.1371 -1996.1503 578.0132 300.48 -1886.03 1298 -1417.6544 -2015.5306 597.8762 310.81 -647.05 1299 -1416.1535 -2012.2378 596.0843 309.88 1528.96 1300 -1418.5710 -2005.6386 587.0676 305.19 1701.95 Average Values for the Last 100 Out of 1300 Dynamics Steps Simulation Time 2.6000 Picosecond Total Energy -1433.1284 Kcal/mole (+/- 8.0428) Potential Energy -2005.1240 Kcal/mole (+/- 12.0811) Kinetic Energy 571.9956 Kcal/mole (+/- 15.2576) Temperature 297.35 Kelvin (+/- 7.93) Pressure -228.48 Atmosphere (+/- 1437.37) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1300 Dynamics Steps Current Time 2.6000 Picosecond Current Potential -2005.6386 Kcal/mole Current Kinetic 587.0676 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 26 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 1301 -1418.5539 -2008.3557 589.8018 306.61 -1008.13 1302 -1419.0927 -1989.9163 570.8236 296.75 -1799.67 1303 -1421.1607 -2008.2859 587.1252 305.22 -200.05 1304 -1420.8990 -1992.2961 571.3971 297.04 1754.74 1305 -1422.2261 -1998.2519 576.0258 299.45 956.44 1306 -1421.7119 -1980.6341 558.9222 290.56 -1529.66 1307 -1419.4318 -1984.7885 565.3567 293.90 -1109.81 1308 -1416.7110 -2000.9265 584.2155 303.71 742.67 1309 -1419.4244 -1988.6753 569.2508 295.93 1896.72 1310 -1420.8975 -2005.9439 585.0465 304.14 -60.65 1311 -1416.9152 -1986.4444 569.5292 296.07 -1624.12 1312 -1420.2403 -2011.5566 591.3163 307.40 -454.54 1313 -1414.5129 -2003.9280 589.4150 306.41 1260.65 1314 -1417.3479 -2000.6438 583.2959 303.23 1638.55 1315 -1422.7127 -2002.1477 579.4349 301.22 -746.07 1316 -1421.4364 -1980.0267 558.5904 290.39 -1229.51 1317 -1424.8256 -2009.4266 584.6011 303.91 422.56 1318 -1427.6878 -1991.0700 563.3822 292.88 1800.97 1319 -1430.2627 -1996.5296 566.2669 294.38 695.73 1320 -1427.3787 -1992.9155 565.5368 294.00 -1402.93 1321 -1428.1563 -1987.7875 559.6312 290.93 -817.28 1322 -1433.2473 -2004.0502 570.8029 296.73 795.57 1323 -1437.0317 -1994.5716 557.5399 289.84 1700.18 1324 -1439.5399 -2001.6636 562.1237 292.22 159.13 1325 -1436.4070 -1991.8723 555.4653 288.76 -1290.13 1326 -1439.1814 -1999.7474 560.5660 291.41 -219.32 1327 -1435.9495 -2007.3814 571.4319 297.06 1326.20 1328 -1440.2015 -2000.8777 560.6762 291.47 1406.67 1329 -1441.8324 -2002.1860 560.3536 291.30 -617.74 1330 -1439.1062 -1998.6434 559.5372 290.88 -1569.62 1331 -1440.8293 -2007.9692 567.1400 294.83 113.48 1332 -1441.1602 -2001.6458 560.4856 291.37 1735.20 1333 -1443.2540 -1998.3109 555.0568 288.55 1278.50 1334 -1444.2739 -2008.2932 564.0193 293.21 -990.02 1335 -1443.9200 -2000.2794 556.3594 289.23 -1527.79 1336 -1438.1192 -2011.9817 573.8625 298.33 926.44 1337 -1439.2462 -2008.7362 569.4899 296.05 2355.08 1338 -1440.8975 -1992.7088 551.8113 286.86 744.01 1339 -1439.4943 -2000.4478 560.9535 291.61 -1608.80 1340 -1441.4777 -1988.2773 546.7996 284.26 -896.04 1341 -1438.5531 -1996.9985 558.4455 290.31 1734.01 1342 -1436.1465 -1991.6152 555.4687 288.76 2402.14 1343 -1439.4494 -1983.0176 543.5682 282.58 264.67 1344 -1440.9402 -1995.6163 554.6761 288.35 -1757.22 1345 -1441.8966 -2003.0495 561.1530 291.72 -204.62 1346 -1441.7033 -2010.0831 568.3798 295.48 2181.34 1347 -1445.7787 -2008.3379 562.5592 292.45 1687.00 1348 -1442.4439 -2011.9544 569.5105 296.06 -860.86 1349 -1440.9884 -2008.8625 567.8741 295.21 -1609.71 1350 -1438.4730 -2022.4174 583.9444 303.57 485.49 Instantaneous Values for Frame Saved at 1350 Dynamics Steps Current Time 2.7000 Picosecond Current Potential -2022.4174 Kcal/mole Current Kinetic 583.9444 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 27 Coordinate File cationc.arc 1351 -1436.9323 -2010.7387 573.8063 298.30 2097.41 1352 -1433.7259 -2013.3447 579.6188 301.32 1249.24 1353 -1433.6076 -2012.8927 579.2851 301.14 -927.75 1354 -1433.8824 -2007.3674 573.4850 298.13 -828.72 1355 -1435.1573 -2025.3690 590.2117 306.82 803.66 1356 -1435.8428 -2010.6697 574.8269 298.83 1979.18 1357 -1439.6476 -2021.9508 582.3032 302.71 627.48 1358 -1443.3939 -2009.2260 565.8321 294.15 -631.57 1359 -1438.6226 -2017.8038 579.1812 301.09 -5.86 1360 -1432.2313 -1997.2122 564.9808 293.71 1138.71 1361 -1430.1316 -1998.1055 567.9739 295.26 2180.83 1362 -1429.1819 -1996.6251 567.4432 294.99 1140.79 1363 -1434.7803 -1975.4621 540.6818 281.08 414.52 1364 -1431.2211 -1996.5958 565.3747 293.91 588.30 1365 -1433.6070 -1979.9377 546.3308 284.01 1764.63 1366 -1437.2750 -2002.7750 565.5000 293.98 2406.84 1367 -1435.9757 -2010.0130 574.0373 298.42 1419.67 1368 -1440.8519 -2021.2919 580.4400 301.74 292.09 1369 -1442.0532 -2031.4942 589.4410 306.42 -194.12 1370 -1444.3486 -2021.5069 577.1583 300.04 1289.81 1371 -1444.3135 -2033.5050 589.1916 306.29 2370.73 1372 -1442.0476 -2034.5997 592.5521 308.04 1384.52 1373 -1439.3524 -2030.8077 591.4553 307.47 -204.16 1374 -1440.5044 -2021.2370 580.7327 301.90 23.40 1375 -1443.7985 -2012.8561 569.0576 295.83 2112.87 1376 -1441.5502 -2010.4342 568.8840 295.74 2992.62 1377 -1442.2617 -2016.8451 574.5834 298.70 1589.14 1378 -1445.6349 -2025.6810 580.0461 301.54 -37.56 1379 -1447.5431 -2024.7816 577.2385 300.08 521.99 1380 -1446.2744 -2020.7853 574.5109 298.66 2641.95 1381 -1448.9078 -2026.2016 577.2938 300.11 2978.13 1382 -1451.9567 -2031.3843 579.4275 301.22 963.40 1383 -1450.5908 -2037.2394 586.6486 304.97 -92.16 1384 -1452.2548 -2030.1788 577.9240 300.44 1375.80 1385 -1449.0776 -2023.4571 574.3795 298.59 3373.66 1386 -1449.2528 -2030.1940 580.9412 302.01 3026.57 1387 -1452.3585 -2034.9584 582.5999 302.87 959.67 1388 -1452.8786 -2033.9393 581.0606 302.07 274.02 1389 -1445.1246 -2027.2744 582.1498 302.63 2113.56 1390 -1445.4984 -2020.6236 575.1251 298.98 3828.10 1391 -1445.3820 -2025.9559 580.5739 301.81 2940.55 1392 -1441.0495 -2031.1629 590.1134 306.77 753.83 1393 -1440.5122 -2029.7876 589.2754 306.34 357.53 1394 -1437.8457 -2020.3835 582.5378 302.84 2514.84 1395 -1440.7871 -2014.2603 573.4733 298.12 4234.93 1396 -1440.7466 -2030.4187 589.6721 306.54 2743.32 1397 -1441.5000 -2032.2309 590.7308 307.09 184.83 1398 -1442.6060 -2031.0111 588.4050 305.89 272.69 1399 -1443.2797 -2014.1916 570.9120 296.79 2773.78 1400 -1443.8679 -2014.5529 570.6851 296.67 3890.74 Average Values for the Last 100 Out of 1400 Dynamics Steps Simulation Time 2.8000 Picosecond Total Energy -1436.8436 Kcal/mole (+/- 9.3064) Potential Energy -2009.0347 Kcal/mole (+/- 15.0671) Kinetic Energy 572.1911 Kcal/mole (+/- 11.9406) Temperature 297.46 Kelvin (+/- 6.21) Pressure 769.98 Atmosphere (+/- 1436.73) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1400 Dynamics Steps Current Time 2.8000 Picosecond Current Potential -2014.5529 Kcal/mole Current Kinetic 570.6851 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 28 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 1401 -1444.4025 -2021.3324 576.9300 299.92 1572.13 1402 -1442.0319 -2024.1022 582.0702 302.59 -312.64 1403 -1441.4844 -2031.7429 590.2585 306.85 635.42 1404 -1439.1208 -2015.8109 576.6900 299.80 2877.19 1405 -1439.5800 -2025.8900 586.3100 304.80 2781.36 1406 -1439.7947 -2027.1433 587.3486 305.34 498.17 1407 -1440.3290 -2040.7180 600.3890 312.12 -685.21 1408 -1436.2706 -2031.7566 595.4861 309.57 944.54 1409 -1434.2472 -2018.9842 584.7370 303.98 2988.24 1410 -1431.2467 -2014.2550 583.0083 303.08 2007.35 1411 -1431.8178 -2013.9988 582.1810 302.65 109.04 1412 -1431.2408 -2016.1635 584.9227 304.07 -38.67 1413 -1426.5340 -2003.3816 576.8476 299.88 2090.64 1414 -1425.8742 -2013.4809 587.6066 305.47 3295.69 1415 -1422.6635 -2003.0509 580.3874 301.72 1898.41 1416 -1424.3971 -2011.7205 587.3234 305.32 118.02 1417 -1422.6507 -2016.1252 593.4746 308.52 399.67 1418 -1415.7098 -2012.0704 596.3606 310.02 2389.33 1419 -1418.9644 -2013.9675 595.0031 309.32 2539.15 1420 -1420.7188 -2002.1864 581.4676 302.28 636.85 1421 -1423.7367 -2007.6738 583.9371 303.56 -884.99 1422 -1423.9813 -2008.9860 585.0047 304.12 292.52 1423 -1424.1315 -2004.4982 580.3668 301.71 2277.23 1424 -1423.8699 -1993.8835 570.0137 296.32 1976.45 1425 -1425.4265 -1989.6192 564.1926 293.30 146.58 1426 -1426.7757 -1989.4641 562.6885 292.52 -648.69 1427 -1426.3020 -1990.8234 564.5214 293.47 1109.29 1428 -1428.3079 -2004.1325 575.8246 299.35 2376.25 1429 -1429.0417 -1987.6763 558.6346 290.41 1184.50 1430 -1426.7066 -1998.6923 571.9857 297.35 -659.24 1431 -1429.7304 -2008.5410 578.8106 300.90 -621.65 1432 -1427.5520 -2024.3373 596.7854 310.24 935.82 1433 -1426.7297 -2021.7993 595.0696 309.35 1150.38 1434 -1432.1161 -2017.1465 585.0304 304.13 -56.34 1435 -1434.3443 -2020.1488 585.8044 304.53 -1336.53 1436 -1435.8243 -2016.7752 580.9509 302.01 -529.17 1437 -1441.5515 -2036.4283 594.8768 309.25 536.49 1438 -1436.9143 -2016.0252 579.1109 301.05 311.55 1439 -1439.4873 -2008.4601 568.9728 295.78 -1014.69 1440 -1440.3736 -1995.1661 554.7925 288.41 -1505.84 1441 -1440.0516 -2002.9323 562.8807 292.62 -253.08 1442 -1442.5443 -2005.7965 563.2522 292.81 347.72 1443 -1441.5948 -1988.9947 547.3999 284.57 -43.22 1444 -1445.8750 -1985.3942 539.5192 280.47 -1226.58 1445 -1448.8410 -1982.6481 533.8070 277.50 -1024.77 1446 -1449.2185 -2005.2668 556.0482 289.06 35.82 1447 -1448.8341 -2001.0334 552.1994 287.06 330.98 1448 -1453.3858 -2007.1962 553.8103 287.90 -720.31 1449 -1450.2478 -1990.2294 539.9816 280.71 -1489.65 1450 -1447.6124 -1998.3618 550.7493 286.31 -169.59 Instantaneous Values for Frame Saved at 1450 Dynamics Steps Current Time 2.9000 Picosecond Current Potential -1998.3618 Kcal/mole Current Kinetic 550.7493 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 29 Coordinate File cationc.arc 1451 -1445.8092 -2018.2261 572.4169 297.57 622.83 1452 -1446.8246 -2001.4839 554.6593 288.34 40.20 1453 -1449.9101 -2005.7393 555.8292 288.95 -1272.06 1454 -1450.8046 -1986.7754 535.9709 278.63 -828.43 1455 -1452.6755 -1993.2618 540.5863 281.03 692.02 1456 -1456.6375 -1993.6418 537.0044 279.16 722.89 1457 -1456.0646 -1996.0942 540.0296 280.74 -550.21 1458 -1456.1767 -1988.5868 532.4101 276.78 -1619.14 1459 -1456.0015 -1988.0825 532.0809 276.60 -104.54 1460 -1459.1719 -2013.1098 553.9379 287.97 1083.85 1461 -1459.1569 -2014.0356 554.8787 288.46 285.25 1462 -1460.7356 -2032.4168 571.6812 297.19 -1454.79 1463 -1455.9523 -2021.5513 565.5990 294.03 -1527.32 1464 -1454.8933 -2024.0604 569.1671 295.88 504.15 1465 -1457.2430 -2034.3089 577.0659 299.99 1287.97 1466 -1459.7152 -2025.7249 566.0097 294.24 -35.36 1467 -1459.2745 -2030.7394 571.4649 297.08 -1910.99 1468 -1457.2306 -2015.7684 558.5378 290.36 -1072.38 1469 -1457.4658 -2017.9224 560.4566 291.36 1418.78 1470 -1459.3074 -2014.0603 554.7529 288.39 1583.45 1471 -1458.5160 -2013.0952 554.5792 288.30 -764.03 1472 -1466.1711 -2011.1405 544.9694 283.31 -2216.41 1473 -1464.3732 -2014.1427 549.7695 285.80 -215.42 1474 -1454.4502 -2021.3764 566.9262 294.72 1987.16 1475 -1455.8193 -2018.2269 562.4076 292.37 1047.01 1476 -1455.7909 -2024.0775 568.2866 295.43 -1865.71 1477 -1452.4648 -2021.1884 568.7236 295.65 -2420.12 1478 -1452.1222 -2022.0823 569.9602 296.30 469.46 1479 -1450.9599 -2018.7493 567.7894 295.17 2236.39 1480 -1449.3616 -2011.2465 561.8849 292.10 215.66 1481 -1449.1327 -2003.1243 553.9916 288.00 -2531.84 1482 -1447.3583 -1993.1949 545.8367 283.76 -1484.38 1483 -1448.8026 -1995.0706 546.2680 283.98 1974.49 1484 -1451.4637 -1986.8045 535.3408 278.30 2778.29 1485 -1455.5748 -1976.7049 521.1301 270.91 -48.22 1486 -1451.7514 -1974.6936 522.9423 271.85 -2095.53 1487 -1447.5138 -1972.7136 525.1999 273.03 330.33 1488 -1447.5754 -1989.2668 541.6914 281.60 3496.97 1489 -1451.8150 -1984.4631 532.6481 276.90 2539.97 1490 -1450.4684 -1992.6067 542.1383 281.83 -1402.86 1491 -1448.3972 -1993.0496 544.6524 283.14 -2326.62 1492 -1449.7756 -2010.1546 560.3790 291.32 1307.20 1493 -1447.9531 -2014.5082 566.5551 294.53 3483.17 1494 -1452.3659 -2006.8803 554.5144 288.27 1358.60 1495 -1453.9219 -2009.0955 555.1736 288.61 -2163.65 1496 -1453.2336 -1998.1035 544.8700 283.25 -1371.96 1497 -1454.5678 -2012.7217 558.1539 290.16 2622.78 1498 -1451.6252 -2003.0592 551.4340 286.67 3907.04 1499 -1454.1611 -1989.2346 535.0735 278.16 814.18 1500 -1456.3143 -1992.2242 535.9100 278.60 -2248.69 Average Values for the Last 100 Out of 1500 Dynamics Steps Simulation Time 3.0000 Picosecond Total Energy -1443.9504 Kcal/mole (+/- 12.3571) Potential Energy -2007.5460 Kcal/mole (+/- 14.7013) Kinetic Energy 563.5956 Kcal/mole (+/- 19.3679) Temperature 292.99 Kelvin (+/- 10.07) Pressure 328.51 Atmosphere (+/- 1539.80) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1500 Dynamics Steps Current Time 3.0000 Picosecond Current Potential -1992.2242 Kcal/mole Current Kinetic 535.9100 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 30 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 1501 -1453.7117 -1991.5645 537.8528 279.61 -246.76 1502 -1454.1382 -2010.7951 556.6569 289.38 3512.03 1503 -1451.6949 -2007.2179 555.5230 288.79 3332.25 1504 -1450.4013 -2004.0591 553.6577 287.82 -409.80 1505 -1448.8408 -2003.8692 555.0284 288.53 -2513.34 1506 -1447.1415 -2006.6077 559.4662 290.84 399.61 1507 -1441.8754 -2017.3799 575.5044 299.18 3619.15 1508 -1446.7768 -1999.0976 552.3207 287.13 2456.07 1509 -1450.1851 -1997.7851 547.6001 284.67 -1465.89 1510 -1449.1724 -1995.6023 546.4298 284.06 -2225.37 1511 -1450.4762 -1999.5819 549.1057 285.46 1607.56 1512 -1451.8944 -2007.0404 555.1461 288.60 3989.34 1513 -1451.7146 -1997.2785 545.5639 283.61 1681.34 1514 -1453.0834 -1997.3194 544.2360 282.92 -2118.17 1515 -1451.2601 -1999.1476 547.8875 284.82 -1480.81 1516 -1450.3337 -2009.8269 559.4932 290.86 2704.72 1517 -1451.7454 -2010.7691 559.0236 290.61 4000.04 1518 -1453.3541 -2012.4301 559.0760 290.64 413.25 1519 -1454.7570 -2006.1251 551.3680 286.63 -2608.33 1520 -1450.2476 -2018.1020 567.8544 295.20 -429.62 1521 -1447.3023 -2021.6787 574.3764 298.59 3483.23 1522 -1446.7199 -2023.5937 576.8738 299.89 3130.39 1523 -1447.9986 -2019.0272 571.0286 296.85 -1130.66 1524 -1451.3015 -2013.7624 562.4609 292.40 -2616.89 1525 -1447.5692 -2026.2722 578.7030 300.84 514.65 1526 -1447.8138 -2020.6397 572.8260 297.79 3754.26 1527 -1447.0106 -2024.7285 577.7179 300.33 1843.16 1528 -1448.8320 -2013.1494 564.3175 293.36 -2400.89 1529 -1446.8684 -2025.0850 578.2166 300.59 -2172.31 1530 -1445.7266 -2024.1280 578.4013 300.68 1703.08 1531 -1443.4744 -2025.0795 581.6051 302.35 3570.95 1532 -1445.1065 -2031.4110 586.3045 304.79 169.54 1533 -1447.3376 -2016.8906 569.5530 296.08 -2882.67 1534 -1444.2658 -2026.6724 582.4065 302.77 -1128.85 1535 -1438.2423 -2020.4668 582.2245 302.67 2643.68 1536 -1441.5698 -2009.7808 568.2110 295.39 2674.97 1537 -1447.2941 -2012.0662 564.7721 293.60 -1175.06 1538 -1444.8391 -2008.1710 563.3319 292.85 -2470.68 1539 -1445.4488 -2011.7297 566.2809 294.38 512.33 1540 -1448.2423 -2002.5943 554.3520 288.18 3111.44 1541 -1447.8104 -2005.5072 557.6969 289.92 1620.63 1542 -1445.7710 -2014.8711 569.1002 295.85 -1710.51 1543 -1444.5462 -2018.1687 573.6225 298.20 -1422.21 1544 -1447.0824 -2028.1209 581.0385 302.06 1391.94 1545 -1450.2936 -2010.3094 560.0158 291.13 2624.07 1546 -1446.4317 -2020.0332 573.6015 298.19 375.72 1547 -1447.7507 -2016.7657 569.0151 295.81 -1990.50 1548 -1447.4488 -2021.0982 573.6494 298.21 -406.58 1549 -1446.0661 -2022.5472 576.4811 299.69 1933.61 1550 -1445.3116 -2000.7546 555.4430 288.75 2136.14 Instantaneous Values for Frame Saved at 1550 Dynamics Steps Current Time 3.1000 Picosecond Current Potential -2000.7546 Kcal/mole Current Kinetic 555.4430 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 31 Coordinate File cationc.arc 1551 -1446.4071 -2020.5538 574.1467 298.47 -434.34 1552 -1446.7337 -2012.6954 565.9617 294.22 -1323.16 1553 -1449.0577 -2034.1103 585.0526 304.14 783.09 1554 -1452.3827 -2015.4550 563.0723 292.72 2383.10 1555 -1450.5049 -2006.0790 555.5741 288.82 1745.68 1556 -1452.1647 -2021.9667 569.8019 296.21 -1062.48 1557 -1452.0696 -2011.7545 559.6849 290.95 -779.35 1558 -1455.4245 -2034.0923 578.6678 300.82 1515.91 1559 -1454.5350 -2003.6479 549.1129 285.46 2646.17 1560 -1455.5803 -2013.9452 558.3649 290.27 933.93 1561 -1459.1878 -2016.3654 557.1775 289.65 -1619.07 1562 -1454.8012 -2012.0426 557.2414 289.68 -289.95 1563 -1451.6087 -2027.1998 575.5911 299.22 1831.89 1564 -1448.5189 -1997.5849 549.0661 285.43 2203.39 1565 -1452.5567 -2017.9829 565.4262 293.94 -231.80 1566 -1453.3258 -2018.5307 565.2050 293.82 -1930.71 1567 -1451.3349 -2032.4104 581.0755 302.07 54.82 1568 -1454.2268 -2033.7212 579.4944 301.25 1692.04 1569 -1455.7247 -2017.3986 561.6739 291.99 1356.40 1570 -1451.8376 -2047.7821 595.9445 309.80 -1285.52 1571 -1450.9246 -2033.1210 582.1964 302.66 -1670.99 1572 -1452.4626 -2055.0429 602.5803 313.25 320.43 1573 -1449.3478 -2039.6466 590.2988 306.87 1231.11 1574 -1453.0924 -2039.1863 586.0939 304.68 500.22 1575 -1450.1990 -2061.6132 611.4142 317.85 -1555.26 1576 -1451.2629 -2046.8339 595.5710 309.61 -1083.97 1577 -1452.2694 -2061.9552 609.6859 316.95 366.34 1578 -1451.7795 -2027.8022 576.0228 299.45 873.09 1579 -1457.5467 -2038.8533 581.3066 302.20 65.31 1580 -1456.4233 -2039.5665 583.1432 303.15 -1081.69 1581 -1453.6103 -2025.7157 572.1054 297.41 -162.78 1582 -1451.2686 -2021.6650 570.3964 296.52 782.77 1583 -1452.5162 -1995.5017 542.9855 282.27 1363.80 1584 -1455.1488 -2018.3522 563.2034 292.78 454.61 1585 -1454.8729 -2018.1062 563.2332 292.80 -269.36 1586 -1456.0967 -2030.3977 574.3010 298.55 558.73 1587 -1458.1509 -2026.5274 568.3765 295.47 927.60 1588 -1459.0498 -2020.5647 561.5149 291.91 1021.45 1589 -1462.4841 -2038.3029 575.8188 299.34 109.36 1590 -1457.1182 -2022.1922 565.0740 293.76 150.23 1591 -1457.1709 -2029.2019 572.0310 297.37 580.46 1592 -1455.2727 -2003.0705 547.7978 284.78 675.50 1593 -1459.6278 -1997.7448 538.1170 279.74 780.78 1594 -1464.7965 -2002.7121 537.9156 279.64 527.70 1595 -1468.5341 -1995.2401 526.7061 273.81 862.88 1596 -1467.0083 -2010.1649 543.1566 282.36 325.58 1597 -1463.5148 -1999.4062 535.8914 278.59 -125.94 1598 -1464.5189 -2019.4037 554.8848 288.46 -114.85 1599 -1463.5686 -2023.0506 559.4820 290.85 -118.16 1600 -1463.7948 -2028.1166 564.3218 293.37 -79.38 Average Values for the Last 100 Out of 1600 Dynamics Steps Simulation Time 3.2000 Picosecond Total Energy -1451.6570 Kcal/mole (+/- 5.6179) Potential Energy -2017.9108 Kcal/mole (+/- 14.3862) Kinetic Energy 566.2538 Kcal/mole (+/- 15.5404) Temperature 294.37 Kelvin (+/- 8.08) Pressure 443.09 Atmosphere (+/- 1736.40) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1600 Dynamics Steps Current Time 3.2000 Picosecond Current Potential -2028.1166 Kcal/mole Current Kinetic 564.3218 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 32 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 1601 -1464.9593 -2036.4919 571.5327 297.11 -950.24 1602 -1464.5423 -2027.9427 563.4004 292.89 -1243.40 1603 -1462.3665 -2040.9645 578.5979 300.79 -908.56 1604 -1461.5842 -2020.9497 559.3654 290.79 -281.50 1605 -1461.2668 -2020.8124 559.5456 290.88 -550.16 1606 -1454.9377 -2010.2651 555.3274 288.69 -1814.87 1607 -1456.6156 -1993.1949 536.5793 278.94 -1679.47 1608 -1453.7795 -1994.8960 541.1165 281.30 -755.65 1609 -1451.0988 -1971.7829 520.6841 270.68 89.96 1610 -1454.0245 -1978.1765 524.1520 272.48 -434.63 1611 -1452.0270 -1985.6135 533.5865 277.39 -1535.13 1612 -1453.5108 -1997.8779 544.3670 282.99 -1123.99 1613 -1453.8555 -2014.9941 561.1386 291.71 -502.76 1614 -1453.3335 -2006.3423 553.0088 287.48 -198.64 1615 -1454.0856 -2025.4880 571.4023 297.05 -1255.05 1616 -1452.9836 -2016.3245 563.3409 292.86 -2077.27 1617 -1452.0498 -2022.2313 570.1814 296.41 -1491.19 1618 -1447.1750 -2000.7527 553.5777 287.78 -943.59 1619 -1447.5445 -1976.6236 529.0791 275.04 -223.70 1620 -1447.2346 -1977.8827 530.6481 275.86 -861.15 1621 -1445.4539 -1959.9004 514.4465 267.44 -1156.52 1622 -1445.1155 -1978.1584 533.0429 277.10 -668.89 1623 -1449.1052 -1966.2666 517.1614 268.85 153.11 1624 -1447.1194 -1979.1653 532.0460 276.59 314.61 1625 -1444.9523 -1990.7774 545.8250 283.75 -991.37 1626 -1445.3017 -1997.7320 552.4303 287.18 -1304.67 1627 -1446.6386 -2010.9888 564.3502 293.38 -944.21 1628 -1447.0666 -1992.6914 545.6248 283.65 -54.59 1629 -1445.2565 -1998.4238 553.1673 287.57 -217.00 1630 -1444.2029 -1990.3396 546.1367 283.91 -1232.53 1631 -1440.8548 -1991.3560 550.5012 286.18 -1284.12 1632 -1444.2440 -1982.8577 538.6137 280.00 -348.52 1633 -1441.7082 -1977.7295 536.0213 278.65 626.11 1634 -1442.3625 -1982.3603 539.9978 280.72 -167.03 1635 -1444.1836 -1987.4837 543.3001 282.44 -1296.85 1636 -1448.3099 -2001.1249 552.8150 287.38 -1415.27 1637 -1449.2088 -2002.6400 553.4312 287.70 -358.04 1638 -1445.7914 -2007.1054 561.3140 291.80 67.95 1639 -1445.8015 -2001.7597 555.9582 289.02 -1006.06 1640 -1445.1071 -2007.0666 561.9595 292.14 -2076.95 1641 -1443.3978 -2000.5254 557.1277 289.63 -1553.26 1642 -1445.1640 -1995.5825 550.4184 286.14 25.75 1643 -1447.2121 -1986.8791 539.6670 280.55 244.67 1644 -1450.2729 -1984.5203 534.2474 277.73 -1102.70 1645 -1449.2870 -1988.9478 539.6608 280.55 -1952.16 1646 -1449.4242 -1989.6076 540.1834 280.82 -778.66 1647 -1443.6315 -2001.2651 557.6336 289.89 404.95 1648 -1442.8083 -1996.2654 553.4572 287.72 20.38 1649 -1444.3006 -2008.4248 564.1241 293.26 -1491.40 1650 -1443.4677 -2002.4907 559.0230 290.61 -1800.94 Instantaneous Values for Frame Saved at 1650 Dynamics Steps Current Time 3.3000 Picosecond Current Potential -2002.4907 Kcal/mole Current Kinetic 559.0230 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 33 Coordinate File cationc.arc 1651 -1445.6396 -2011.8319 566.1923 294.34 -214.15 1652 -1444.0649 -2006.5514 562.4865 292.41 618.08 1653 -1445.2505 -1996.4653 551.2148 286.55 -51.20 1654 -1445.5477 -1996.7194 551.1717 286.53 -1571.05 1655 -1444.0422 -1986.7477 542.7055 282.13 -1140.89 1656 -1442.1086 -2010.3623 568.2538 295.41 99.29 1657 -1441.4435 -1992.2185 550.7750 286.32 703.13 1658 -1441.8285 -2004.1034 562.2748 292.30 -272.03 1659 -1444.2906 -2001.2103 556.9197 289.52 -1794.79 1660 -1445.3403 -2008.9989 563.6586 293.02 -1052.62 1661 -1446.0857 -2029.4362 583.3505 303.26 95.11 1662 -1445.4894 -2022.0073 576.5178 299.71 440.35 1663 -1446.3287 -2031.6808 585.3522 304.30 -1276.27 1664 -1440.8762 -2013.0008 572.1246 297.42 -1889.70 1665 -1440.0044 -2036.2838 596.2794 309.98 -637.99 1666 -1439.0346 -2029.8000 590.7654 307.11 -22.76 1667 -1438.9262 -2027.5217 588.5955 305.98 -315.04 1668 -1440.3005 -2026.0737 585.7732 304.52 -1584.36 1669 -1439.9973 -2009.2179 569.2206 295.91 -1180.77 1670 -1440.8786 -2036.1406 595.2620 309.45 -216.60 1671 -1447.5300 -2024.2030 576.6729 299.79 208.20 1672 -1445.8447 -2033.5091 587.6645 305.50 -575.82 1673 -1448.9485 -2021.6871 572.7386 297.74 -1374.22 1674 -1446.0561 -2021.3905 575.3344 299.09 -376.41 1675 -1446.5588 -2025.6478 579.0891 301.04 67.97 1676 -1445.5711 -2010.0854 564.5143 293.47 92.67 1677 -1447.6587 -2011.4139 563.7552 293.07 -608.37 1678 -1448.8609 -1990.6925 541.8316 281.67 -411.22 1679 -1446.5239 -2001.5158 554.9919 288.52 585.13 1680 -1447.4556 -1998.7217 551.2661 286.58 849.78 1681 -1449.4034 -2002.4736 553.0703 287.52 401.45 1682 -1449.9571 -2008.1498 558.1927 290.18 -400.96 1683 -1449.6734 -2006.3073 556.6339 289.37 99.27 1684 -1447.4577 -2025.7867 578.3290 300.65 714.15 1685 -1454.4873 -2022.7765 568.2892 295.43 661.51 1686 -1451.9269 -2025.0091 573.0822 297.92 -23.79 1687 -1450.1313 -2016.4378 566.3065 294.40 -632.73 1688 -1447.6545 -2015.2102 567.5556 295.05 149.22 1689 -1450.0042 -2019.2769 569.2728 295.94 839.93 1690 -1452.9396 -2014.8633 561.9237 292.12 582.41 1691 -1454.6643 -2018.5838 563.9195 293.16 -713.24 1692 -1450.6903 -2007.1527 556.4624 289.28 -952.18 1693 -1451.7415 -2015.6250 563.8835 293.14 299.36 1694 -1452.9553 -2020.5513 567.5960 295.07 703.63 1695 -1450.8815 -2014.4506 563.5691 292.97 -303.75 1696 -1453.3233 -2017.2665 563.9432 293.17 -1478.88 1697 -1446.3747 -2009.0493 562.6746 292.51 -742.70 1698 -1438.8356 -2020.9295 582.0939 302.60 660.83 1699 -1439.8182 -2018.3584 578.5402 300.76 878.20 1700 -1439.6045 -2018.4407 578.8362 300.91 -191.47 Average Values for the Last 100 Out of 1700 Dynamics Steps Simulation Time 3.4000 Picosecond Total Energy -1447.7674 Kcal/mole (+/- 5.4622) Potential Energy -2006.1198 Kcal/mole (+/- 17.0621) Kinetic Energy 558.3524 Kcal/mole (+/- 17.0182) Temperature 290.26 Kelvin (+/- 8.85) Pressure -523.41 Atmosphere (+/- 779.68) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1700 Dynamics Steps Current Time 3.4000 Picosecond Current Potential -2018.4407 Kcal/mole Current Kinetic 578.8362 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 34 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 1701 -1436.3523 -2013.6123 577.2600 300.09 -1100.54 1702 -1433.7210 -2006.3617 572.6407 297.69 126.00 1703 -1432.6396 -2011.9601 579.3205 301.16 1350.98 1704 -1425.7239 -1999.6949 573.9710 298.38 1042.92 1705 -1424.9987 -1996.8768 571.8780 297.29 -200.67 1706 -1426.5191 -1984.1243 557.6052 289.87 -442.97 1707 -1428.4526 -1991.7153 563.2627 292.81 971.66 1708 -1428.2407 -2001.5060 573.2653 298.01 1783.13 1709 -1424.5446 -1994.0701 569.5255 296.07 1298.99 1710 -1429.1058 -2003.1811 574.0753 298.44 -453.56 1711 -1429.4554 -1984.7911 555.3358 288.69 -551.85 1712 -1433.3812 -2008.9826 575.6014 299.23 933.06 1713 -1435.2913 -2011.4454 576.1542 299.52 1521.00 1714 -1435.7848 -2014.5074 578.7226 300.85 526.62 1715 -1433.8655 -2017.0366 583.1711 303.16 -1436.70 1716 -1431.6641 -2000.9215 569.2575 295.93 -907.32 1717 -1433.4749 -2022.0393 588.5644 305.97 653.10 1718 -1429.8733 -2006.4069 576.5336 299.71 1326.92 1719 -1434.6762 -2015.7779 581.1017 302.09 -213.06 1720 -1437.2189 -1998.7624 561.5435 291.92 -2314.60 1721 -1430.5271 -2000.5157 569.9886 296.31 -1149.70 1722 -1424.5189 -2011.4507 586.9318 305.12 698.45 1723 -1420.6072 -1994.2154 573.6082 298.19 1108.96 1724 -1422.7173 -2009.8425 587.1252 305.22 -1339.84 1725 -1420.6729 -1988.5935 567.9206 295.24 -2619.38 1726 -1416.3521 -2013.6920 597.3399 310.53 -1252.14 1727 -1419.6700 -2006.9878 587.3178 305.32 528.72 1728 -1422.1490 -2003.7917 581.6428 302.37 654.09 1729 -1422.4561 -1998.4303 575.9742 299.42 -1749.24 1730 -1420.9454 -1989.0685 568.1230 295.34 -2125.66 1731 -1418.3704 -2006.8314 588.4610 305.91 -638.10 1732 -1418.0762 -1998.4734 580.3972 301.72 876.70 1733 -1415.0597 -2010.4626 595.4028 309.52 206.47 1734 -1414.5622 -1992.0731 577.5109 300.22 -1585.20 1735 -1413.9387 -2007.9310 593.9922 308.79 -1796.43 1736 -1411.6366 -2017.4324 605.7958 314.93 -705.82 1737 -1408.8447 -2015.4737 606.6290 315.36 570.89 1738 -1410.4109 -2007.7918 597.3809 310.55 -533.21 1739 -1406.7862 -1989.8195 583.0332 303.09 -1795.79 1740 -1405.7217 -2002.8946 597.1729 310.44 -1685.69 1741 -1409.4736 -2000.7612 591.2876 307.38 -290.54 1742 -1407.9221 -2019.9354 612.0133 318.16 -93.22 1743 -1407.0865 -2004.9338 597.8472 310.79 -1217.33 1744 -1411.3432 -2006.1102 594.7669 309.19 -1784.99 1745 -1414.2671 -2002.1422 587.8751 305.61 -1251.13 1746 -1408.8084 -2015.0144 606.2061 315.14 -66.18 1747 -1410.0057 -2010.2799 600.2742 312.06 -619.04 1748 -1405.6211 -1977.6499 572.0289 297.37 -1116.14 1749 -1406.6952 -1975.7945 569.0993 295.85 -966.19 1750 -1403.8533 -1965.8443 561.9910 292.15 367.20 Instantaneous Values for Frame Saved at 1750 Dynamics Steps Current Time 3.5000 Picosecond Current Potential -1965.8443 Kcal/mole Current Kinetic 561.9910 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 35 Coordinate File cationc.arc 1751 -1400.4348 -1994.3609 593.9261 308.76 632.64 1752 -1400.8345 -1982.1629 581.3283 302.21 -500.27 1753 -1404.4737 -1983.6141 579.1403 301.07 -917.69 1754 -1402.9846 -1979.5433 576.5587 299.73 -217.09 1755 -1399.7984 -1984.1103 584.3119 303.76 1141.56 1756 -1405.0980 -2004.5128 599.4148 311.61 415.81 1757 -1406.8058 -1991.1023 584.2965 303.75 -1054.90 1758 -1404.9483 -1985.9563 581.0080 302.04 -1016.17 1759 -1404.0158 -1976.2794 572.2636 297.49 754.56 1760 -1403.1320 -1991.4384 588.3064 305.83 1538.01 1761 -1399.9583 -1994.9310 594.9726 309.30 -233.52 1762 -1400.9362 -1987.6475 586.7113 305.00 -1319.42 1763 -1400.6371 -1985.2693 584.6322 303.92 -194.80 1764 -1403.9022 -1985.2502 581.3479 302.22 1643.13 1765 -1403.1052 -2001.9191 598.8140 311.30 1340.33 1766 -1395.6765 -1998.0422 602.3656 313.14 -548.84 1767 -1395.7837 -1989.0077 593.2240 308.39 -967.20 1768 -1395.3458 -1978.3071 582.9614 303.06 707.49 1769 -1392.4655 -1981.4253 588.9598 306.17 2019.36 1770 -1390.2145 -1981.7237 591.5092 307.50 1011.31 1771 -1392.7733 -1982.2642 589.4909 306.45 -365.51 1772 -1390.5219 -1975.0937 584.5718 303.89 -283.18 1773 -1388.4030 -1958.7387 570.3356 296.49 1445.19 1774 -1386.9679 -1979.0499 592.0820 307.80 2082.17 1775 -1389.5360 -1978.1177 588.5817 305.98 984.25 1776 -1394.7430 -1991.0533 596.3103 309.99 -442.21 1777 -1392.6605 -1982.0213 589.3608 306.38 -369.21 1778 -1388.6111 -1980.3859 591.7748 307.64 1463.05 1779 -1388.3208 -1991.7962 603.4754 313.72 1622.21 1780 -1388.2369 -1984.0868 595.8500 309.76 462.16 1781 -1388.0383 -1991.8001 603.7617 313.87 -817.37 1782 -1385.2691 -1962.5408 577.2716 300.10 83.03 1783 -1384.0547 -1973.2998 589.2451 306.32 1969.10 1784 -1387.0567 -1968.5087 581.4520 302.27 1787.02 1785 -1385.4925 -1970.7788 585.2864 304.26 448.30 1786 -1383.8704 -1984.4804 600.6100 312.23 -990.12 1787 -1380.7534 -1967.7530 586.9996 305.15 398.98 1788 -1388.4383 -1999.1815 610.7432 317.50 1546.29 1789 -1388.5892 -1994.6494 606.0602 315.06 745.12 1790 -1393.3978 -2015.2332 621.8354 323.26 -957.03 1791 -1392.2494 -2014.0728 621.8234 323.26 -1791.63 1792 -1387.1063 -2004.6012 617.4950 321.01 -38.58 1793 -1388.3700 -2018.2409 629.8708 327.44 1089.72 1794 -1388.3455 -2000.7274 612.3819 318.35 405.23 1795 -1390.5937 -2003.4935 612.8998 318.62 -1436.17 1796 -1390.0295 -1984.3940 594.3645 308.98 -1557.62 1797 -1390.6258 -1972.4506 581.8248 302.46 738.00 1798 -1389.0293 -1973.6469 584.6176 303.92 1819.40 1799 -1388.0985 -1962.2317 574.1332 298.47 814.63 1800 -1388.8971 -1969.6861 580.7891 301.93 -1090.38 Average Values for the Last 100 Out of 1800 Dynamics Steps Simulation Time 3.6000 Picosecond Total Energy -1407.2371 Kcal/mole (+/- 16.3102) Potential Energy -1994.1899 Kcal/mole (+/- 15.1195) Kinetic Energy 586.9528 Kcal/mole (+/- 14.4343) Temperature 305.13 Kelvin (+/- 7.50) Pressure -34.57 Atmosphere (+/- 1145.09) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1800 Dynamics Steps Current Time 3.6000 Picosecond Current Potential -1969.6861 Kcal/mole Current Kinetic 580.7891 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 36 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 1801 -1384.9928 -1960.5503 575.5575 299.21 -495.92 1802 -1384.3744 -1974.5044 590.1300 306.78 2062.08 1803 -1382.3521 -1981.5672 599.2151 311.50 2447.37 1804 -1379.9357 -1988.9851 609.0494 316.62 527.49 1805 -1381.4226 -1991.0259 609.6033 316.91 -1404.85 1806 -1381.6030 -1968.9180 587.3150 305.32 171.29 1807 -1379.6705 -1976.0647 596.3942 310.04 2759.36 1808 -1379.8267 -1963.6540 583.8273 303.51 2609.95 1809 -1378.6877 -1970.1168 591.4291 307.46 99.96 1810 -1381.5210 -1959.1649 577.6439 300.29 -1118.25 1811 -1375.4988 -1946.1517 570.6529 296.66 1022.79 1812 -1371.5876 -1954.0965 582.5089 302.82 2905.53 1813 -1370.2294 -1954.4171 584.1877 303.69 2104.51 1814 -1373.2214 -1963.1199 589.8985 306.66 -641.61 1815 -1377.7715 -1950.7280 572.9565 297.85 -1178.78 1816 -1379.8264 -1953.3934 573.5671 298.17 1003.22 1817 -1377.0092 -1951.9476 574.9385 298.88 2646.33 1818 -1373.2786 -1970.1086 596.8300 310.27 1724.48 1819 -1374.2974 -1969.7993 595.5019 309.57 -1094.85 1820 -1372.4469 -1959.5041 587.0571 305.18 -1143.04 1821 -1371.5678 -1976.1119 604.5441 314.28 1132.80 1822 -1367.4404 -1963.9824 596.5420 310.12 2703.47 1823 -1369.9334 -1984.6263 614.6929 319.55 1115.08 1824 -1370.1576 -1962.3359 592.1783 307.85 -1399.57 1825 -1366.3525 -1955.7609 589.4084 306.41 -1008.09 1826 -1363.8969 -1959.4791 595.5822 309.62 1389.38 1827 -1367.1187 -1961.2160 594.0974 308.84 2982.86 1828 -1371.6498 -1968.5698 596.9200 310.31 625.72 1829 -1370.5571 -1951.1380 580.5809 301.82 -1526.42 1830 -1371.2513 -1960.9242 589.6729 306.54 -864.21 1831 -1368.1180 -1944.7024 576.5843 299.74 2016.47 1832 -1362.2610 -1969.9355 607.6745 315.90 3076.16 1833 -1366.1170 -1955.5505 589.4335 306.42 141.85 1834 -1368.8104 -1950.0149 581.2045 302.14 -2139.32 1835 -1369.3046 -1955.6020 586.2975 304.79 -1024.26 1836 -1364.2935 -1950.4858 586.1923 304.73 2527.77 1837 -1364.8398 -1980.1740 615.3343 319.88 2401.91 1838 -1367.0162 -1963.0608 596.0446 309.86 -934.96 1839 -1362.7561 -1973.8067 611.0506 317.66 -2828.71 1840 -1367.3700 -1961.9361 594.5660 309.09 -573.95 1841 -1370.1873 -1977.6991 607.5118 315.82 2736.90 1842 -1364.3360 -1975.1111 610.7751 317.51 1661.38 1843 -1373.4771 -1962.9165 589.4394 306.42 -1508.94 1844 -1372.2290 -1962.2321 590.0031 306.72 -2754.36 1845 -1372.9297 -1945.5886 572.6588 297.70 524.40 1846 -1372.2674 -1966.2726 594.0052 308.80 3101.86 1847 -1369.4300 -1951.6074 582.1774 302.65 1196.93 1848 -1370.3497 -1962.0378 591.6881 307.59 -2088.43 1849 -1366.7857 -1955.3852 588.5994 305.99 -2169.58 1850 -1365.6908 -1960.8336 595.1428 309.39 1442.37 Instantaneous Values for Frame Saved at 1850 Dynamics Steps Current Time 3.7000 Picosecond Current Potential -1960.8336 Kcal/mole Current Kinetic 595.1428 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 37 Coordinate File cationc.arc 1851 -1365.9786 -1974.1155 608.1368 316.14 2980.28 1852 -1364.4185 -1965.6737 601.2551 312.57 490.60 1853 -1363.2588 -1959.6943 596.4355 310.06 -2614.72 1854 -1361.0474 -1947.9836 586.9362 305.12 -1154.62 1855 -1360.7419 -1956.2302 595.4883 309.57 2477.05 1856 -1358.6851 -1956.9425 598.2574 311.01 2967.22 1857 -1360.8484 -1964.2254 603.3770 313.67 -332.91 1858 -1360.8783 -1945.4779 584.5997 303.91 -2471.12 1859 -1359.6699 -1959.4795 599.8096 311.81 -291.73 1860 -1358.4870 -1954.5199 596.0329 309.85 2795.44 1861 -1359.2775 -1963.9924 604.7148 314.36 2359.13 1862 -1358.6790 -1962.4335 603.7546 313.86 -1431.85 1863 -1356.9716 -1949.0187 592.0471 307.78 -2453.36 1864 -1358.3178 -1956.5932 598.2754 311.02 351.83 1865 -1355.2870 -1942.6508 587.3638 305.34 3572.91 1866 -1354.1810 -1959.7753 605.5943 314.82 2000.94 1867 -1355.1931 -1940.2599 585.0668 304.15 -1664.98 1868 -1357.6329 -1954.0591 596.4262 310.06 -1940.36 1869 -1350.9880 -1944.2766 593.2886 308.42 1486.46 1870 -1346.1196 -1951.7572 605.6376 314.84 4122.15 1871 -1347.6560 -1955.5084 607.8524 316.00 1232.91 1872 -1348.1530 -1946.5859 598.4330 311.10 -2200.17 1873 -1350.3604 -1965.1113 614.7509 319.58 -1751.05 1874 -1348.9564 -1948.1510 599.1946 311.49 2592.54 1875 -1342.3044 -1973.5590 631.2547 328.16 3932.73 1876 -1340.5908 -1953.0605 612.4697 318.40 317.72 1877 -1346.5337 -1965.4303 618.8966 321.74 -2709.16 1878 -1345.5045 -1957.6897 612.1852 318.25 -1281.21 1879 -1349.8177 -1958.2811 608.4633 316.31 3157.92 1880 -1348.1238 -1975.3100 627.1863 326.05 3111.52 1881 -1354.4445 -1956.0475 601.6030 312.75 -528.75 1882 -1355.5028 -1970.9188 615.4160 319.93 -2933.56 1883 -1349.9835 -1949.6381 599.6546 311.73 -149.59 1884 -1350.4079 -1966.1397 615.7318 320.09 3809.30 1885 -1353.9561 -1970.8297 616.8736 320.68 2717.78 1886 -1355.9098 -1972.0330 616.1231 320.29 -1379.79 1887 -1354.2648 -1968.5150 614.2503 319.32 -2774.42 1888 -1355.9551 -1957.2233 601.2682 312.57 1094.41 1889 -1355.6685 -1969.5987 613.9302 319.15 4082.84 1890 -1357.1539 -1962.5120 605.3580 314.70 2002.77 1891 -1363.4019 -1968.5475 605.1456 314.59 -2150.32 1892 -1363.4518 -1955.4218 591.9700 307.74 -2330.15 1893 -1362.0004 -1956.1590 594.1586 308.88 2045.22 1894 -1361.4599 -1963.8677 602.4078 313.16 4207.11 1895 -1366.5268 -1974.1664 607.6396 315.88 1085.96 1896 -1372.6645 -1985.8951 613.2306 318.79 -3053.64 1897 -1368.1945 -1981.6488 613.4543 318.91 -1828.33 1898 -1368.0557 -1991.6042 623.5485 324.15 2467.60 1899 -1369.2806 -1988.4701 619.1895 321.89 3647.57 1900 -1373.8579 -2004.7304 630.8724 327.96 -185.84 Average Values for the Last 100 Out of 1900 Dynamics Steps Simulation Time 3.8000 Picosecond Total Energy -1364.5485 Kcal/mole (+/- 10.1934) Potential Energy -1962.9873 Kcal/mole (+/- 12.0628) Kinetic Energy 598.4388 Kcal/mole (+/- 13.3030) Temperature 311.10 Kelvin (+/- 6.92) Pressure 524.62 Atmosphere (+/- 2075.67) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1900 Dynamics Steps Current Time 3.8000 Picosecond Current Potential -2004.7304 Kcal/mole Current Kinetic 630.8724 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 38 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 1901 -1372.7241 -1991.3650 618.6409 321.60 -3420.46 1902 -1369.8512 -1979.6550 609.8037 317.01 -970.04 1903 -1367.1583 -1970.2143 603.0559 313.50 3410.85 1904 -1372.0667 -1958.8399 586.7732 305.04 3844.01 1905 -1374.7582 -1967.4065 592.6483 308.09 -746.38 1906 -1372.3534 -1949.8236 577.4702 300.20 -3142.24 1907 -1373.1511 -1955.8759 582.7248 302.93 167.18 1908 -1372.3108 -1944.3771 572.0663 297.39 4488.26 1909 -1375.5281 -1961.8024 586.2743 304.78 3444.34 1910 -1380.7600 -1970.7044 589.9443 306.69 -2107.35 1911 -1379.1434 -1972.7832 593.6398 308.61 -3317.21 1912 -1380.3517 -1984.8248 604.4731 314.24 1205.58 1913 -1380.1432 -1973.0812 592.9380 308.24 5300.51 1914 -1383.4394 -1992.7787 609.3393 316.77 2260.78 1915 -1383.1235 -1977.7206 594.5971 309.10 -3044.99 1916 -1381.6843 -1980.4362 598.7519 311.26 -2560.40 1917 -1380.0322 -1964.7918 584.7596 303.99 2786.25 1918 -1379.3917 -1967.0134 587.6217 305.48 5485.28 1919 -1386.4320 -1973.2185 586.7865 305.04 990.92 1920 -1390.4080 -1969.8413 579.4333 301.22 -3302.23 1921 -1388.3585 -1984.4761 596.1176 309.89 -1414.01 1922 -1385.1941 -1966.5292 581.3351 302.21 4326.71 1923 -1383.2055 -1982.6849 599.4794 311.64 5196.94 1924 -1384.9907 -1976.4759 591.4853 307.49 -165.72 1925 -1388.8787 -1989.7960 600.9173 312.39 -3399.06 1926 -1386.1873 -1994.9569 608.7696 316.47 -195.08 1927 -1384.3576 -1984.5344 600.1768 312.00 4955.79 1928 -1394.1541 -1992.2405 598.0865 310.92 3570.03 1929 -1393.0605 -1977.6566 584.5961 303.91 -1516.67 1930 -1393.4782 -1986.2999 592.8217 308.18 -3016.22 1931 -1387.7074 -1972.1465 584.4391 303.82 1761.05 1932 -1390.2396 -1968.1925 577.9528 300.45 5876.92 1933 -1389.9144 -1950.4071 560.4927 291.37 2984.43 1934 -1392.7077 -1955.8107 563.1029 292.73 -1831.02 1935 -1389.6929 -1972.6134 582.9206 303.03 -1811.62 1936 -1389.3272 -1965.6588 576.3316 299.61 3168.55 1937 -1387.4572 -1991.2625 603.8053 313.89 5000.73 1938 -1386.6417 -1983.1061 596.4644 310.07 904.35 1939 -1390.0227 -1997.1105 607.0878 315.60 -3130.40 1940 -1388.6921 -2000.7985 612.1064 318.21 -1376.20 1941 -1385.5779 -1997.3862 611.8083 318.05 3611.17 1942 -1383.4042 -1988.7288 605.3247 314.68 3820.52 1943 -1383.9736 -1971.4926 587.5190 305.42 -364.87 1944 -1379.7520 -1983.6512 603.8992 313.94 -2788.93 1945 -1378.3771 -1971.8217 593.4447 308.51 446.97 1946 -1380.4561 -1979.5188 599.0627 311.43 4082.75 1947 -1377.9446 -1963.0558 585.1112 304.17 2529.57 1948 -1380.7874 -1977.6879 596.9005 310.30 -1406.35 1949 -1381.2970 -1992.8601 611.5631 317.92 -2205.34 1950 -1379.0739 -2001.0761 622.0022 323.35 1571.21 Instantaneous Values for Frame Saved at 1950 Dynamics Steps Current Time 3.9000 Picosecond Current Potential -2001.0761 Kcal/mole Current Kinetic 622.0022 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 39 Coordinate File cationc.arc 1951 -1382.2846 -2008.4591 626.1745 325.52 3190.53 1952 -1381.5392 -1983.3032 601.7639 312.83 568.20 1953 -1380.9839 -1993.8729 612.8890 318.61 -2300.28 1954 -1385.1520 -1989.8090 604.6570 314.33 -718.02 1955 -1386.6881 -2002.9781 616.2900 320.38 2637.10 1956 -1388.4233 -1986.5741 598.1508 310.95 2541.40 1957 -1390.7903 -1982.7530 591.9628 307.73 -393.88 1958 -1391.3196 -1980.9949 589.6753 306.55 -1898.01 1959 -1388.7688 -1993.0289 604.2601 314.13 848.01 1960 -1387.8440 -1995.5394 607.6954 315.91 3187.00 1961 -1388.9460 -1970.2802 581.3342 302.21 1985.09 1962 -1388.1144 -1969.1448 581.0304 302.05 -1181.98 1963 -1386.7432 -1964.9289 578.1857 300.57 -963.67 1964 -1389.6307 -1982.6916 593.0608 308.31 2195.03 1965 -1388.7088 -1973.4453 584.7365 303.98 3540.43 1966 -1392.3741 -1971.8810 579.5069 301.26 1028.34 1967 -1391.7267 -1968.6148 576.8881 299.90 -1658.80 1968 -1389.6950 -1984.6774 594.9824 309.30 -179.81 1969 -1385.6019 -1998.3987 612.7968 318.57 2925.04 1970 -1386.3209 -1994.8914 608.5705 316.37 3009.71 1971 -1392.0601 -1990.5700 598.5099 311.14 -535.42 1972 -1392.1757 -1980.5603 588.3846 305.87 -1934.54 1973 -1390.8348 -2001.4896 610.6549 317.45 745.31 1974 -1387.6987 -1998.0660 610.3673 317.30 3553.81 1975 -1387.4439 -1998.9847 611.5409 317.91 2301.09 1976 -1385.1348 -1981.6509 596.5161 310.10 -1422.71 1977 -1382.8719 -1976.8840 594.0121 308.80 -1423.13 1978 -1381.8804 -1996.0665 614.1860 319.29 1779.21 1979 -1379.5739 -1986.1991 606.6253 315.36 3834.55 1980 -1381.4427 -1998.1726 616.7299 320.61 1054.12 1981 -1386.3913 -1974.0494 587.6582 305.50 -2072.34 1982 -1388.5688 -1993.5962 605.0274 314.53 -750.06 1983 -1382.8475 -1997.8443 614.9968 319.71 2640.24 1984 -1384.0889 -2000.2878 616.1989 320.33 3654.26 1985 -1385.8337 -2010.3194 624.4857 324.64 -51.97 1986 -1382.3141 -1979.6704 597.3563 310.54 -1639.95 1987 -1382.4658 -2000.9648 618.4990 321.53 412.73 1988 -1382.2623 -1985.5889 603.3266 313.64 3436.21 1989 -1380.0141 -2009.0534 629.0394 327.01 3039.69 1990 -1381.4220 -1990.0261 608.6041 316.39 -516.75 1991 -1379.1726 -1988.1549 608.9823 316.58 -1461.18 1992 -1377.9052 -1989.9926 612.0874 318.20 767.64 1993 -1379.9520 -1989.3831 609.4311 316.82 3653.28 1994 -1387.1163 -2008.5852 621.4689 323.07 2190.73 1995 -1389.2602 -1985.4480 596.1878 309.93 -987.02 1996 -1386.0386 -1986.0840 600.0454 311.94 -1550.68 1997 -1385.8161 -1982.4057 596.5896 310.14 1160.64 1998 -1380.4909 -1999.1430 618.6521 321.61 3436.46 1999 -1380.0502 -1999.5460 619.4958 322.05 1601.74 2000 -1380.4158 -1985.5250 605.1092 314.57 -1455.13 Average Values for the Last 100 Out of 2000 Dynamics Steps Simulation Time 4.0000 Picosecond Total Energy -1384.1492 Kcal/mole (+/- 5.6036) Potential Energy -1982.8717 Kcal/mole (+/- 13.9558) Kinetic Energy 598.7225 Kcal/mole (+/- 14.0031) Temperature 311.25 Kelvin (+/- 7.28) Pressure 817.81 Atmosphere (+/- 2517.22) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2000 Dynamics Steps Current Time 4.0000 Picosecond Current Potential -1985.5250 Kcal/mole Current Kinetic 605.1092 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 40 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 2001 -1382.2182 -1973.9832 591.7650 307.63 -1527.60 2002 -1381.1990 -1974.4110 593.2120 308.38 1916.72 2003 -1378.3981 -1983.1256 604.7275 314.37 3711.55 2004 -1388.0137 -1972.9705 584.9569 304.09 1353.74 2005 -1386.7491 -1973.7412 586.9921 305.15 -1763.12 2006 -1385.3857 -1956.9993 571.6136 297.16 -942.56 2007 -1382.1687 -1975.9407 593.7720 308.68 2783.49 2008 -1385.3703 -1984.4331 599.0627 311.43 3575.98 2009 -1386.6880 -1989.9257 603.2377 313.60 633.62 2010 -1387.6661 -1985.9420 598.2759 311.02 -2242.01 2011 -1388.2329 -1975.8097 587.5768 305.45 -378.45 2012 -1385.5004 -1994.4581 608.9577 316.57 2547.66 2013 -1383.6254 -1972.5153 588.8898 306.14 2899.68 2014 -1386.3019 -1981.1787 594.8768 309.25 -17.20 2015 -1382.6940 -1953.1051 570.4111 296.53 -1800.66 2016 -1381.1884 -1959.5049 578.3165 300.64 709.01 2017 -1380.7537 -1962.0907 581.3370 302.21 3178.68 2018 -1378.9001 -1955.5159 576.6158 299.76 2709.01 2019 -1380.3619 -1970.3788 590.0170 306.72 -923.45 2020 -1381.3910 -1952.0716 570.6806 296.67 -1770.92 2021 -1379.0179 -1979.8064 600.7885 312.32 868.60 2022 -1378.2031 -1965.8788 587.6757 305.51 2827.33 2023 -1374.5063 -1965.0496 590.5433 307.00 1466.50 2024 -1375.8099 -1956.8806 581.0707 302.07 -1696.60 2025 -1374.9203 -1950.8323 575.9120 299.39 -978.70 2026 -1374.9544 -1965.1949 590.2405 306.84 1851.15 2027 -1373.3235 -1959.1140 585.7905 304.53 3128.12 2028 -1380.0505 -1971.9912 591.9407 307.72 476.44 2029 -1375.0254 -1957.4239 582.3985 302.76 -1837.17 2030 -1374.6780 -1979.0813 604.4033 314.20 -225.96 2031 -1373.2217 -1984.7028 611.4811 317.88 2224.85 2032 -1371.6773 -1982.0263 610.3489 317.29 1998.01 2033 -1369.9467 -1978.4856 608.5388 316.35 -1042.98 2034 -1368.2855 -1967.5409 599.2554 311.53 -1974.97 2035 -1370.3470 -1977.0118 606.6648 315.38 450.39 2036 -1372.8331 -1977.7322 604.8991 314.46 2956.48 2037 -1376.8415 -1971.7555 594.9140 309.27 1559.55 2038 -1380.1645 -1956.8628 576.6984 299.80 -1299.14 2039 -1378.4570 -1967.8768 589.4197 306.41 -1166.08 2040 -1376.3030 -1966.7592 590.4562 306.95 1524.17 2041 -1382.3795 -1979.9613 597.5819 310.66 2601.99 2042 -1387.6554 -1979.9014 592.2460 307.88 98.23 2043 -1384.0248 -1973.8946 589.8699 306.65 -2118.48 2044 -1383.2593 -1978.9596 595.7003 309.68 -916.18 2045 -1383.5145 -1978.9420 595.4275 309.54 2227.08 2046 -1385.7100 -1978.4934 592.7834 308.16 2271.24 2047 -1389.7447 -1965.1792 575.4345 299.14 -636.42 2048 -1389.9198 -1960.5813 570.6615 296.66 -2135.39 2049 -1390.0564 -1956.5678 566.5114 294.50 -20.10 2050 -1390.3214 -1962.7312 572.4098 297.57 2619.12 Instantaneous Values for Frame Saved at 2050 Dynamics Steps Current Time 4.1000 Picosecond Current Potential -1962.7312 Kcal/mole Current Kinetic 572.4098 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 41 Coordinate File cationc.arc 2051 -1387.1161 -1961.2276 574.1115 298.45 1539.37 2052 -1384.3164 -1959.9202 575.6038 299.23 -1653.31 2053 -1380.5620 -1959.3898 578.8278 300.91 -2062.04 2054 -1379.5773 -1958.8179 579.2406 301.12 1216.34 2055 -1376.9511 -1968.8133 591.8623 307.68 3286.75 2056 -1379.5562 -1972.5862 593.0300 308.29 1008.21 2057 -1382.0292 -1964.6658 582.6366 302.89 -1980.97 2058 -1382.2176 -1960.6130 578.3954 300.68 -972.13 2059 -1388.7882 -1964.4550 575.6668 299.26 2143.13 2060 -1387.7528 -1961.5231 573.7703 298.28 2785.12 2061 -1388.3700 -1970.5072 582.1372 302.63 -56.17 2062 -1388.0124 -1963.5126 575.5002 299.18 -2228.22 2063 -1381.7185 -1961.8271 580.1085 301.57 -439.58 2064 -1379.7901 -1963.6114 583.8213 303.50 2505.81 2065 -1379.8442 -1966.6594 586.8152 305.06 2358.10 2066 -1381.7366 -1975.5881 593.8515 308.72 -872.08 2067 -1378.1086 -1967.1037 588.9950 306.19 -2027.32 2068 -1376.3161 -1970.7101 594.3940 309.00 179.69 2069 -1377.6531 -1966.1204 588.4672 305.92 2487.11 2070 -1382.9718 -1972.1238 589.1520 306.27 1540.23 2071 -1384.1731 -1969.0662 584.8930 304.06 -1582.07 2072 -1379.1153 -1968.6247 589.5094 306.46 -1971.26 2073 -1376.7924 -1968.4238 591.6314 307.56 538.32 2074 -1381.8646 -1955.8143 573.9497 298.37 2480.37 2075 -1387.6755 -1965.1024 577.4270 300.18 706.45 2076 -1389.6104 -1953.9242 564.3138 293.36 -1717.41 2077 -1388.5702 -1968.1364 579.5662 301.29 -1373.74 2078 -1384.9177 -1967.2519 582.3342 302.73 897.81 2079 -1384.2858 -1975.8985 591.6126 307.55 2080.65 2080 -1388.5800 -1984.6721 596.0921 309.88 -34.33 2081 -1390.7838 -1985.2197 594.4358 309.02 -2231.96 2082 -1388.2293 -1989.2198 600.9904 312.43 -1629.10 2083 -1388.4842 -1983.7997 595.3155 309.48 1028.29 2084 -1386.7723 -1978.9381 592.1658 307.84 1645.78 2085 -1387.9162 -1967.3953 579.4792 301.25 -514.48 2086 -1391.2146 -1967.1611 575.9465 299.41 -2320.85 2087 -1389.8669 -1956.0108 566.1439 294.31 -823.07 2088 -1394.7941 -1959.1267 564.3325 293.37 1722.09 2089 -1397.0053 -1945.9816 548.9763 285.39 1630.40 2090 -1395.3343 -1962.2949 566.9606 294.74 -983.05 2091 -1392.9844 -1960.8412 567.8568 295.20 -2269.66 2092 -1393.0472 -1965.1338 572.0867 297.40 -13.45 2093 -1393.3708 -1974.6753 581.3045 302.19 1669.61 2094 -1392.7000 -1962.8504 570.1503 296.40 713.25 2095 -1390.3813 -1985.4456 595.0644 309.35 -1817.74 2096 -1386.6670 -1970.7522 584.0852 303.64 -1736.76 2097 -1387.4209 -1977.0622 589.6414 306.53 620.16 2098 -1382.8936 -1965.5610 582.6675 302.90 1439.75 2099 -1385.1519 -1958.4916 573.3397 298.05 74.10 2100 -1383.9860 -1973.6007 589.6148 306.51 -2039.70 Average Values for the Last 100 Out of 2100 Dynamics Steps Simulation Time 4.2000 Picosecond Total Energy -1383.2594 Kcal/mole (+/- 6.0712) Potential Energy -1969.2157 Kcal/mole (+/- 9.8299) Kinetic Energy 585.9564 Kcal/mole (+/- 11.7702) Temperature 304.61 Kelvin (+/- 6.12) Pressure 327.01 Atmosphere (+/- 1779.83) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2100 Dynamics Steps Current Time 4.2000 Picosecond Current Potential -1973.6007 Kcal/mole Current Kinetic 589.6148 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 42 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 2101 -1384.3375 -1952.0619 567.7244 295.13 -968.84 2102 -1385.5669 -1960.8244 575.2575 299.05 1218.80 2103 -1384.4377 -1941.9692 557.5316 289.84 1301.76 2104 -1383.6402 -1953.7509 570.1107 296.37 -509.81 2105 -1380.1958 -1960.0774 579.8816 301.45 -2060.54 2106 -1379.7361 -1950.8812 571.1451 296.91 -423.78 2107 -1379.5826 -1958.0725 578.4899 300.73 1233.83 2108 -1379.2275 -1946.0256 566.7982 294.65 955.79 2109 -1379.4843 -1978.0569 598.5726 311.17 -1128.06 2110 -1380.8496 -1974.6420 593.7925 308.69 -2262.05 2111 -1382.7977 -1967.3992 584.6015 303.91 -338.98 2112 -1383.2192 -1954.7449 571.5257 297.11 1184.43 2113 -1384.3678 -1944.1348 559.7670 291.00 868.53 2114 -1385.0898 -1960.4486 575.3588 299.10 -1042.84 2115 -1384.7448 -1944.7453 560.0005 291.12 -1350.88 2116 -1384.2186 -1945.2178 560.9991 291.64 116.63 2117 -1383.4807 -1928.7981 545.3174 283.49 1655.36 2118 -1382.8390 -1942.7664 559.9274 291.08 1247.86 2119 -1380.5720 -1951.2299 570.6579 296.66 -611.85 2120 -1381.9864 -1956.7585 574.7721 298.80 -988.94 2121 -1376.6279 -1946.8369 570.2090 296.43 269.39 2122 -1376.8971 -1945.1627 568.2656 295.42 1798.31 2123 -1378.6527 -1960.0603 581.4076 302.25 1060.92 2124 -1380.8815 -1958.9083 578.0268 300.49 -512.90 2125 -1382.9562 -1974.1380 591.1817 307.33 -1187.77 2126 -1385.5343 -1948.2473 562.7130 292.53 317.85 2127 -1384.0839 -1966.8353 582.7514 302.95 1626.12 2128 -1391.0266 -1957.3127 566.2860 294.39 624.77 2129 -1395.3557 -1978.4584 583.1027 303.13 -1116.76 2130 -1390.4058 -1971.5466 581.1408 302.11 -1656.04 2131 -1388.0691 -1956.2015 568.1324 295.35 548.89 2132 -1391.1588 -1975.7173 584.5585 303.89 975.39 2133 -1391.4823 -1956.2187 564.7364 293.58 220.92 2134 -1391.1172 -1991.0745 599.9574 311.89 -1583.91 2135 -1390.1141 -1948.3645 558.2505 290.21 -1429.74 2136 -1389.0064 -1971.6422 582.6357 302.89 461.08 2137 -1388.4376 -1955.6071 567.1695 294.85 606.56 2138 -1386.3561 -1958.7362 572.3801 297.55 313.68 2139 -1387.5159 -1981.6848 594.1689 308.88 -1426.17 2140 -1388.5238 -1945.7585 557.2347 289.68 -655.58 2141 -1390.2660 -1974.6095 584.3435 303.77 311.07 2142 -1385.9854 -1938.6957 552.7103 287.33 1044.06 2143 -1385.7689 -1975.7357 589.9668 306.70 553.86 2144 -1385.7315 -1963.9170 578.1855 300.57 -1039.02 2145 -1390.9413 -1967.0755 576.1342 299.51 -662.71 2146 -1389.8875 -1977.6804 587.7929 305.57 -504.67 2147 -1387.6214 -1955.0677 567.4462 294.99 830.15 2148 -1391.9923 -1996.3568 604.3645 314.18 210.48 2149 -1389.2851 -1966.0641 576.7790 299.84 -1027.54 2150 -1390.1793 -1984.6713 594.4919 309.05 -1551.40 Instantaneous Values for Frame Saved at 2150 Dynamics Steps Current Time 4.3000 Picosecond Current Potential -1984.6713 Kcal/mole Current Kinetic 594.4919 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 43 Coordinate File cationc.arc 2151 -1389.0180 -1960.3476 571.3296 297.01 -901.14 2152 -1387.8432 -1960.4448 572.6016 297.67 966.22 2153 -1389.8304 -1976.4506 586.6201 304.96 126.65 2154 -1389.8241 -1956.1249 566.3008 294.39 -1305.47 2155 -1387.8496 -1960.7560 572.9065 297.83 -2191.21 2156 -1385.4008 -1931.7006 546.2999 284.00 -667.53 2157 -1388.7792 -1954.9555 566.1763 294.33 1040.05 2158 -1392.8193 -1955.7252 562.9059 292.63 10.05 2159 -1391.7567 -1968.0136 576.2569 299.57 -1896.02 2160 -1390.0526 -1972.4553 582.4027 302.76 -2855.24 2161 -1389.8582 -1963.5418 573.6836 298.23 -799.97 2162 -1386.2807 -1996.3446 610.0639 317.14 383.43 2163 -1383.3330 -1989.9738 606.6408 315.37 -726.46 2164 -1382.7315 -2007.0083 624.2768 324.53 -3032.23 2165 -1380.6310 -1987.5966 606.9656 315.53 -3459.30 2166 -1382.3945 -1977.1577 594.7632 309.19 -738.42 2167 -1384.2926 -1977.1670 592.8744 308.21 757.69 2168 -1388.4481 -1968.3640 579.9159 301.47 -465.98 2169 -1389.8734 -1974.0569 584.1835 303.69 -2946.23 2170 -1389.1661 -1949.9635 560.7975 291.53 -2356.30 2171 -1390.1477 -1963.6363 573.4887 298.13 311.85 2172 -1387.4802 -1970.7424 583.2621 303.21 977.33 2173 -1387.9413 -1986.1936 598.2524 311.00 -963.17 2174 -1387.0218 -1998.1035 611.0817 317.67 -3368.32 2175 -1384.3476 -1985.3427 600.9951 312.43 -2158.08 2176 -1384.7427 -1997.8339 613.0912 318.72 389.12 2177 -1384.3376 -1983.7076 599.3701 311.59 818.43 2178 -1386.5933 -1992.2356 605.6422 314.85 -1150.18 2179 -1386.6292 -1979.4180 592.7888 308.16 -2625.63 2180 -1379.9687 -1956.7061 576.7374 299.82 -801.09 2181 -1376.4855 -1952.7006 576.2152 299.55 1284.01 2182 -1374.7006 -1937.4118 562.7113 292.53 1433.04 2183 -1376.4281 -1952.6735 576.2454 299.56 -568.35 2184 -1373.1916 -1946.2178 573.0262 297.89 -1728.51 2185 -1377.4929 -1948.3713 570.8784 296.77 -54.83 2186 -1377.3222 -1958.3493 581.0271 302.05 1479.71 2187 -1379.8468 -1962.0499 582.2031 302.66 972.16 2188 -1383.0661 -1984.2497 601.1836 312.53 -1122.81 2189 -1380.4249 -1981.8404 601.4155 312.65 -1634.57 2190 -1378.9275 -1982.7990 603.8715 313.93 8.38 2191 -1378.5546 -1977.1583 598.6037 311.19 1228.86 2192 -1375.4339 -1975.6067 600.1729 312.00 492.55 2193 -1378.5976 -1975.6035 597.0059 310.36 -1539.78 2194 -1376.6786 -1957.0658 580.3872 301.72 -1561.01 2195 -1375.7249 -1954.6850 578.9601 300.98 558.22 2196 -1372.7547 -1948.3250 575.5703 299.21 1696.23 2197 -1369.8862 -1940.4874 570.6012 296.63 746.71 2198 -1375.6557 -1949.9436 574.2879 298.55 -973.55 2199 -1371.2811 -1939.0896 567.8084 295.18 -611.93 2200 -1370.7157 -1945.8324 575.1167 298.98 1113.91 Average Values for the Last 100 Out of 2200 Dynamics Steps Simulation Time 4.4000 Picosecond Total Energy -1384.0480 Kcal/mole (+/- 5.5478) Potential Energy -1963.9352 Kcal/mole (+/- 16.4456) Kinetic Energy 579.8872 Kcal/mole (+/- 15.5317) Temperature 301.46 Kelvin (+/- 8.07) Pressure -328.93 Atmosphere (+/- 1271.03) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2200 Dynamics Steps Current Time 4.4000 Picosecond Current Potential -1945.8324 Kcal/mole Current Kinetic 575.1167 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 44 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 2201 -1369.0278 -1942.3981 573.3703 298.07 1711.47 2202 -1375.5923 -1947.5663 571.9741 297.34 523.24 2203 -1371.3800 -1954.7085 583.3285 303.25 -1222.68 2204 -1369.1513 -1948.0852 578.9340 300.96 -605.85 2205 -1370.7695 -1956.8681 586.0986 304.69 950.29 2206 -1371.2971 -1944.1207 572.8235 297.79 1370.24 2207 -1373.6578 -1956.9491 583.2913 303.23 87.24 2208 -1376.0618 -1952.3803 576.3185 299.60 -1299.89 2209 -1376.7514 -1958.4209 581.6695 302.38 -647.90 2210 -1376.0719 -1959.6082 583.5364 303.35 696.55 2211 -1375.8659 -1955.4972 579.6313 301.32 1030.05 2212 -1382.1126 -1967.0533 584.9407 304.08 -636.80 2213 -1378.8684 -1972.2858 593.4174 308.49 -1600.69 2214 -1377.0158 -1977.9832 600.9674 312.42 -881.31 2215 -1376.6608 -1976.1178 599.4570 311.63 226.34 2216 -1374.5174 -1977.1900 602.6726 313.30 -122.91 2217 -1376.1066 -1969.4868 593.3802 308.47 -1239.12 2218 -1379.8935 -1974.8828 594.9892 309.31 -1699.49 2219 -1379.6098 -1958.0947 578.4849 300.73 -1099.97 2220 -1378.5721 -1958.3739 579.8018 301.41 -299.11 2221 -1381.8171 -1949.2803 567.4633 295.00 -708.76 2222 -1381.6428 -1944.7859 563.1430 292.75 -1249.52 2223 -1380.8772 -1957.5608 576.6836 299.79 -1384.71 2224 -1380.4961 -1956.9404 576.4443 299.67 -907.36 2225 -1382.5514 -1966.6945 584.1431 303.67 -1076.91 2226 -1384.6316 -1966.4601 581.8285 302.47 -1337.34 2227 -1383.8541 -1977.8950 594.0409 308.82 -1242.91 2228 -1385.9647 -1977.1499 591.1852 307.33 -1153.95 2229 -1387.7269 -1983.2170 595.4901 309.57 -1027.47 2230 -1389.7171 -1980.1573 590.4401 306.94 -1395.69 2231 -1392.6312 -1979.6133 586.9821 305.15 -1206.34 2232 -1395.2663 -1984.1041 588.8379 306.11 -794.86 2233 -1394.9582 -1983.5033 588.5451 305.96 -581.38 2234 -1399.1781 -1986.8821 587.7040 305.52 -1079.13 2235 -1398.5304 -1978.9788 580.4484 301.75 -1475.20 2236 -1400.4670 -1977.6031 577.1360 300.03 -1201.09 2237 -1400.4973 -1978.4698 577.9725 300.46 -510.12 2238 -1404.2748 -1976.0685 571.7937 297.25 -506.79 2239 -1405.0593 -1965.2753 560.2161 291.23 -732.65 2240 -1402.8742 -1969.0253 566.1511 294.32 -895.08 2241 -1404.4912 -1961.2801 556.7888 289.45 -437.46 2242 -1403.8675 -1973.0126 569.1451 295.87 279.29 2243 -1404.6265 -1972.7696 568.1431 295.35 0.15 2244 -1410.6046 -1969.7108 559.1062 290.65 -562.52 2245 -1412.9100 -1979.6125 566.7025 294.60 -738.66 2246 -1413.9629 -1981.8417 567.8788 295.21 62.61 2247 -1413.7076 -2002.0853 588.3777 305.87 433.13 2248 -1411.6038 -1999.3662 587.7624 305.55 -221.52 2249 -1413.6742 -2002.4924 588.8182 306.10 -1159.66 2250 -1413.3019 -2006.2287 592.9269 308.24 -1179.57 Instantaneous Values for Frame Saved at 2250 Dynamics Steps Current Time 4.5000 Picosecond Current Potential -2006.2287 Kcal/mole Current Kinetic 592.9269 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 45 Coordinate File cationc.arc 2251 -1416.0978 -2004.6467 588.5488 305.96 10.71 2252 -1415.1155 -2012.1086 596.9931 310.35 198.33 2253 -1414.4324 -1991.9479 577.5155 300.22 -720.47 2254 -1417.0071 -1991.2700 574.2629 298.53 -1475.94 2255 -1414.2046 -1987.6345 573.4299 298.10 -890.82 2256 -1415.4945 -1990.7561 575.2616 299.05 551.88 2257 -1420.0316 -1995.0572 575.0256 298.93 296.09 2258 -1416.9057 -1980.2874 563.3817 292.88 -849.28 2259 -1416.7544 -1986.0420 569.2877 295.95 -1298.49 2260 -1416.4934 -1987.3679 570.8745 296.77 -170.12 2261 -1415.4833 -2002.7255 587.2422 305.28 968.95 2262 -1415.6801 -1996.8116 581.1315 302.10 247.54 2263 -1418.8662 -1990.9282 572.0620 297.39 -858.84 2264 -1419.3175 -2000.3861 581.0686 302.07 -1050.59 2265 -1415.5764 -1993.8476 578.2712 300.62 461.37 2266 -1417.7279 -2008.1216 590.3936 306.92 1179.06 2267 -1418.4775 -1991.0525 572.5750 297.66 -54.26 2268 -1420.2266 -1979.8104 559.5838 290.90 -1227.49 2269 -1420.1787 -1980.9132 560.7345 291.50 -690.60 2270 -1421.5228 -1981.7953 560.2725 291.26 1208.62 2271 -1424.9507 -1997.3741 572.4234 297.58 1281.55 2272 -1425.8628 -1988.7397 562.8769 292.61 -416.33 2273 -1423.6676 -1985.3318 561.6641 291.98 -1318.78 2274 -1424.8166 -1999.0459 574.2293 298.52 -223.83 2275 -1418.7295 -2013.2437 594.5142 309.06 1534.36 2276 -1421.5678 -2013.9926 592.4248 307.97 813.26 2277 -1415.9900 -1995.1702 579.1802 301.09 -1289.15 2278 -1417.5849 -1987.6377 570.0528 296.34 -1461.22 2279 -1419.8852 -1985.5214 565.6362 294.05 796.27 2280 -1422.7121 -1989.7245 567.0124 294.76 2096.94 2281 -1424.5616 -1991.8217 567.2601 294.89 316.47 2282 -1426.2593 -1978.8928 552.6335 287.29 -1638.24 2283 -1424.2212 -1977.3840 553.1628 287.56 -854.09 2284 -1423.8156 -1991.2958 567.4802 295.01 1444.94 2285 -1422.3255 -2004.6599 582.3345 302.73 1517.68 2286 -1425.0074 -2009.7006 584.6932 303.96 -1015.35 2287 -1426.5192 -2007.4001 580.8809 301.97 -2252.80 2288 -1423.8093 -2006.0329 582.2236 302.67 -521.75 2289 -1426.2698 -2012.3940 586.1242 304.70 1122.35 2290 -1427.0848 -2012.2824 585.1976 304.22 62.80 2291 -1427.1784 -2005.6369 578.4585 300.71 -2227.65 2292 -1425.6523 -1999.9730 574.3207 298.56 -2151.42 2293 -1426.7467 -2001.5445 574.7978 298.81 19.18 2294 -1425.2230 -2001.1642 575.9412 299.41 877.46 2295 -1431.1037 -2005.9002 574.7965 298.81 -1017.68 2296 -1433.4892 -2005.8085 572.3193 297.52 -2963.10 2297 -1431.5894 -2002.5746 570.9852 296.83 -1723.74 2298 -1430.4503 -2014.6273 584.1770 303.69 579.63 2299 -1434.0837 -2006.9226 572.8389 297.79 63.68 2300 -1436.5209 -2005.5903 569.0694 295.83 -2350.47 Average Values for the Last 100 Out of 2300 Dynamics Steps Simulation Time 4.6000 Picosecond Total Energy -1405.5802 Kcal/mole (+/- 19.8936) Potential Energy -1983.4703 Kcal/mole (+/- 18.8362) Kinetic Energy 577.8901 Kcal/mole (+/- 10.9838) Temperature 300.42 Kelvin (+/- 5.71) Pressure -438.15 Atmosphere (+/- 1014.44) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2300 Dynamics Steps Current Time 4.6000 Picosecond Current Potential -2005.5903 Kcal/mole Current Kinetic 569.0694 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 46 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 2301 -1438.2072 -2005.0083 566.8011 294.65 -3071.79 2302 -1434.4611 -2001.5242 567.0631 294.79 -967.84 2303 -1429.3755 -2011.1500 581.7744 302.44 466.61 2304 -1428.2157 -2001.3623 573.1466 297.95 -802.40 2305 -1432.9599 -1994.9129 561.9530 292.13 -2750.81 2306 -1431.8421 -1998.1970 566.3549 294.42 -2267.31 2307 -1431.5612 -2002.7374 571.1762 296.93 -183.55 2308 -1431.6265 -2003.6028 571.9763 297.34 20.47 2309 -1431.7318 -1998.8399 567.1081 294.81 -1597.26 2310 -1433.5117 -1992.2543 558.7426 290.47 -2537.95 2311 -1434.4418 -1996.6250 562.1831 292.25 -1338.88 2312 -1435.4894 -2012.5622 577.0728 299.99 188.35 2313 -1431.2222 -2009.4872 578.2650 300.61 -247.71 2314 -1430.5314 -2001.7681 571.2367 296.96 -1927.42 2315 -1434.0770 -2001.3604 567.2835 294.91 -2126.71 2316 -1439.7857 -2004.4687 564.6831 293.55 -541.88 2317 -1441.2323 -2010.4044 569.1721 295.89 337.99 2318 -1443.1357 -2002.9007 559.7651 291.00 -862.61 2319 -1446.1172 -1981.2944 535.1771 278.21 -2218.84 2320 -1443.3175 -1979.1170 535.7995 278.54 -1291.24 2321 -1446.1022 -1985.1526 539.0504 280.23 593.51 2322 -1447.2064 -1984.6245 537.4181 279.38 661.08 2323 -1446.3605 -1981.5759 535.2154 278.23 -1272.67 2324 -1446.4125 -1967.1256 520.7132 270.70 -2018.48 2325 -1444.0649 -1969.9692 525.9043 273.39 -287.94 2326 -1445.9096 -1978.6811 532.7715 276.96 1182.68 2327 -1444.8262 -1991.4141 546.5880 284.15 -333.78 2328 -1441.6742 -1986.9943 545.3201 283.49 -2737.28 2329 -1442.3876 -1981.8099 539.4223 280.42 -2142.91 2330 -1444.7680 -1993.5080 548.7400 285.27 112.78 2331 -1445.4678 -2000.9547 555.4870 288.77 797.13 2332 -1439.9794 -2013.7014 573.7220 298.25 -1479.98 2333 -1435.7244 -1998.8827 563.1583 292.76 -3167.99 2334 -1437.6902 -2001.6285 563.9384 293.17 -1596.39 2335 -1436.6280 -1997.4555 560.8275 291.55 808.22 2336 -1436.3002 -2004.0986 567.7984 295.17 631.87 2337 -1437.8762 -2015.5211 577.6449 300.29 -2449.40 2338 -1438.9363 -1999.8918 560.9555 291.62 -3188.91 2339 -1440.9542 -2006.8176 565.8634 294.17 -681.27 2340 -1436.6058 -1993.2305 556.6246 289.36 1605.79 2341 -1442.6959 -2010.6819 567.9860 295.27 283.17 2342 -1440.7934 -2010.0836 569.2902 295.95 -2781.60 2343 -1437.8759 -2000.2964 562.4205 292.38 -2028.46 2344 -1434.0686 -2007.0959 573.0273 297.89 1003.24 2345 -1430.5440 -1984.5158 553.9718 287.98 2361.43 2346 -1430.0114 -2010.9047 580.8933 301.98 -503.93 2347 -1431.2630 -1991.0158 559.7528 290.99 -2730.81 2348 -1430.8950 -2003.7636 572.8686 297.81 -535.24 2349 -1430.7019 -1985.1603 554.4584 288.24 2443.21 2350 -1433.9898 -1986.1225 552.1327 287.03 2628.42 Instantaneous Values for Frame Saved at 2350 Dynamics Steps Current Time 4.7000 Picosecond Current Potential -1986.1225 Kcal/mole Current Kinetic 552.1327 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 47 Coordinate File cationc.arc 2351 -1430.6691 -1999.5219 568.8528 295.72 -1057.18 2352 -1433.0335 -1984.8173 551.7838 286.85 -1915.05 2353 -1438.3117 -2015.5493 577.2377 300.08 291.77 2354 -1437.7748 -1983.3111 545.5363 283.60 2969.54 2355 -1437.4201 -2012.9073 575.4872 299.17 1588.40 2356 -1439.3699 -1996.5245 557.1546 289.64 -2128.25 2357 -1439.2072 -2015.2185 576.0113 299.44 -1785.36 2358 -1438.3172 -2011.8362 573.5190 298.15 1086.20 2359 -1442.7546 -1993.2786 550.5240 286.19 3028.85 2360 -1443.7657 -2016.4031 572.6374 297.69 -47.26 2361 -1444.6324 -1994.4596 549.8272 285.83 -2344.16 2362 -1444.7783 -2025.5890 580.8107 301.94 -793.30 2363 -1438.3416 -2002.9545 564.6128 293.52 2405.75 2364 -1440.3376 -2017.4041 577.0665 299.99 2708.95 2365 -1442.6988 -2019.8086 577.1098 300.01 -990.68 2366 -1444.1268 -2024.9175 580.7907 301.93 -2051.48 2367 -1440.5449 -2038.6388 598.0939 310.92 104.89 2368 -1438.1149 -2012.7856 574.6707 298.75 2833.68 2369 -1436.1726 -2026.7972 590.6246 307.04 1737.97 2370 -1434.3515 -2017.1716 582.8201 302.98 -1073.51 2371 -1439.5513 -2028.3396 588.7884 306.08 -1014.59 2372 -1439.3096 -2025.9599 586.6504 304.97 1338.46 2373 -1446.4931 -2015.3453 568.8522 295.72 2865.43 2374 -1444.2724 -2022.0160 577.7436 300.34 919.46 2375 -1441.9983 -2013.1834 571.1851 296.93 -1049.57 2376 -1438.8194 -2027.6441 588.8246 306.10 42.48 2377 -1442.0905 -2018.2726 576.1821 299.53 2512.27 2378 -1441.3193 -2016.1763 574.8570 298.84 2643.35 2379 -1438.7329 -2010.6701 571.9372 297.32 -35.41 2380 -1435.6471 -2009.7140 574.0669 298.43 -741.06 2381 -1432.6999 -2019.4749 586.7750 305.04 1164.77 2382 -1432.9072 -2009.1147 576.2074 299.54 3038.15 2383 -1428.5687 -2017.8786 589.3100 306.36 1566.83 2384 -1427.7507 -1997.1639 569.4131 296.01 -967.55 2385 -1424.3863 -2011.1330 586.7466 305.02 -251.58 2386 -1425.5130 -2019.9247 594.4117 309.01 2428.14 2387 -1426.3603 -2019.2547 592.8945 308.22 3140.08 2388 -1429.3311 -2014.7710 585.4399 304.34 215.35 2389 -1428.5871 -2005.4940 576.9069 299.91 -1310.68 2390 -1430.7314 -2024.5452 593.8138 308.70 337.60 2391 -1426.3133 -2023.6139 597.3006 310.51 2926.38 2392 -1425.3369 -2025.3713 600.0344 311.93 2220.42 2393 -1427.4362 -1999.6885 572.2524 297.49 -909.06 2394 -1425.2947 -1998.1324 572.8378 297.79 -1413.68 2395 -1424.9101 -2003.5236 578.6135 300.80 1208.52 2396 -1424.4911 -2006.8320 582.3409 302.73 3326.74 2397 -1428.2083 -2005.3358 577.1275 300.02 1109.05 2398 -1424.9070 -1989.3649 564.4579 293.44 -1649.70 2399 -1420.4440 -2000.7118 580.2679 301.66 -1006.78 2400 -1420.3172 -2004.2134 583.8962 303.54 2084.84 Average Values for the Last 100 Out of 2400 Dynamics Steps Simulation Time 4.8000 Picosecond Total Energy -1436.0901 Kcal/mole (+/- 6.6751) Potential Energy -2004.4501 Kcal/mole (+/- 13.8538) Kinetic Energy 568.3601 Kcal/mole (+/- 16.2285) Temperature 295.46 Kelvin (+/- 8.44) Pressure -92.37 Atmosphere (+/- 1768.69) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2400 Dynamics Steps Current Time 4.8000 Picosecond Current Potential -2004.2134 Kcal/mole Current Kinetic 583.8962 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 48 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 2401 -1417.6762 -2020.0464 602.3702 313.15 2652.03 2402 -1420.7393 -2005.1452 584.4060 303.81 -298.60 2403 -1423.5679 -2000.9558 577.3879 300.16 -1946.40 2404 -1427.8172 -2003.8567 576.0395 299.46 78.26 2405 -1428.1350 -2009.4271 581.2922 302.19 3147.90 2406 -1427.9267 -2006.1044 578.1777 300.57 2299.12 2407 -1424.5385 -1992.3339 567.7953 295.17 -574.66 2408 -1423.1686 -1990.9625 567.7939 295.17 -1229.39 2409 -1425.6588 -1989.4332 563.7744 293.08 1583.90 2410 -1426.4993 -2007.9539 581.4546 302.27 3595.35 2411 -1426.6577 -1991.5721 564.9144 293.67 1780.22 2412 -1430.2184 -1988.9223 558.7039 290.44 -1138.08 2413 -1428.3467 -1986.6218 558.2751 290.22 -817.02 2414 -1427.3803 -1994.5702 567.1899 294.86 2617.33 2415 -1428.4879 -1998.3141 569.8262 296.23 3382.73 2416 -1428.2498 -1979.7821 551.5323 286.72 819.70 2417 -1430.0664 -1982.6380 552.5716 287.26 -1642.54 2418 -1425.8280 -1972.7958 546.9678 284.34 213.88 2419 -1427.3752 -1998.5868 571.2116 296.95 3383.23 2420 -1426.4256 -1984.1600 557.7344 289.94 2554.01 2421 -1425.0167 -1982.5071 557.4904 289.81 -726.63 2422 -1425.0301 -1985.5300 560.4999 291.38 -1985.83 2423 -1421.5503 -1983.8069 562.2566 292.29 1540.03 2424 -1424.6544 -2013.3822 588.7277 306.05 3395.31 2425 -1429.2234 -1982.9970 553.7736 287.88 1183.61 2426 -1428.6115 -1999.0325 570.4210 296.54 -2197.55 2427 -1424.1664 -1983.9893 559.8229 291.03 -1709.70 2428 -1426.7474 -1996.9770 570.2296 296.44 2303.73 2429 -1428.5234 -2002.6465 574.1231 298.46 2513.84 2430 -1427.1733 -1979.5018 552.3285 287.13 -483.70 2431 -1425.0961 -1993.9991 568.9030 295.75 -3113.83 2432 -1424.8340 -1974.0900 549.2560 285.53 -529.22 2433 -1423.2075 -2009.4642 586.2567 304.77 3195.40 2434 -1425.9975 -1990.0559 564.0584 293.23 2430.06 2435 -1424.5119 -1994.1859 569.6740 296.15 -939.11 2436 -1425.0905 -1994.5526 569.4621 296.04 -2583.43 2437 -1424.7753 -1993.9323 569.1571 295.88 1150.65 2438 -1423.2328 -2022.6518 599.4190 311.61 3473.15 2439 -1425.7295 -1989.4032 563.6736 293.03 1682.28 2440 -1427.4699 -2001.3707 573.9008 298.35 -1825.57 2441 -1424.5557 -1979.4552 554.8995 288.47 -1637.20 2442 -1426.4509 -1991.0952 564.6443 293.53 2409.49 2443 -1426.0217 -1993.0397 567.0180 294.77 3493.33 2444 -1422.2737 -1975.3125 553.0389 287.50 1206.72 2445 -1419.4367 -1981.5179 562.0812 292.20 -1714.59 2446 -1416.6972 -1964.9006 548.2034 284.99 -51.24 2447 -1415.9251 -1989.8880 573.9628 298.38 3507.33 2448 -1414.9475 -1975.0328 560.0853 291.16 3582.32 2449 -1417.4456 -1977.2709 559.8253 291.03 647.75 2450 -1418.3029 -1980.9411 562.6383 292.49 -1179.37 Instantaneous Values for Frame Saved at 2450 Dynamics Steps Current Time 4.9000 Picosecond Current Potential -1980.9411 Kcal/mole Current Kinetic 562.6383 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 49 Coordinate File cationc.arc 2451 -1415.3289 -1975.8283 560.4994 291.38 1470.93 2452 -1421.2318 -1987.2244 565.9926 294.23 3814.75 2453 -1424.6362 -1969.7317 545.0956 283.37 3021.11 2454 -1426.6365 -1981.2289 554.5924 288.31 242.58 2455 -1426.8451 -1982.1387 555.2937 288.67 -180.86 2456 -1425.6535 -2000.8923 575.2388 299.04 2355.68 2457 -1427.8381 -2001.2361 573.3980 298.08 3275.45 2458 -1426.1666 -2003.4478 577.2812 300.10 1550.47 2459 -1430.3491 -2014.9036 584.5544 303.88 -534.58 2460 -1426.9677 -2024.6784 597.7107 310.72 391.62 2461 -1423.2591 -2034.7611 611.5020 317.89 2315.07 2462 -1423.1356 -2009.2684 586.1328 304.70 2414.90 2463 -1425.1464 -2001.2139 576.0674 299.47 684.66 2464 -1428.2418 -1996.6297 568.3879 295.48 68.15 2465 -1426.0758 -1998.5530 572.4771 297.61 1815.74 2466 -1428.4161 -1994.1574 565.7413 294.10 2784.86 2467 -1429.4654 -1984.2251 554.7598 288.39 1596.60 2468 -1426.6025 -1987.3045 560.7020 291.48 99.89 2469 -1426.8043 -1996.5642 569.7599 296.19 898.68 2470 -1426.0763 -2012.3603 586.2840 304.78 2344.11 2471 -1427.1547 -2007.7064 580.5518 301.80 1856.39 2472 -1426.1775 -2002.6560 576.4784 299.69 396.96 2473 -1427.3408 -2002.2776 574.9368 298.88 307.69 2474 -1427.9504 -2001.8792 573.9288 298.36 1834.80 2475 -1426.0676 -1998.2068 572.1391 297.43 2215.32 2476 -1421.8773 -1984.8293 562.9521 292.65 830.84 2477 -1419.2904 -1976.0425 556.7521 289.43 -77.56 2478 -1417.3742 -1975.7952 558.4211 290.30 1052.11 2479 -1417.6180 -1986.4220 568.8041 295.70 2368.50 2480 -1417.0209 -1986.3476 569.3267 295.97 1786.80 2481 -1419.9348 -1989.2168 569.2819 295.94 292.20 2482 -1419.9078 -1990.5070 570.5992 296.63 157.15 2483 -1421.9394 -1997.3263 575.3869 299.12 1639.15 2484 -1417.4643 -2001.5618 584.0975 303.65 2532.01 2485 -1421.6164 -2002.3436 580.7272 301.89 1493.15 2486 -1423.0476 -2001.6694 578.6217 300.80 -118.02 2487 -1425.6444 -1992.0410 566.3967 294.44 608.46 2488 -1427.1295 -1991.0970 563.9674 293.18 2548.43 2489 -1426.7215 -1983.5461 556.8246 289.47 2897.09 2490 -1428.1226 -1990.5646 562.4420 292.39 1330.59 2491 -1429.4785 -1988.4182 558.9397 290.57 311.84 2492 -1428.1059 -1998.1038 569.9979 296.32 1117.32 2493 -1428.5619 -2003.5051 574.9432 298.89 2114.26 2494 -1425.3141 -2013.4621 588.1480 305.75 1980.63 2495 -1422.6132 -2022.9631 600.3499 312.09 466.85 2496 -1423.3074 -2025.8243 602.5169 313.22 -323.44 2497 -1421.8606 -2025.3577 603.4971 313.73 601.07 2498 -1423.5477 -2021.7930 598.2453 311.00 1773.66 2499 -1423.5204 -2021.1815 597.6610 310.70 1395.34 2500 -1426.7017 -2012.1960 585.4943 304.37 -14.36 Average Values for the Last 100 Out of 2500 Dynamics Steps Simulation Time 5.0000 Picosecond Total Energy -1424.6475 Kcal/mole (+/- 3.6654) Potential Energy -1995.3790 Kcal/mole (+/- 14.0230) Kinetic Energy 570.7315 Kcal/mole (+/- 13.8497) Temperature 296.70 Kelvin (+/- 7.20) Pressure 1033.04 Atmosphere (+/- 1641.05) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2500 Dynamics Steps Current Time 5.0000 Picosecond Current Potential -2012.1960 Kcal/mole Current Kinetic 585.4943 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 50 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 2501 -1426.3569 -2007.1879 580.8310 301.95 -412.83 2502 -1431.6771 -1996.7680 565.0909 293.77 668.40 2503 -1433.3172 -1991.4892 558.1720 290.17 1637.42 2504 -1430.8661 -1989.1092 558.2431 290.21 1070.85 2505 -1432.1021 -1993.7090 561.6069 291.95 -273.50 2506 -1426.7954 -1985.7374 558.9420 290.57 -357.87 2507 -1427.9245 -1981.4279 553.5034 287.74 1174.28 2508 -1426.9187 -1985.2441 558.3255 290.25 1566.53 2509 -1427.2535 -1982.9696 555.7161 288.89 452.82 2510 -1426.7703 -1996.5969 569.8266 296.23 -609.87 2511 -1424.5996 -1985.8025 561.2030 291.74 -37.32 2512 -1422.8377 -1988.7876 565.9499 294.21 1011.96 2513 -1420.7865 -1985.7223 564.9359 293.68 850.52 2514 -1418.9106 -1991.6871 572.7765 297.76 -68.47 2515 -1413.9748 -2000.7404 586.7656 305.03 -709.59 2516 -1410.3832 -1988.4146 578.0314 300.49 141.73 2517 -1408.9811 -1995.2944 586.3133 304.80 639.09 2518 -1410.9153 -1988.6948 577.7795 300.36 291.24 2519 -1412.0768 -2009.1817 597.1049 310.41 -253.65 2520 -1411.7945 -1999.6192 587.8247 305.58 -348.51 2521 -1407.6181 -1993.1870 585.5689 304.41 10.12 2522 -1405.0325 -1979.4707 574.4382 298.62 -81.35 2523 -1404.6111 -1973.7882 569.1770 295.89 395.05 2524 -1400.5555 -1983.1941 582.6386 302.89 428.32 2525 -1404.4252 -1963.2159 558.7908 290.49 282.04 2526 -1404.5776 -1971.7192 567.1416 294.83 -394.11 2527 -1402.4960 -1957.4272 554.9313 288.48 -288.31 2528 -1404.1350 -1978.9119 574.7769 298.80 1061.18 2529 -1406.0631 -1989.3310 583.2679 303.21 1229.47 2530 -1410.1293 -1992.0864 581.9571 302.53 123.12 2531 -1411.0428 -1998.3368 587.2940 305.31 -1390.86 2532 -1407.9190 -1986.4592 578.5402 300.76 -188.96 2533 -1407.7662 -2009.8845 602.1183 313.01 1759.35 2534 -1409.9795 -1988.8489 578.8694 300.93 1773.22 2535 -1413.2475 -1984.2824 571.0349 296.86 -60.61 2536 -1413.8470 -1966.3998 552.5527 287.25 -1140.92 2537 -1409.4359 -1953.9381 544.5022 283.06 1341.57 2538 -1408.1954 -1969.4388 561.2434 291.77 3037.30 2539 -1410.6568 -1948.9370 538.2802 279.83 1939.97 2540 -1414.4443 -1961.7540 547.3097 284.52 -992.97 2541 -1408.1006 -1951.9234 543.8228 282.71 -1135.80 2542 -1412.5049 -1970.1238 557.6189 289.88 1917.46 2543 -1414.4590 -1982.2086 567.7497 295.15 2882.84 2544 -1420.1239 -1983.0311 562.9072 292.63 674.27 2545 -1419.9009 -1994.2979 574.3970 298.60 -2155.33 2546 -1421.9046 -1979.8261 557.9215 290.04 -1090.13 2547 -1420.6939 -2001.4812 580.7873 301.93 2069.56 2548 -1417.5614 -2000.8992 583.3378 303.25 1984.68 2549 -1418.4039 -1994.6264 576.2225 299.55 -1038.46 2550 -1417.9647 -2000.0542 582.0895 302.60 -3071.75 Instantaneous Values for Frame Saved at 2550 Dynamics Steps Current Time 5.1000 Picosecond Current Potential -2000.0542 Kcal/mole Current Kinetic 582.0895 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 51 Coordinate File cationc.arc 2551 -1414.7330 -1983.8803 569.1473 295.87 -640.13 2552 -1415.4514 -1995.9680 580.5165 301.78 2386.44 2553 -1415.2250 -1990.9864 575.7614 299.31 1445.65 2554 -1417.5651 -1987.0143 569.4492 296.03 -1817.68 2555 -1416.9180 -1989.5331 572.6151 297.68 -2721.45 2556 -1412.5076 -1976.1500 563.6424 293.01 883.07 2557 -1410.0214 -1985.0245 575.0031 298.92 3325.45 2558 -1408.0852 -1976.8245 568.7393 295.66 998.35 2559 -1407.6735 -1978.1200 570.4465 296.55 -2420.61 2560 -1404.4253 -1975.5987 571.1734 296.93 -2269.00 2561 -1401.7235 -1962.9152 561.1917 291.74 1638.39 2562 -1398.1385 -1980.5236 582.3851 302.76 3117.09 2563 -1403.3011 -1965.2834 561.9823 292.15 188.79 2564 -1399.7720 -1976.9221 577.1502 300.03 -2731.23 2565 -1395.8784 -1976.6099 580.7315 301.90 -1487.81 2566 -1394.7836 -1969.5319 574.7483 298.79 2768.79 2567 -1400.2954 -1991.4966 591.2013 307.34 2931.34 2568 -1402.3015 -1989.2107 586.9092 305.11 -777.62 2569 -1402.4265 -2009.4895 607.0630 315.58 -3276.52 2570 -1404.0658 -2004.5184 600.4526 312.15 -1104.67 2571 -1404.8441 -2010.7297 605.8856 314.97 2620.04 2572 -1403.4642 -2012.6634 609.1992 316.70 1467.06 2573 -1403.5903 -2003.3165 599.7261 311.77 -2187.66 2574 -1407.6467 -2014.8021 607.1555 315.63 -3369.58 2575 -1403.7077 -1990.7552 587.0475 305.18 112.85 2576 -1403.0985 -1996.9151 593.8167 308.70 3084.58 2577 -1400.9553 -1986.9501 585.9948 304.63 1097.31 2578 -1403.2305 -1983.2132 579.9827 301.51 -2012.30 2579 -1402.7102 -1995.2427 592.5326 308.03 -2188.12 2580 -1403.7735 -1982.0679 578.2944 300.63 1301.39 2581 -1400.2801 -2006.5070 606.2269 315.15 3094.39 2582 -1400.4820 -2000.7827 600.3007 312.07 696.16 2583 -1399.8776 -2010.5312 610.6536 317.45 -2018.01 2584 -1400.4452 -2015.0630 614.6178 319.51 -1457.82 2585 -1400.7090 -2008.9442 608.2353 316.19 2052.24 2586 -1400.0804 -2011.4988 611.4184 317.85 2757.40 2587 -1402.1322 -1994.6542 592.5220 308.03 299.04 2588 -1405.2025 -2000.6469 595.4445 309.54 -1394.77 2589 -1405.4538 -1997.0161 591.5622 307.53 66.93 2590 -1403.8600 -1993.6438 589.7838 306.60 3017.01 2591 -1403.4657 -2004.6222 601.1565 312.51 2516.86 2592 -1405.7298 -1982.5165 576.7866 299.85 -25.62 2593 -1407.9553 -2008.7619 600.8066 312.33 -978.61 2594 -1404.2137 -1998.6345 594.4208 309.01 1004.73 2595 -1403.1602 -1998.5757 595.4155 309.53 3235.78 2596 -1404.2569 -1990.7250 586.4682 304.88 1599.69 2597 -1406.5428 -1968.5644 562.0216 292.17 -442.57 2598 -1404.6163 -1988.7280 584.1117 303.65 -695.29 2599 -1399.7282 -1967.3041 567.5759 295.06 1984.66 2600 -1398.3295 -1976.6817 578.3522 300.66 3150.29 Average Values for the Last 100 Out of 2600 Dynamics Steps Simulation Time 5.2000 Picosecond Total Energy -1409.9187 Kcal/mole (+/- 9.0452) Potential Energy -1988.1993 Kcal/mole (+/- 14.5652) Kinetic Energy 578.2806 Kcal/mole (+/- 16.8577) Temperature 300.62 Kelvin (+/- 8.76) Pressure 351.38 Atmosphere (+/- 1678.57) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2600 Dynamics Steps Current Time 5.2000 Picosecond Current Potential -1976.6817 Kcal/mole Current Kinetic 578.3522 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 52 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 2601 -1397.6132 -1952.2803 554.6671 288.35 1187.82 2602 -1400.1839 -1971.3223 571.1384 296.91 -422.23 2603 -1401.4869 -1977.6510 576.1641 299.52 34.73 2604 -1400.8068 -1976.1336 575.3267 299.09 2567.10 2605 -1399.9359 -1981.3468 581.4108 302.25 2359.01 2606 -1400.8317 -1954.0193 553.1875 287.58 618.99 2607 -1399.7405 -1984.9751 585.2345 304.24 -132.59 2608 -1400.7032 -1983.5524 582.8492 303.00 1179.86 2609 -1398.3519 -1994.0160 595.6641 309.66 2712.96 2610 -1398.6074 -1982.9576 584.3502 303.78 1693.96 2611 -1396.8799 -1982.6723 585.7924 304.53 250.16 2612 -1397.2929 -2005.3448 608.0519 316.10 -341.89 2613 -1393.0543 -2007.0381 613.9838 319.18 804.89 2614 -1395.5538 -2007.3313 611.7775 318.04 939.95 2615 -1396.9104 -1984.5245 587.6141 305.47 -69.57 2616 -1396.0201 -1985.0467 589.0266 306.21 -648.36 2617 -1395.3861 -1986.0904 590.7043 307.08 -39.55 2618 -1399.0973 -1997.1965 598.0992 310.92 731.96 2619 -1400.4113 -1982.2003 581.7891 302.45 111.92 2620 -1401.1349 -1970.1014 568.9665 295.78 -434.31 2621 -1401.0609 -1986.5572 585.4963 304.37 -191.62 2622 -1401.3886 -1994.9054 593.5168 308.54 622.91 2623 -1401.2736 -2019.1732 617.8996 321.22 58.64 2624 -1394.1074 -1995.0878 600.9804 312.42 -1144.26 2625 -1392.2794 -1991.6662 599.3868 311.59 -1091.39 2626 -1392.3944 -1988.4934 596.0990 309.88 135.68 2627 -1392.4953 -1995.1177 602.6224 313.28 1285.98 2628 -1393.5361 -1997.6903 604.1542 314.07 61.53 2629 -1395.3962 -1973.8416 578.4454 300.71 -1090.23 2630 -1396.7164 -1982.9595 586.2432 304.76 -783.11 2631 -1397.3587 -1976.8330 579.4742 301.24 1121.21 2632 -1398.0910 -2000.6786 602.5876 313.26 1694.81 2633 -1401.0826 -1992.0616 590.9790 307.22 -591.26 2634 -1399.9315 -1979.1356 579.2041 301.10 -1867.82 2635 -1400.9455 -1980.3067 579.3612 301.18 -508.90 2636 -1400.5121 -1974.2276 573.7155 298.25 2308.75 2637 -1401.3559 -1979.2524 577.8965 300.42 2089.31 2638 -1401.5360 -1955.5562 554.0203 288.01 -608.00 2639 -1397.7096 -1942.6750 544.9654 283.30 -1329.26 2640 -1388.3912 -1945.2228 556.8316 289.47 1125.18 2641 -1384.7751 -1953.0104 568.2353 295.40 3514.10 2642 -1383.4437 -1969.0132 585.5696 304.41 1681.77 2643 -1379.6099 -1957.1628 577.5529 300.24 -1621.38 2644 -1379.5999 -1963.6348 584.0349 303.61 -1397.97 2645 -1378.6124 -1972.8618 594.2494 308.92 1645.21 2646 -1381.2072 -1980.5677 599.3605 311.58 3126.93 2647 -1382.8582 -1987.0048 604.1465 314.07 382.52 2648 -1382.2021 -1959.9510 577.7489 300.35 -2169.04 2649 -1379.7625 -1957.1778 577.4154 300.17 -582.27 2650 -1379.8542 -1956.1805 576.3263 299.61 2855.02 Instantaneous Values for Frame Saved at 2650 Dynamics Steps Current Time 5.3000 Picosecond Current Potential -1956.1805 Kcal/mole Current Kinetic 576.3263 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 53 Coordinate File cationc.arc 2651 -1383.1581 -1958.4625 575.3044 299.07 3270.13 2652 -1380.9114 -1963.1759 582.2645 302.69 -185.72 2653 -1378.4482 -1945.8044 567.3562 294.94 -1657.87 2654 -1374.8588 -1961.1777 586.3189 304.80 847.05 2655 -1366.9862 -1969.4369 602.4506 313.19 3563.07 2656 -1369.3018 -1985.0487 615.7469 320.10 2284.90 2657 -1369.4597 -1986.8663 617.4066 320.96 -1427.35 2658 -1363.8488 -1977.1097 613.2608 318.81 -1489.49 2659 -1364.1241 -1987.4697 623.3456 324.05 1325.69 2660 -1363.3658 -1975.2573 611.8915 318.09 3068.97 2661 -1365.2427 -1988.6303 623.3877 324.07 903.71 2662 -1365.4514 -1964.5753 599.1238 311.46 -1934.88 2663 -1362.7965 -1961.0181 598.2216 310.99 -633.39 2664 -1358.1384 -1959.7563 601.6180 312.75 2157.26 2665 -1356.2204 -1947.1961 590.9757 307.22 2816.51 2666 -1358.5104 -1961.0540 602.5436 313.24 11.04 2667 -1358.6949 -1937.6135 578.9187 300.95 -1383.91 2668 -1358.1609 -1951.6219 593.4611 308.51 332.18 2669 -1356.5516 -1941.9208 585.3692 304.31 2644.74 2670 -1359.1296 -1956.7858 597.6562 310.69 2413.73 2671 -1362.2178 -1961.3418 599.1240 311.46 -553.07 2672 -1363.0349 -1957.9731 594.9382 309.28 -1063.02 2673 -1364.0112 -1971.6713 607.6600 315.90 845.61 2674 -1368.7576 -1964.4229 595.6652 309.66 2876.11 2675 -1373.7818 -1990.7728 616.9909 320.75 1763.56 2676 -1376.4246 -1973.1566 596.7320 310.21 -488.65 2677 -1380.2444 -1989.9380 609.6936 316.95 -582.95 2678 -1379.3977 -1982.6444 603.2467 313.60 961.92 2679 -1379.8900 -1973.5247 593.6346 308.60 2885.25 2680 -1380.6070 -1988.9662 608.3592 316.26 1458.85 2681 -1383.0551 -1967.3078 584.2527 303.73 -525.59 2682 -1378.1665 -1987.3377 609.1713 316.68 -692.84 2683 -1379.5063 -1961.7771 582.2708 302.70 1472.24 2684 -1377.0866 -1971.1187 594.0322 308.81 3078.27 2685 -1374.9166 -1960.9828 586.0662 304.67 1390.80 2686 -1375.7088 -1957.2518 581.5430 302.32 -333.35 2687 -1371.0456 -1968.7521 597.7065 310.72 -696.77 2688 -1377.8259 -1948.5657 570.7398 296.70 1617.24 2689 -1374.3634 -1963.9258 589.5624 306.49 2436.45 2690 -1377.0636 -1941.9315 564.8678 293.65 699.25 2691 -1379.0011 -1973.3730 594.3719 308.99 -734.59 2692 -1378.2301 -1977.1360 598.9059 311.34 -362.96 2693 -1378.1480 -1972.6904 594.5424 309.08 1938.58 2694 -1378.1253 -1985.3681 607.2428 315.68 1796.99 2695 -1384.1338 -1971.5291 587.3953 305.36 389.03 2696 -1385.3826 -2001.5393 616.1567 320.31 -773.81 2697 -1384.3457 -1985.9326 601.5869 312.74 245.00 2698 -1384.6143 -1986.8971 602.2828 313.10 1820.10 2699 -1384.2072 -1958.4999 574.2927 298.55 1561.54 2700 -1387.4008 -1958.6211 571.2203 296.95 1100.92 Average Values for the Last 100 Out of 2700 Dynamics Steps Simulation Time 5.4000 Picosecond Total Energy -1383.6354 Kcal/mole (+/- 13.7095) Potential Energy -1974.0874 Kcal/mole (+/- 16.7191) Kinetic Energy 590.4519 Kcal/mole (+/- 16.1091) Temperature 306.95 Kelvin (+/- 8.37) Pressure 622.94 Atmosphere (+/- 1442.17) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2700 Dynamics Steps Current Time 5.4000 Picosecond Current Potential -1958.6211 Kcal/mole Current Kinetic 571.2203 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 54 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 2701 -1384.4724 -1968.7264 584.2540 303.73 486.08 2702 -1382.2910 -1951.9986 569.7076 296.17 1590.24 2703 -1382.5768 -1965.6063 583.0295 303.09 2160.26 2704 -1381.6230 -1937.7546 556.1315 289.11 2136.73 2705 -1381.6257 -1970.4883 588.8626 306.12 1598.26 2706 -1383.0320 -1971.0160 587.9840 305.67 1102.77 2707 -1379.0800 -1971.2412 592.1612 307.84 1766.33 2708 -1379.0498 -1964.7362 585.6864 304.47 1786.67 2709 -1379.6455 -1950.8719 571.2265 296.95 2298.55 2710 -1380.2847 -1979.5254 599.2407 311.52 1852.63 2711 -1380.6040 -1968.1805 587.5765 305.45 1645.89 2712 -1381.8260 -1980.4090 598.5829 311.18 1593.87 2713 -1379.4733 -1964.6665 585.1933 304.22 1535.57 2714 -1377.2742 -1969.6424 592.3683 307.95 2095.75 2715 -1375.9574 -1980.5958 604.6384 314.32 1609.21 2716 -1377.5757 -1967.0404 589.4646 306.44 1226.97 2717 -1373.7660 -1974.9270 601.1610 312.52 728.34 2718 -1372.4933 -1948.8261 576.3328 299.61 983.45 2719 -1368.1624 -1959.0567 590.8942 307.18 1888.07 2720 -1366.8630 -1964.7750 597.9120 310.83 1421.00 2721 -1369.0333 -1949.7596 580.7263 301.89 980.02 2722 -1370.2340 -1966.0559 595.8218 309.74 -4.01 2723 -1370.4535 -1944.9939 574.5404 298.68 334.48 2724 -1374.4698 -1976.7278 602.2580 313.09 1180.33 2725 -1372.1630 -1964.2819 592.1189 307.82 950.41 2726 -1376.2953 -1966.7658 590.4705 306.96 163.71 2727 -1377.8794 -1973.9816 596.1021 309.89 -1122.70 2728 -1378.1318 -1954.8317 576.6999 299.80 132.51 2729 -1378.3426 -1982.6503 604.3077 314.15 1082.00 2730 -1378.4243 -1953.1764 574.7521 298.79 845.60 2731 -1378.3808 -1972.9463 594.5655 309.09 -550.20 2732 -1382.1335 -1956.9879 574.8544 298.84 -1391.69 2733 -1383.7333 -1964.8812 581.1479 302.11 639.74 2734 -1388.2519 -1981.1143 592.8624 308.20 1279.71 2735 -1391.2990 -1958.0874 566.7884 294.65 539.10 2736 -1386.4608 -1981.3270 594.8662 309.24 -1440.69 2737 -1387.0554 -1956.0368 568.9813 295.79 -856.50 2738 -1383.1459 -1978.1344 594.9886 309.31 1409.89 2739 -1383.0522 -1959.6835 576.6313 299.76 1483.63 2740 -1383.5446 -1955.0612 571.5166 297.11 226.24 2741 -1383.5261 -1961.8425 578.3164 300.64 -1398.36 2742 -1385.5925 -1937.0628 551.4703 286.68 173.42 2743 -1389.4497 -1966.8905 577.4408 300.19 1790.14 2744 -1390.9783 -1946.1320 555.1537 288.60 1123.77 2745 -1387.7234 -1964.1347 576.4113 299.65 -799.96 2746 -1386.1519 -1965.9041 579.7521 301.39 -1768.86 2747 -1381.9604 -1956.3912 574.4308 298.62 672.50 2748 -1384.2057 -1980.8127 596.6070 310.15 1745.73 2749 -1385.3750 -1956.5426 571.1676 296.92 872.15 2750 -1384.4783 -1983.3607 598.8824 311.33 -1281.23 Instantaneous Values for Frame Saved at 2750 Dynamics Steps Current Time 5.5000 Picosecond Current Potential -1983.3607 Kcal/mole Current Kinetic 598.8824 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 55 Coordinate File cationc.arc 2751 -1385.5292 -1961.3869 575.8576 299.36 -1439.16 2752 -1383.8578 -1968.5389 584.6812 303.95 1221.60 2753 -1383.7924 -1965.0788 581.2864 302.18 1674.94 2754 -1383.6961 -1951.9891 568.2930 295.43 312.92 2755 -1387.6659 -1975.3559 587.6900 305.51 -2156.77 2756 -1380.2559 -1944.6558 564.3998 293.41 -1024.97 2757 -1381.6894 -1976.7001 595.0107 309.32 1417.33 2758 -1380.9640 -1950.3107 569.3467 295.98 1523.90 2759 -1381.3787 -1968.5012 587.1225 305.22 -262.66 2760 -1379.5981 -1974.2592 594.6611 309.14 -2308.42 2761 -1383.5702 -1956.1599 572.5896 297.66 -512.25 2762 -1386.4216 -1982.1289 595.7072 309.68 1191.33 2763 -1386.5344 -1954.1419 567.6075 295.07 1097.26 2764 -1388.1304 -1988.8041 600.6737 312.26 -1129.59 2765 -1393.3783 -1977.5699 584.1916 303.69 -2131.27 2766 -1388.8931 -1995.8125 606.9194 315.51 -306.25 2767 -1385.6717 -1990.9557 605.2840 314.66 592.23 2768 -1386.9022 -1980.7045 593.8023 308.69 442.94 2769 -1387.7360 -1996.7707 609.0347 316.61 -1849.62 2770 -1387.2639 -1970.5054 583.2416 303.20 -2023.44 2771 -1388.2457 -1987.3445 599.0988 311.44 -467.47 2772 -1389.7951 -1953.8763 564.0812 293.24 684.35 2773 -1390.1124 -1967.7117 577.5993 300.27 140.99 2774 -1388.0028 -1965.4282 577.4254 300.18 -1884.69 2775 -1391.0077 -1957.8173 566.8095 294.66 -1453.91 2776 -1388.7425 -1974.9003 586.1578 304.72 -130.98 2777 -1387.5663 -1949.3528 561.7865 292.05 755.07 2778 -1389.4629 -1975.5339 586.0710 304.67 -484.01 2779 -1387.6439 -1960.7256 573.0817 297.92 -1863.97 2780 -1391.2169 -1957.6293 566.4124 294.45 -807.30 2781 -1396.4291 -1961.7904 565.3613 293.91 420.03 2782 -1397.6279 -1946.4828 548.8549 285.32 1017.13 2783 -1398.0953 -1973.8719 575.7766 299.32 -369.17 2784 -1397.8574 -1956.7667 558.9093 290.55 -1136.04 2785 -1397.2845 -1963.4250 566.1405 294.31 -353.96 2786 -1396.8815 -1963.8036 566.9220 294.72 463.76 2787 -1397.2492 -1965.0752 567.8260 295.19 1009.08 2788 -1397.6094 -1986.8080 589.1986 306.30 -480.20 2789 -1395.9350 -1976.5137 580.5787 301.82 -1287.95 2790 -1394.5110 -1981.6586 587.1476 305.23 -576.71 2791 -1391.5888 -1964.4118 572.8230 297.78 674.58 2792 -1389.6312 -1972.9744 583.3432 303.25 1314.08 2793 -1389.0915 -1982.7453 593.6538 308.61 -321.89 2794 -1389.2115 -1955.8369 566.6254 294.56 -989.52 2795 -1389.0376 -1971.5982 582.5606 302.85 -327.62 2796 -1388.5307 -1950.8524 562.3216 292.33 883.58 2797 -1390.8038 -1975.4793 584.6755 303.95 1101.57 2798 -1393.8139 -1977.7539 583.9401 303.56 -771.30 2799 -1393.0537 -1960.3612 567.3075 294.92 -1159.50 2800 -1394.2395 -1980.8115 586.5720 304.93 -664.73 Average Values for the Last 100 Out of 2800 Dynamics Steps Simulation Time 5.6000 Picosecond Total Energy -1384.9281 Kcal/mole (+/- 7.0509) Potential Energy -1966.7631 Kcal/mole (+/- 12.4728) Kinetic Energy 581.8350 Kcal/mole (+/- 13.3349) Temperature 302.47 Kelvin (+/- 6.93) Pressure 257.81 Atmosphere (+/- 1206.98) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2800 Dynamics Steps Current Time 5.6000 Picosecond Current Potential -1980.8115 Kcal/mole Current Kinetic 586.5720 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 56 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 2801 -1394.5786 -1962.9465 568.3679 295.47 946.36 2802 -1397.1043 -1997.7274 600.6230 312.24 648.64 2803 -1394.2376 -1972.1014 577.8639 300.41 -1018.67 2804 -1391.1686 -1983.8056 592.6369 308.09 -1338.98 2805 -1386.8442 -1973.7509 586.9067 305.11 -732.90 2806 -1388.1326 -1970.0690 581.9364 302.52 910.36 2807 -1383.3856 -1997.4986 614.1131 319.25 -126.52 2808 -1382.2325 -1959.3559 577.1234 300.02 -1264.21 2809 -1382.8947 -1983.3695 600.4748 312.16 -1324.14 2810 -1380.4708 -1961.9116 581.4408 302.26 133.19 2811 -1382.1354 -1981.9111 599.7757 311.80 1422.87 2812 -1384.3253 -1981.4706 597.1453 310.43 -20.02 2813 -1388.2057 -1964.5149 576.3092 299.60 -502.04 2814 -1384.0951 -1973.6917 589.5966 306.50 -370.81 2815 -1382.0183 -1945.8118 563.7935 293.09 1484.15 2816 -1386.4488 -1980.9789 594.5301 309.07 1768.98 2817 -1383.5126 -1949.7431 566.2304 294.36 411.99 2818 -1381.4624 -1960.3925 578.9301 300.96 73.25 2819 -1377.2500 -1953.4187 576.1687 299.52 705.67 2820 -1378.2235 -1949.7698 571.5463 297.12 2426.57 2821 -1374.5515 -1980.0824 605.5309 314.79 1608.39 2822 -1376.7116 -1946.7532 570.0416 296.34 408.52 2823 -1374.9029 -1970.7897 595.8868 309.77 -85.79 2824 -1372.6257 -1947.2733 574.6476 298.73 1067.15 2825 -1372.6025 -1971.1262 598.5238 311.15 2379.11 2826 -1375.7111 -1967.3883 591.6772 307.59 1108.95 2827 -1371.8692 -1953.7943 581.9251 302.52 328.14 2828 -1365.2832 -1953.7246 588.4414 305.90 52.59 2829 -1361.3665 -1926.3779 565.0114 293.72 2154.77 2830 -1361.8667 -1966.3558 604.4891 314.25 2582.86 2831 -1358.7417 -1930.1260 571.3842 297.04 1113.91 2832 -1358.5886 -1945.7277 587.1391 305.23 279.69 2833 -1352.0787 -1928.9879 576.9093 299.91 940.43 2834 -1350.6753 -1924.4520 573.7767 298.28 3299.98 2835 -1349.4042 -1951.8088 602.4046 313.16 2607.56 2836 -1346.3925 -1923.7083 577.3158 300.12 1109.93 2837 -1348.3319 -1944.8043 596.4724 310.08 328.83 2838 -1347.2911 -1920.4284 573.1373 297.95 1931.65 2839 -1355.0974 -1942.2626 587.1652 305.24 3379.20 2840 -1354.2547 -1938.9710 584.7163 303.97 1968.16 2841 -1352.7003 -1941.7506 589.0503 306.22 778.37 2842 -1348.7343 -1949.5390 600.8047 312.33 517.67 2843 -1347.1202 -1932.9107 585.7905 304.53 2402.44 2844 -1351.5764 -1963.7645 612.1882 318.25 2751.79 2845 -1353.4440 -1943.1662 589.7223 306.57 1307.49 2846 -1347.5094 -1962.2585 614.7491 319.58 303.01 2847 -1347.6008 -1947.4847 599.8839 311.85 798.28 2848 -1348.7131 -1947.8740 599.1609 311.48 2471.62 2849 -1349.2456 -1953.5251 604.2795 314.14 2115.08 2850 -1347.0869 -1945.8700 598.7831 311.28 1258.93 Instantaneous Values for Frame Saved at 2850 Dynamics Steps Current Time 5.7000 Picosecond Current Potential -1945.8700 Kcal/mole Current Kinetic 598.7831 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 57 Coordinate File cationc.arc 2851 -1352.0057 -1964.5489 612.5432 318.43 300.63 2852 -1349.0496 -1957.7066 608.6570 316.41 1027.21 2853 -1350.9592 -1975.4815 624.5223 324.66 1773.69 2854 -1351.5360 -1966.6356 615.0996 319.76 1336.22 2855 -1352.4326 -1972.2170 619.7845 322.20 557.16 2856 -1356.5025 -1972.5893 616.0869 320.28 125.10 2857 -1357.4097 -1970.8804 613.4708 318.92 1028.75 2858 -1357.0478 -1964.6845 607.6367 315.88 1550.38 2859 -1358.1925 -1956.5393 598.3469 311.05 1278.87 2860 -1360.6358 -1952.5086 591.8729 307.69 727.07 2861 -1362.4425 -1949.3953 586.9529 305.13 891.40 2862 -1360.7545 -1952.7848 592.0303 307.77 1370.75 2863 -1360.0812 -1956.8339 596.7527 310.22 1778.83 2864 -1358.9614 -1965.1845 606.2232 315.15 1009.57 2865 -1361.0806 -1950.0158 588.9351 306.16 514.58 2866 -1361.6570 -1969.1775 607.5205 315.82 657.23 2867 -1359.7520 -1950.0175 590.2656 306.85 1310.75 2868 -1357.2692 -1960.6109 603.3417 313.65 1616.16 2869 -1359.0306 -1952.8021 593.7715 308.68 793.24 2870 -1355.3684 -1950.4778 595.1094 309.37 1065.71 2871 -1352.3076 -1965.0479 612.7402 318.54 1177.73 2872 -1351.9313 -1950.7351 598.8038 311.29 1909.44 2873 -1358.9384 -1984.6387 625.7003 325.27 1340.93 2874 -1359.9235 -1966.2359 606.3123 315.19 642.82 2875 -1363.3889 -1985.1852 621.7963 323.24 945.46 2876 -1364.0144 -1978.1248 614.1104 319.25 1283.01 2877 -1365.2417 -1971.9859 606.7442 315.42 1831.83 2878 -1364.1326 -1972.7479 608.6154 316.39 1099.44 2879 -1367.8223 -1946.8378 579.0155 301.00 1211.29 2880 -1365.2962 -1960.6800 595.3838 309.51 1577.70 2881 -1364.0569 -1933.6729 569.6160 296.12 1914.43 2882 -1360.8663 -1941.7341 580.8678 301.97 1783.36 2883 -1362.8840 -1937.1768 574.2928 298.55 824.28 2884 -1360.9064 -1931.1335 570.2271 296.44 1220.55 2885 -1361.3726 -1944.6001 583.2275 303.19 1480.23 2886 -1365.0027 -1940.1729 575.1702 299.01 1496.61 2887 -1363.1490 -1956.5493 593.4003 308.48 819.36 2888 -1364.9035 -1950.6685 585.7649 304.51 310.09 2889 -1360.1757 -1964.4545 604.2788 314.14 1094.64 2890 -1362.6253 -1970.4074 607.7821 315.96 997.27 2891 -1359.7054 -1962.4160 602.7106 313.32 658.25 2892 -1359.3198 -1985.2158 625.8960 325.38 -149.90 2893 -1357.8654 -1964.8099 606.9446 315.52 322.86 2894 -1364.5743 -1972.7903 608.2160 316.18 1162.02 2895 -1365.8166 -1966.7124 600.8958 312.38 820.53 2896 -1366.0722 -1966.7325 600.6603 312.26 121.96 2897 -1363.7201 -1981.0312 617.3111 320.91 -410.55 2898 -1367.1006 -1970.6314 603.5308 313.75 726.09 2899 -1361.2780 -1977.0275 615.7495 320.10 1277.96 2900 -1363.8524 -1961.7390 597.8866 310.81 671.58 Average Values for the Last 100 Out of 2900 Dynamics Steps Simulation Time 5.8000 Picosecond Total Energy -1364.4122 Kcal/mole (+/- 12.6547) Potential Energy -1959.0031 Kcal/mole (+/- 16.2982) Kinetic Energy 594.5910 Kcal/mole (+/- 15.2940) Temperature 309.10 Kelvin (+/- 7.95) Pressure 983.77 Atmosphere (+/- 913.72) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2900 Dynamics Steps Current Time 5.8000 Picosecond Current Potential -1961.7390 Kcal/mole Current Kinetic 597.8866 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 58 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 2901 -1365.1439 -1980.3369 615.1929 319.81 75.97 2902 -1365.3536 -1972.0518 606.6982 315.40 26.44 2903 -1366.8725 -1965.4138 598.5412 311.15 841.76 2904 -1370.1898 -1952.4703 582.2806 302.70 1003.95 2905 -1370.4872 -1938.1825 567.6953 295.12 728.53 2906 -1372.8329 -1944.9087 572.0759 297.40 77.51 2907 -1371.1956 -1944.3982 573.2027 297.98 423.19 2908 -1371.5639 -1943.2261 571.6622 297.18 974.02 2909 -1370.4258 -1936.7312 566.3054 294.40 1029.79 2910 -1373.9190 -1950.1860 576.2669 299.58 322.77 2911 -1375.0222 -1955.3455 580.3233 301.68 -151.60 2912 -1375.3610 -1986.2831 610.9221 317.59 -21.88 2913 -1372.9742 -1974.0624 601.0882 312.48 272.77 2914 -1373.2306 -1971.2066 597.9760 310.86 279.71 2915 -1378.4180 -1969.7179 591.3000 307.39 -320.77 2916 -1378.0273 -1966.9357 588.9084 306.15 108.38 2917 -1378.0949 -1975.6124 597.5175 310.62 547.64 2918 -1378.8024 -1958.7551 579.9527 301.49 986.08 2919 -1379.3179 -1957.7548 578.4368 300.70 432.48 2920 -1378.0016 -1938.2418 560.2403 291.24 331.53 2921 -1376.2275 -1966.8292 590.6018 307.03 753.90 2922 -1375.0399 -1949.9276 574.8877 298.86 725.93 2923 -1374.1823 -1949.0894 574.9071 298.87 708.96 2924 -1376.3956 -1940.8442 564.4486 293.43 -107.19 2925 -1376.9865 -1931.6153 554.6287 288.33 275.91 2926 -1374.6762 -1955.4815 580.8053 301.93 564.50 2927 -1375.1520 -1928.5135 553.3615 287.67 1043.05 2928 -1373.9936 -1932.2734 558.2798 290.22 479.11 2929 -1373.4219 -1910.1609 536.7390 279.03 5.04 2930 -1374.4687 -1935.5056 561.0369 291.66 423.15 2931 -1376.2083 -1937.4697 561.2614 291.77 253.89 2932 -1380.8366 -1935.8944 555.0579 288.55 322.24 2933 -1380.1495 -1943.9565 563.8069 293.10 -765.61 2934 -1378.1221 -1917.1115 538.9894 280.20 -581.68 2935 -1374.4522 -1962.7552 588.3030 305.83 -123.26 2936 -1371.0038 -1946.7787 575.7749 299.32 -187.06 2937 -1373.7093 -1956.4843 582.7750 302.96 -686.23 2938 -1371.8764 -1942.8397 570.9633 296.82 -1373.64 2939 -1370.2575 -1930.8060 560.5485 291.40 -246.58 2940 -1373.2950 -1959.9261 586.6310 304.96 -546.02 2941 -1376.2343 -1939.6884 563.4541 292.91 -873.57 2942 -1375.1735 -1955.1351 579.9616 301.50 -1541.98 2943 -1373.2536 -1919.7571 546.5034 284.10 -1381.01 2944 -1374.7054 -1939.0531 564.3477 293.38 -328.48 2945 -1377.0442 -1940.7454 563.7012 293.04 -832.50 2946 -1376.0701 -1941.0515 564.9814 293.71 -1077.40 2947 -1377.9924 -1951.5844 573.5919 298.18 -1931.92 2948 -1374.1965 -1917.2903 543.0938 282.33 -889.90 2949 -1375.0851 -1949.4170 574.3320 298.57 -104.02 2950 -1376.4846 -1938.8880 562.4034 292.37 -634.10 Instantaneous Values for Frame Saved at 2950 Dynamics Steps Current Time 5.9000 Picosecond Current Potential -1938.8880 Kcal/mole Current Kinetic 562.4034 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 59 Coordinate File cationc.arc 2951 -1375.1473 -1956.1140 580.9668 302.02 -1493.24 2952 -1372.2641 -1947.7631 575.4990 299.18 -1880.67 2953 -1372.4838 -1936.9427 564.4589 293.44 -374.00 2954 -1372.9606 -1954.8455 581.8849 302.50 194.56 2955 -1374.8596 -1949.3807 574.5211 298.67 -269.29 2956 -1376.6648 -1964.2740 587.6092 305.47 -1611.96 2957 -1378.1929 -1947.2573 569.0644 295.83 -1349.71 2958 -1376.0589 -1948.0412 571.9823 297.35 475.62 2959 -1377.3706 -1938.8840 561.5134 291.91 867.02 2960 -1380.0217 -1942.3552 562.3335 292.33 -29.22 2961 -1381.7280 -1949.7299 568.0019 295.28 -1312.80 2962 -1381.5545 -1932.1214 550.5670 286.21 -493.24 2963 -1377.9076 -1938.4380 560.5304 291.39 978.01 2964 -1380.2860 -1924.8226 544.5365 283.08 1095.00 2965 -1381.1550 -1937.3109 556.1558 289.12 -184.58 2966 -1384.4506 -1934.9184 550.4677 286.16 -1098.45 2967 -1385.4559 -1934.8020 549.3461 285.58 96.53 2968 -1385.6088 -1939.6061 553.9972 288.00 1176.96 2969 -1384.1534 -1933.3405 549.1871 285.50 999.10 2970 -1383.8952 -1947.2457 563.3505 292.86 -632.47 2971 -1383.7932 -1942.1069 558.3137 290.24 -1043.05 2972 -1386.0706 -1955.1381 569.0674 295.83 -149.33 2973 -1383.3652 -1944.5472 561.1820 291.73 638.34 2974 -1386.0729 -1955.7164 569.6435 296.13 26.28 2975 -1386.9708 -1959.8937 572.9229 297.84 -1633.64 2976 -1389.6814 -1960.3414 570.6601 296.66 -1541.50 2977 -1390.5263 -1970.0733 579.5470 301.28 -591.77 2978 -1390.9186 -1956.7366 565.8181 294.14 28.74 2979 -1390.5144 -1973.1258 582.6114 302.87 -909.30 2980 -1391.7280 -1970.0827 578.3547 300.66 -2091.62 2981 -1391.4701 -1975.4728 584.0027 303.60 -1844.33 2982 -1389.5909 -1978.6164 589.0254 306.21 -1070.58 2983 -1390.6666 -1975.5805 584.9139 304.07 -644.10 2984 -1391.7878 -1980.4964 588.7086 306.04 -1610.00 2985 -1389.7630 -1966.8933 577.1303 300.02 -2196.69 2986 -1392.4706 -1972.7609 580.2903 301.67 -1937.68 2987 -1392.1342 -1966.0163 573.8822 298.34 -1305.77 2988 -1393.9840 -1962.0438 568.0599 295.31 -722.38 2989 -1396.3223 -1965.8465 569.5242 296.07 -1244.91 2990 -1392.8312 -1951.9157 559.0844 290.64 -1633.04 2991 -1393.4971 -1960.0056 566.5085 294.50 -1550.95 2992 -1395.2482 -1958.1357 562.8875 292.62 -1173.22 2993 -1396.6903 -1962.1702 565.4800 293.97 -517.00 2994 -1396.6227 -1962.0021 565.3793 293.92 -743.31 2995 -1399.6518 -1946.8456 547.1938 284.46 -952.23 2996 -1401.2278 -1959.1455 557.9178 290.04 -1186.48 2997 -1398.4617 -1950.0196 551.5579 286.73 -641.78 2998 -1395.3325 -1956.0153 560.6828 291.47 449.21 2999 -1397.4241 -1961.7340 564.3099 293.36 230.72 3000 -1393.8326 -1960.7486 566.9160 294.71 -693.16 Average Values for the Last 100 Out of 3000 Dynamics Steps Simulation Time 6.0000 Picosecond Total Energy -1380.7280 Kcal/mole (+/- 8.6859) Potential Energy -1951.2711 Kcal/mole (+/- 15.4154) Kinetic Energy 570.5432 Kcal/mole (+/- 15.1303) Temperature 296.60 Kelvin (+/- 7.87) Pressure -337.90 Atmosphere (+/- 875.39) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3000 Dynamics Steps Current Time 6.0000 Picosecond Current Potential -1960.7486 Kcal/mole Current Kinetic 566.9160 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 60 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 3001 -1400.0390 -1977.8568 577.8178 300.38 -1590.75 3002 -1396.6564 -1975.7391 579.0827 301.04 -738.41 3003 -1398.0485 -1985.9676 587.9191 305.63 536.60 3004 -1396.9102 -1979.6401 582.7299 302.93 -32.22 3005 -1395.5312 -1980.8161 585.2849 304.26 -1370.18 3006 -1397.7861 -2003.0561 605.2700 314.65 -2091.12 3007 -1393.0238 -1987.0843 594.0605 308.83 -553.51 3008 -1390.3796 -1999.6219 609.2423 316.72 682.81 3009 -1393.5777 -1994.8329 601.2552 312.57 -446.91 3010 -1397.5166 -2005.7746 608.2579 316.21 -2015.91 3011 -1395.5297 -2011.8665 616.3368 320.41 -2211.75 3012 -1392.1457 -1998.2816 606.1359 315.10 -200.25 3013 -1395.9236 -2001.1797 605.2562 314.65 538.61 3014 -1394.6780 -1979.5906 584.9126 304.07 -716.22 3015 -1390.9263 -1994.5767 603.6504 313.81 -2135.81 3016 -1387.7908 -1987.0492 599.2584 311.53 -1590.65 3017 -1387.7732 -1978.3890 590.6157 307.03 741.00 3018 -1386.6863 -1974.6878 588.0015 305.68 1130.22 3019 -1388.1895 -1963.9937 575.8042 299.33 -290.81 3020 -1391.3867 -1980.4359 589.0493 306.22 -1667.63 3021 -1389.9205 -1967.7528 577.8323 300.39 -253.82 3022 -1388.6222 -1967.6373 579.0151 301.00 2009.48 3023 -1390.8070 -1952.4920 561.6849 291.99 1552.13 3024 -1390.5556 -1962.3539 571.7983 297.25 -329.84 3025 -1392.1670 -1970.9479 578.7809 300.88 -1037.55 3026 -1393.0085 -1969.5348 576.5263 299.71 855.31 3027 -1393.4480 -1969.2480 575.8000 299.33 2061.02 3028 -1390.2655 -1954.6221 564.3566 293.38 1220.78 3029 -1386.4304 -1972.0816 585.6512 304.45 -677.64 3030 -1385.5143 -1974.1608 588.6465 306.01 -645.32 3031 -1384.1451 -1975.3540 591.2089 307.34 1253.42 3032 -1380.6523 -1956.3901 575.7378 299.30 2197.09 3033 -1379.3255 -1962.7335 583.4081 303.29 880.32 3034 -1383.1376 -1974.3680 591.2303 307.35 -1107.20 3035 -1384.0654 -1985.9476 601.8822 312.89 -595.00 3036 -1388.3952 -1983.8625 595.4673 309.56 1054.42 3037 -1390.7488 -1973.4252 582.6765 302.91 1441.19 3038 -1395.5213 -1987.4766 591.9552 307.73 -343.72 3039 -1393.0540 -1997.1042 604.0501 314.02 -1430.84 3040 -1394.8294 -2018.8543 624.0248 324.40 -623.54 3041 -1397.0232 -2003.0223 605.9991 315.03 536.74 3042 -1400.3933 -1995.9742 595.5809 309.62 436.39 3043 -1396.2824 -2002.9988 606.7164 315.40 -996.82 3044 -1394.8690 -2004.4695 609.6005 316.90 -1165.91 3045 -1395.8727 -2014.0435 618.1708 321.36 -274.44 3046 -1396.8801 -1978.1064 581.2263 302.15 705.92 3047 -1396.3728 -1973.4717 577.0989 300.01 397.76 3048 -1398.9271 -1971.1482 572.2211 297.47 -311.03 3049 -1398.4442 -1987.3069 588.8627 306.12 282.74 3050 -1392.0832 -1983.1669 591.0837 307.28 619.53 Instantaneous Values for Frame Saved at 3050 Dynamics Steps Current Time 6.1000 Picosecond Current Potential -1983.1669 Kcal/mole Current Kinetic 591.0837 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 61 Coordinate File cationc.arc 3051 -1388.6300 -1959.9817 571.3517 297.02 618.06 3052 -1386.1517 -1966.1819 580.0302 301.53 -298.99 3053 -1387.6239 -1966.3271 578.7033 300.84 147.00 3054 -1387.3536 -1996.0121 608.6585 316.41 943.99 3055 -1385.6481 -1967.3181 581.6700 302.38 598.07 3056 -1386.3142 -1959.9903 573.6761 298.23 10.64 3057 -1385.2989 -1963.4421 578.1432 300.55 -241.66 3058 -1383.5022 -1968.7965 585.2943 304.27 1034.15 3059 -1382.7317 -1993.5316 610.7999 317.53 1028.97 3060 -1383.0349 -1958.0418 575.0069 298.92 105.82 3061 -1384.7303 -1968.1884 583.4580 303.31 -675.93 3062 -1388.0985 -1966.8765 578.7780 300.88 -88.26 3063 -1388.1757 -1989.7431 601.5674 312.73 1149.15 3064 -1387.1663 -1987.4980 600.3317 312.09 485.69 3065 -1384.8967 -1966.9436 582.0469 302.58 -395.83 3066 -1381.8629 -1964.9785 583.1156 303.14 -935.38 3067 -1381.0294 -1959.4682 578.4388 300.70 457.55 3068 -1383.0992 -1983.2144 600.1152 311.97 1164.44 3069 -1384.0808 -1958.8105 574.7297 298.78 292.06 3070 -1387.5230 -1963.5415 576.0185 299.45 -658.77 3071 -1389.4371 -1957.5053 568.0682 295.31 -676.14 3072 -1386.4871 -1971.4266 584.9395 304.08 650.63 3073 -1384.5887 -1987.8280 603.2393 313.60 634.31 3074 -1387.6555 -1970.5903 582.9348 303.04 -482.11 3075 -1383.7457 -1977.0490 593.3033 308.43 -1598.38 3076 -1384.1641 -1974.2981 590.1340 306.78 -621.03 3077 -1381.9529 -1999.8725 617.9196 321.23 802.28 3078 -1383.2504 -1989.3653 606.1149 315.09 195.65 3079 -1380.1624 -1978.2194 598.0570 310.90 -941.14 3080 -1379.4680 -1965.6173 586.1494 304.71 -1162.39 3081 -1379.8760 -1960.1849 580.3089 301.68 579.62 3082 -1378.9913 -1972.6546 593.6633 308.62 1154.69 3083 -1384.0933 -1956.4421 572.3489 297.54 -84.71 3084 -1378.8067 -1955.8339 577.0272 299.97 -1209.76 3085 -1376.5519 -1941.6542 565.1024 293.77 -199.26 3086 -1377.5424 -1960.0295 582.4871 302.81 1501.07 3087 -1376.2369 -1965.1217 588.8849 306.13 836.78 3088 -1378.6720 -1960.6522 581.9802 302.55 -885.30 3089 -1375.9741 -1964.5939 588.6197 306.00 -1519.80 3090 -1373.8825 -1954.1411 580.2586 301.65 367.53 3091 -1376.0369 -1968.9355 592.8986 308.22 1417.17 3092 -1377.8037 -1962.6616 584.8579 304.04 164.70 3093 -1377.4662 -1964.5309 587.0647 305.19 -1418.54 3094 -1377.7339 -1951.6031 573.8692 298.33 -1331.67 3095 -1376.8674 -1960.4567 583.5893 303.38 662.38 3096 -1375.5961 -1971.6661 596.0701 309.87 1036.09 3097 -1379.7477 -1965.1446 585.3969 304.32 -538.29 3098 -1380.6915 -1979.8910 599.1995 311.50 -2154.46 3099 -1379.5407 -1971.8051 592.2645 307.89 -1417.18 3100 -1376.6914 -1983.8423 607.1510 315.63 164.00 Average Values for the Last 100 Out of 3100 Dynamics Steps Simulation Time 6.2000 Picosecond Total Energy -1387.1893 Kcal/mole (+/- 6.8370) Potential Energy -1976.0300 Kcal/mole (+/- 15.6638) Kinetic Energy 588.8407 Kcal/mole (+/- 13.0578) Temperature 306.11 Kelvin (+/- 6.79) Pressure -76.44 Atmosphere (+/- 1026.46) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3100 Dynamics Steps Current Time 6.2000 Picosecond Current Potential -1983.8423 Kcal/mole Current Kinetic 607.1510 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 62 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 3101 -1374.7540 -1978.8483 604.0943 314.04 87.07 3102 -1380.2503 -1972.1956 591.9453 307.73 -1318.34 3103 -1386.9781 -1967.1542 580.1761 301.61 -2417.98 3104 -1382.1359 -1956.4271 574.2912 298.55 -1093.42 3105 -1379.9545 -1952.1722 572.2177 297.47 372.34 3106 -1383.6340 -1948.0372 564.4033 293.41 -22.24 3107 -1388.3693 -1947.1016 558.7323 290.46 -1496.05 3108 -1391.3939 -1948.2285 556.8346 289.47 -1793.78 3109 -1386.0342 -1958.4165 572.3823 297.56 -548.35 3110 -1383.6616 -1958.6094 574.9478 298.89 255.89 3111 -1382.4104 -1959.1375 576.7271 299.81 -473.82 3112 -1382.1195 -1956.8661 574.7466 298.78 -1462.90 3113 -1382.0505 -1965.6338 583.5833 303.38 -1173.40 3114 -1380.8671 -1962.1270 581.2599 302.17 -13.69 3115 -1378.5088 -1961.1039 582.5951 302.86 537.19 3116 -1378.6884 -1963.2950 584.6066 303.91 -359.93 3117 -1377.0811 -1958.9411 581.8600 302.48 -872.06 3118 -1381.7107 -1970.3586 588.6479 306.01 -570.91 3119 -1381.7448 -1967.5933 585.8485 304.56 174.10 3120 -1382.3459 -1976.2184 593.8724 308.73 149.55 3121 -1379.9215 -1975.4889 595.5674 309.61 -541.65 3122 -1382.3941 -1976.6683 594.2742 308.94 -630.46 3123 -1383.1800 -1983.4964 600.3165 312.08 -569.26 3124 -1384.0612 -1971.3872 587.3260 305.32 -125.97 3125 -1381.1139 -1985.4410 604.3271 314.16 133.70 3126 -1381.0567 -1974.2078 593.1510 308.35 -175.34 3127 -1378.7231 -1985.3256 606.6026 315.35 -395.82 3128 -1377.5820 -1978.8543 601.2723 312.57 -730.64 3129 -1380.1229 -1963.7355 583.6127 303.39 177.20 3130 -1380.2811 -1979.8890 599.6079 311.71 302.99 3131 -1381.0055 -1955.3225 574.3170 298.56 160.01 3132 -1380.6877 -1983.5537 602.8659 313.40 -404.23 3133 -1383.4552 -1963.1956 579.7404 301.38 -366.00 3134 -1382.3320 -1972.0849 589.7529 306.59 492.11 3135 -1384.4075 -1973.4020 588.9944 306.19 12.27 3136 -1386.7758 -1980.1657 593.3899 308.48 -190.39 3137 -1383.8779 -1996.7997 612.9218 318.63 -772.72 3138 -1383.5393 -1974.2356 590.6964 307.08 7.50 3139 -1386.6016 -1992.0402 605.4386 314.74 23.13 3140 -1383.6832 -1968.7504 585.0672 304.15 -289.98 3141 -1386.0986 -2000.9395 614.8409 319.63 -109.12 3142 -1387.8014 -1992.7875 604.9861 314.50 -167.73 3143 -1395.4643 -1984.4442 588.9799 306.18 144.71 3144 -1391.6240 -1995.7880 604.1640 314.08 -620.96 3145 -1391.0653 -1977.4971 586.4318 304.86 -377.40 3146 -1391.5964 -2005.7896 614.1931 319.29 127.95 3147 -1392.6309 -1980.2168 587.5859 305.46 385.04 3148 -1395.9172 -1983.4239 587.5067 305.42 -17.77 3149 -1394.4967 -1971.2382 576.7415 299.82 -728.29 3150 -1398.2490 -1973.5751 575.3261 299.09 262.46 Instantaneous Values for Frame Saved at 3150 Dynamics Steps Current Time 6.3000 Picosecond Current Potential -1973.5751 Kcal/mole Current Kinetic 575.3261 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 63 Coordinate File cationc.arc 3151 -1399.5229 -1991.5094 591.9865 307.75 599.22 3152 -1399.9410 -1976.3264 576.3854 299.64 432.27 3153 -1399.2363 -1987.6456 588.4092 305.89 -602.09 3154 -1405.9934 -1971.1351 565.1417 293.79 -782.63 3155 -1406.1209 -1992.4483 586.3274 304.81 87.70 3156 -1407.3053 -1987.7760 580.4707 301.76 350.46 3157 -1409.4728 -1985.6389 576.1661 299.52 192.57 3158 -1410.3621 -1986.2346 575.8724 299.37 -751.77 3159 -1408.9115 -1975.8989 566.9874 294.75 -292.07 3160 -1409.5530 -1997.5637 588.0107 305.68 141.52 3161 -1409.9188 -1982.5553 572.6364 297.69 478.23 3162 -1412.3388 -1995.6628 583.3241 303.24 570.46 3163 -1411.8573 -1986.6623 574.8049 298.82 97.32 3164 -1408.4180 -1987.4384 579.0203 301.01 228.16 3165 -1403.3964 -1999.4432 596.0468 309.86 250.91 3166 -1403.3794 -1994.5902 591.2108 307.34 1109.85 3167 -1409.5281 -2003.0540 593.5259 308.55 1089.29 3168 -1413.0884 -1978.6240 565.5356 294.00 526.53 3169 -1409.6610 -1989.9241 580.2631 301.65 114.37 3170 -1406.7081 -1981.7883 575.0802 298.96 520.15 3171 -1406.7428 -1989.0968 582.3539 302.74 1672.25 3172 -1409.8123 -1988.7660 578.9537 300.97 1313.27 3173 -1404.1399 -1976.3166 572.1767 297.45 557.87 3174 -1401.6924 -1991.5192 589.8269 306.62 -216.17 3175 -1401.1913 -1990.2768 589.0855 306.24 776.62 3176 -1401.9505 -2008.5908 606.6403 315.36 1731.56 3177 -1401.3437 -1985.6148 584.2710 303.74 945.09 3178 -1402.4626 -1983.9670 581.5044 302.30 -126.97 3179 -1399.4059 -1986.6996 587.2936 305.31 -156.78 3180 -1399.7210 -1987.7992 588.0782 305.72 1450.66 3181 -1404.4567 -1999.2861 594.8294 309.22 1708.03 3182 -1406.1089 -1977.1529 571.0440 296.86 893.95 3183 -1408.3835 -1984.3533 575.9699 299.42 -28.89 3184 -1411.0964 -1975.7231 564.6268 293.52 458.67 3185 -1412.7381 -1992.3420 579.6039 301.31 2031.02 3186 -1411.2082 -1986.5196 575.3114 299.08 1988.40 3187 -1410.7769 -1972.6220 561.8451 292.08 902.25 3188 -1405.6341 -1975.1817 569.5476 296.08 155.82 3189 -1405.7145 -1966.2044 560.4898 291.37 1508.96 3190 -1399.2708 -1978.3037 579.0329 301.01 2596.49 3191 -1401.1441 -1970.5302 569.3861 296.00 1962.55 3192 -1404.3045 -1981.4355 577.1310 300.02 526.21 3193 -1405.5628 -1977.8343 572.2715 297.50 517.66 3194 -1404.0589 -1991.1476 587.0888 305.20 2484.27 3195 -1407.7930 -1997.5161 589.7231 306.57 2765.81 3196 -1403.7033 -1990.4503 586.7470 305.02 1275.11 3197 -1405.6699 -1997.9417 592.2718 307.90 3.66 3198 -1408.5450 -1989.2278 580.6828 301.87 897.88 3199 -1410.4690 -1994.4358 583.9669 303.58 2432.33 3200 -1411.7729 -1984.4554 572.6825 297.71 2436.48 Average Values for the Last 100 Out of 3200 Dynamics Steps Simulation Time 6.4000 Picosecond Total Energy -1395.2603 Kcal/mole (+/- 11.9273) Potential Energy -1979.5144 Kcal/mole (+/- 13.4763) Kinetic Energy 584.2541 Kcal/mole (+/- 12.3745) Temperature 303.73 Kelvin (+/- 6.43) Pressure 227.99 Atmosphere (+/- 955.41) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3200 Dynamics Steps Current Time 6.4000 Picosecond Current Potential -1984.4554 Kcal/mole Current Kinetic 572.6825 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 64 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 3201 -1411.4512 -1978.4389 566.9877 294.75 1035.85 3202 -1411.3589 -1974.8028 563.4438 292.91 269.65 3203 -1412.7752 -1980.0758 567.3006 294.91 1442.66 3204 -1414.2336 -1982.5278 568.2941 295.43 2433.86 3205 -1415.7288 -1978.9927 563.2639 292.82 1886.04 3206 -1410.8415 -1979.2197 568.3782 295.47 509.69 3207 -1410.0695 -1973.6603 563.5909 292.99 434.33 3208 -1410.5417 -1983.7603 573.2185 297.99 1779.59 3209 -1412.1247 -1975.8650 563.7403 293.06 2518.50 3210 -1415.0630 -1982.7011 567.6381 295.09 1438.56 3211 -1416.8564 -1978.5821 561.7257 292.02 133.74 3212 -1420.7440 -1984.1371 563.3931 292.88 844.43 3213 -1427.7120 -1993.4125 565.7005 294.08 2197.18 3214 -1426.8939 -1995.8017 568.9077 295.75 2334.92 3215 -1430.1327 -2003.7935 573.6608 298.22 229.58 3216 -1428.2434 -1997.5581 569.3147 295.96 -603.44 3217 -1427.5004 -2020.8518 593.3513 308.46 700.43 3218 -1426.8939 -2005.4390 578.5451 300.76 2209.14 3219 -1427.9215 -2012.9761 585.0546 304.14 1269.29 3220 -1426.8994 -2000.3651 573.4657 298.12 -1221.24 3221 -1426.5404 -1995.7307 569.1903 295.90 -893.10 3222 -1426.2902 -2002.3284 576.0382 299.46 1280.60 3223 -1423.7168 -1981.9577 558.2409 290.20 2800.08 3224 -1424.8883 -1990.6065 565.7182 294.09 750.72 3225 -1421.8040 -1962.9793 541.1753 281.33 -1133.89 3226 -1425.5043 -1981.8207 556.3164 289.20 -53.20 3227 -1425.2249 -1973.4608 548.2360 285.00 2311.66 3228 -1425.6240 -1983.0277 557.4037 289.77 2680.22 3229 -1430.3610 -1987.5153 557.1543 289.64 -530.88 3230 -1431.7833 -1987.8866 556.1033 289.09 -1635.16 3231 -1432.4656 -2007.6438 575.1783 299.01 328.89 3232 -1427.6981 -1995.8518 568.1537 295.36 2725.80 3233 -1425.3958 -2018.6453 593.2494 308.40 1211.54 3234 -1425.0936 -1995.8674 570.7738 296.72 -1733.85 3235 -1424.0284 -2003.6892 579.6608 301.34 -1519.21 3236 -1422.3513 -1999.1666 576.8154 299.86 1166.47 3237 -1422.3253 -1994.2534 571.9280 297.32 2884.54 3238 -1422.0713 -1996.3973 574.3260 298.57 360.24 3239 -1421.1400 -1981.7679 560.6279 291.45 -1810.54 3240 -1425.5798 -2000.2895 574.7097 298.77 -896.67 3241 -1418.3547 -1986.2281 567.8734 295.21 2033.88 3242 -1421.0747 -2001.2364 580.1618 301.60 2484.24 3243 -1419.7910 -1997.7629 577.9720 300.46 -314.32 3244 -1417.0140 -1997.7098 580.6957 301.88 -1711.28 3245 -1416.5960 -1997.9946 581.3987 302.24 -272.92 3246 -1415.3580 -1981.4943 566.1363 294.31 2611.56 3247 -1413.7222 -1991.9867 578.2645 300.61 2220.96 3248 -1417.5558 -1968.5854 551.0296 286.46 -454.14 3249 -1417.2733 -1984.8354 567.5621 295.05 -1458.60 3250 -1414.9454 -1972.1018 557.1564 289.64 535.92 Instantaneous Values for Frame Saved at 3250 Dynamics Steps Current Time 6.5000 Picosecond Current Potential -1972.1018 Kcal/mole Current Kinetic 557.1564 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 65 Coordinate File cationc.arc 3251 -1413.4762 -1976.6487 563.1725 292.77 3003.86 3252 -1416.1819 -1989.1318 572.9498 297.85 1749.49 3253 -1417.8626 -1986.2520 568.3894 295.48 -909.66 3254 -1418.3446 -2007.2821 588.9375 306.16 -1793.97 3255 -1415.8718 -1995.1621 579.2903 301.15 991.09 3256 -1413.1575 -2005.1246 591.9671 307.74 3272.34 3257 -1414.2168 -1997.9506 583.7337 303.46 1240.28 3258 -1414.3608 -1990.4030 576.0422 299.46 -1450.47 3259 -1411.7165 -1994.7096 582.9932 303.07 -1236.62 3260 -1413.1250 -1979.6712 566.5463 294.52 2218.06 3261 -1413.4274 -1995.2404 581.8130 302.46 3571.74 3262 -1413.6666 -1988.1895 574.5230 298.67 934.25 3263 -1414.8183 -1996.9510 582.1327 302.62 -1288.76 3264 -1411.3423 -2003.0510 591.7087 307.60 -344.06 3265 -1408.2580 -1987.8155 579.5575 301.29 3120.01 3266 -1404.4129 -2004.8140 600.4011 312.12 3412.71 3267 -1403.3855 -1980.1708 576.7852 299.84 594.36 3268 -1409.5496 -1994.1459 584.5963 303.91 -1133.47 3269 -1413.4599 -1984.7052 571.2453 296.96 240.45 3270 -1412.9179 -1970.0732 557.1553 289.64 3514.14 3271 -1416.0814 -1987.5247 571.4433 297.07 3369.57 3272 -1414.9363 -1976.4752 561.5389 291.92 616.17 3273 -1412.0018 -1998.0514 586.0495 304.66 -1351.18 3274 -1406.3926 -1983.6671 577.2745 300.10 447.66 3275 -1408.6324 -1994.5761 585.9437 304.61 3634.59 3276 -1412.6452 -1989.8752 577.2300 300.08 2896.38 3277 -1408.4388 -1982.9960 574.5572 298.69 67.71 3278 -1411.3065 -1990.3090 579.0025 301.00 -1407.43 3279 -1408.4625 -1972.6146 564.1521 293.28 1480.53 3280 -1408.3788 -1984.6423 576.2635 299.57 4340.36 3281 -1407.3271 -1969.3372 562.0102 292.16 3008.14 3282 -1407.5557 -1969.7643 562.2086 292.27 -439.63 3283 -1407.2360 -1979.5291 572.2931 297.51 -1093.27 3284 -1403.8496 -1979.4454 575.5958 299.23 2752.25 3285 -1405.7102 -1997.1778 591.4676 307.48 4622.41 3286 -1403.6726 -1987.0966 583.4239 303.30 1604.76 3287 -1400.0721 -1990.7751 590.7031 307.08 -1835.66 3288 -1397.4272 -1988.2959 590.8687 307.17 -806.63 3289 -1393.2761 -1986.8730 593.5970 308.58 3337.01 3290 -1398.7357 -1988.9839 590.2481 306.84 3591.58 3291 -1406.1236 -1967.4673 561.3437 291.82 -73.11 3292 -1403.7970 -1970.6226 566.8256 294.67 -2227.03 3293 -1402.6390 -1962.9612 560.3223 291.29 424.80 3294 -1400.3937 -1973.2905 572.8969 297.82 4058.01 3295 -1401.2665 -1976.2129 574.9463 298.89 2562.92 3296 -1400.5600 -1959.2875 558.7275 290.46 -1310.43 3297 -1400.3273 -1974.9666 574.6393 298.73 -2051.51 3298 -1391.8632 -1971.1521 579.2889 301.15 1498.67 3299 -1391.8224 -1982.2298 590.4075 306.93 3917.45 3300 -1395.7686 -1985.7118 589.9432 306.68 1038.10 Average Values for the Last 100 Out of 3300 Dynamics Steps Simulation Time 6.6000 Picosecond Total Energy -1414.4581 Kcal/mole (+/- 9.4733) Potential Energy -1987.5319 Kcal/mole (+/- 12.1429) Kinetic Energy 573.0738 Kcal/mole (+/- 11.2740) Temperature 297.92 Kelvin (+/- 5.86) Pressure 921.91 Atmosphere (+/- 1769.64) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3300 Dynamics Steps Current Time 6.6000 Picosecond Current Potential -1985.7118 Kcal/mole Current Kinetic 589.9432 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 66 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 3301 -1399.7481 -1967.4153 567.6672 295.10 -2239.54 3302 -1395.7167 -1982.2820 586.5653 304.93 -1626.28 3303 -1400.6004 -1973.2490 572.6486 297.69 2420.12 3304 -1400.8314 -1988.0011 587.1697 305.24 3305.90 3305 -1404.3501 -1969.6833 565.3332 293.89 -522.90 3306 -1401.3303 -1972.7047 571.3744 297.03 -2687.84 3307 -1395.7088 -1976.7254 581.0166 302.04 -758.91 3308 -1398.9729 -1967.9925 569.0196 295.81 2891.41 3309 -1398.2594 -1991.0219 592.7625 308.15 1801.14 3310 -1394.6759 -1958.7618 564.0858 293.24 -1996.74 3311 -1394.7721 -1980.6849 585.9128 304.59 -2939.10 3312 -1391.4745 -1970.1030 578.6285 300.80 -88.61 3313 -1390.6310 -1970.9064 580.2754 301.66 2758.12 3314 -1392.3120 -1987.3714 595.0594 309.34 -7.65 3315 -1395.7993 -1961.2035 565.4042 293.93 -3086.69 3316 -1396.6792 -1993.8124 597.1332 310.42 -2524.55 3317 -1392.0899 -1969.6554 577.5655 300.25 1142.65 3318 -1395.7244 -1992.4157 596.6913 310.19 2355.48 3319 -1397.1852 -1982.2045 585.0194 304.13 -1272.65 3320 -1399.5163 -1969.7614 570.2451 296.44 -3074.44 3321 -1394.5994 -1989.5655 594.9662 309.30 -1750.28 3322 -1396.4831 -1958.3055 561.8224 292.07 2221.20 3323 -1403.6227 -1992.0747 588.4520 305.91 2028.09 3324 -1404.2042 -1957.9749 553.7707 287.88 -1709.31 3325 -1406.3471 -1976.5379 570.1908 296.42 -3000.90 3326 -1409.5985 -1970.5536 560.9551 291.62 -808.22 3327 -1409.1388 -1964.6414 555.5025 288.78 2783.58 3328 -1412.9060 -1989.3583 576.4524 299.67 1015.91 3329 -1414.4940 -1958.3055 543.8115 282.70 -2518.69 3330 -1411.8244 -1984.9085 573.0841 297.92 -3404.27 3331 -1408.7342 -1967.0642 558.3300 290.25 -43.57 3332 -1413.0365 -1981.7640 568.7275 295.66 2853.92 3333 -1415.9448 -1982.6401 566.6954 294.60 -45.72 3334 -1414.1360 -1970.8017 556.6657 289.39 -3056.24 3335 -1414.3622 -1995.1569 580.7947 301.93 -2655.26 3336 -1414.2044 -1973.3567 559.1522 290.68 1219.31 3337 -1413.0885 -1994.7568 581.6683 302.38 2439.44 3338 -1413.7809 -1985.9690 572.1880 297.45 -996.50 3339 -1418.5415 -1990.7847 572.2432 297.48 -3333.83 3340 -1415.6980 -1999.6853 583.9873 303.59 -1702.48 3341 -1412.9324 -1988.2808 575.3484 299.10 2179.60 3342 -1413.4918 -2006.3365 592.8447 308.19 1775.71 3343 -1415.5940 -1989.4403 573.8463 298.32 -1979.35 3344 -1419.1202 -2001.0280 581.9078 302.51 -3371.10 3345 -1416.5497 -2000.0937 583.5439 303.36 -885.04 3346 -1419.7063 -1990.0632 570.3569 296.50 2086.57 3347 -1419.9962 -1999.7840 579.7879 301.41 506.50 3348 -1418.9119 -1984.8908 565.9789 294.23 -2958.35 3349 -1415.6543 -1999.1217 583.4674 303.32 -3270.76 3350 -1412.8378 -1993.5864 580.7486 301.90 -2.66 Instantaneous Values for Frame Saved at 3350 Dynamics Steps Current Time 6.7000 Picosecond Current Potential -1993.5864 Kcal/mole Current Kinetic 580.7486 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 67 Coordinate File cationc.arc 3351 -1411.3928 -1993.6727 582.2798 302.70 2101.68 3352 -1417.0482 -2002.6181 585.5699 304.41 -592.78 3353 -1418.9459 -2003.3023 584.3564 303.78 -3284.46 3354 -1420.3580 -2017.4891 597.1311 310.42 -2443.63 3355 -1420.2899 -2001.9705 581.6805 302.39 840.22 3356 -1421.0706 -2000.1670 579.0964 301.05 1631.66 3357 -1426.8612 -1990.5267 563.6656 293.02 -1135.90 3358 -1427.6013 -1996.9164 569.3151 295.96 -2719.20 3359 -1426.3777 -1993.4582 567.0805 294.80 -934.23 3360 -1429.4032 -1980.6377 551.2345 286.56 1842.02 3361 -1435.7314 -1981.0454 545.3140 283.48 1277.87 3362 -1440.8022 -1980.0883 539.2861 280.35 -1239.03 3363 -1438.0053 -2000.2834 562.2781 292.30 -2090.92 3364 -1436.4987 -2005.4237 568.9250 295.76 -482.53 3365 -1430.6968 -2002.0109 571.3140 297.00 968.11 3366 -1433.3112 -2000.8286 567.5175 295.03 -41.13 3367 -1432.8294 -2006.0552 573.2259 297.99 -1971.68 3368 -1432.1605 -2013.6110 581.4505 302.27 -2310.18 3369 -1429.6524 -2009.5860 579.9336 301.48 -598.40 3370 -1434.5837 -1995.3230 560.7393 291.50 539.21 3371 -1434.2213 -1990.5782 556.3569 289.22 -223.02 3372 -1433.0289 -1998.3008 565.2719 293.86 -1578.27 3373 -1432.7379 -2003.8738 571.1359 296.91 -1769.95 3374 -1429.1644 -1996.8086 567.6442 295.09 -483.59 3375 -1428.7721 -1987.6962 558.9241 290.56 464.67 3376 -1430.5872 -1984.1937 553.6065 287.80 -348.90 3377 -1431.1873 -1993.8367 562.6493 292.50 -1590.80 3378 -1429.4815 -2001.0150 571.5335 297.11 -1396.25 3379 -1429.0068 -1997.8209 568.8141 295.70 -79.52 3380 -1429.4840 -1992.1052 562.6212 292.48 456.46 3381 -1432.7219 -1988.9283 556.2064 289.15 -342.88 3382 -1437.3501 -1995.8571 558.5070 290.34 -1205.27 3383 -1436.7208 -1993.2022 556.4815 289.29 -458.78 3384 -1439.8429 -1987.5624 547.7195 284.73 816.35 3385 -1446.8171 -1975.8725 529.0554 275.03 699.30 3386 -1444.5798 -1977.7770 533.1971 277.19 -402.31 3387 -1445.4743 -1982.3616 536.8872 279.10 -739.31 3388 -1442.9277 -1989.4644 546.5367 284.12 447.23 3389 -1440.3040 -1991.0972 550.7932 286.33 948.80 3390 -1438.1242 -1985.3169 547.1927 284.46 339.59 3391 -1436.8947 -2000.6127 563.7180 293.05 -939.55 3392 -1437.3685 -1995.1628 557.7943 289.97 -581.98 3393 -1438.1356 -2008.1673 570.0317 296.33 733.37 3394 -1438.5370 -1993.9951 555.4581 288.76 823.00 3395 -1443.0415 -1992.1333 549.0918 285.45 -222.74 3396 -1441.9252 -1992.9635 551.0383 286.46 -952.98 3397 -1438.9523 -1986.2860 547.3337 284.53 699.89 3398 -1435.9713 -1994.7209 558.7495 290.47 1813.31 3399 -1436.9424 -1974.7858 537.8434 279.60 1107.88 3400 -1434.6906 -1984.1341 549.4436 285.63 -459.93 Average Values for the Last 100 Out of 3400 Dynamics Steps Simulation Time 6.8000 Picosecond Total Energy -1419.6453 Kcal/mole (+/- 15.9125) Potential Energy -1987.7443 Kcal/mole (+/- 13.0606) Kinetic Energy 568.0990 Kcal/mole (+/- 15.0806) Temperature 295.33 Kelvin (+/- 7.84) Pressure -376.03 Atmosphere (+/- 1764.40) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3400 Dynamics Steps Current Time 6.8000 Picosecond Current Potential -1984.1341 Kcal/mole Current Kinetic 549.4436 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 68 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 3401 -1434.6302 -1967.8190 533.1887 277.18 -348.62 3402 -1439.0628 -1984.5697 545.5070 283.58 1434.48 3403 -1438.1652 -1986.1468 547.9815 284.87 1584.02 3404 -1442.3086 -1976.2430 533.9344 277.57 332.30 3405 -1440.1010 -1986.1773 546.0763 283.88 -1312.60 3406 -1436.5976 -1969.7428 533.1452 277.16 47.08 3407 -1439.9026 -1999.7588 559.8563 291.04 1704.62 3408 -1437.9707 -1986.9354 548.9647 285.38 1102.84 3409 -1436.7924 -2004.7744 567.9821 295.27 -735.99 3410 -1438.1988 -1998.7530 560.5543 291.41 -1924.40 3411 -1436.6439 -1997.8050 561.1611 291.72 -166.40 3412 -1435.6261 -2023.2055 587.5794 305.46 702.94 3413 -1435.2006 -2004.8747 569.6741 296.15 273.51 3414 -1435.9473 -2030.4831 594.5359 309.07 -1730.71 3415 -1431.3068 -2001.8780 570.5712 296.61 -2015.94 3416 -1430.9620 -2019.1786 588.2166 305.79 71.26 3417 -1434.3837 -2017.7605 583.3768 303.27 624.47 3418 -1432.4161 -2014.9742 582.5581 302.85 11.39 3419 -1436.9624 -2029.4780 592.5157 308.02 -1923.84 3420 -1435.5554 -1997.9391 562.3837 292.36 -1459.90 3421 -1436.6372 -2022.6453 586.0080 304.64 22.97 3422 -1442.0236 -2001.0384 559.0149 290.61 591.19 3423 -1446.1127 -2005.6489 559.5361 290.88 85.87 3424 -1441.6981 -1997.9890 556.2909 289.19 -1259.85 3425 -1445.9106 -1981.0400 535.1294 278.19 -121.40 3426 -1444.5389 -2008.7242 564.1853 293.29 940.14 3427 -1443.8380 -1979.0976 535.2596 278.26 1290.85 3428 -1445.7238 -2007.4842 561.7604 292.03 323.85 3429 -1441.3631 -1994.4573 553.0942 287.53 -458.61 3430 -1449.6737 -2001.1541 551.4803 286.69 834.38 3431 -1451.6772 -2022.3935 570.7163 296.69 999.10 3432 -1455.9084 -2003.9101 548.0017 284.88 1004.17 3433 -1462.7262 -2027.2967 564.5704 293.49 -151.62 3434 -1458.5729 -1998.5259 539.9530 280.70 -211.64 3435 -1458.5977 -2020.9573 562.3596 292.35 601.95 3436 -1455.7790 -2011.2664 555.4874 288.77 168.19 3437 -1456.9837 -1997.8212 540.8376 281.16 309.97 3438 -1454.7414 -2011.0549 556.3135 289.20 -78.04 3439 -1452.6855 -1983.7222 531.0366 276.06 535.08 3440 -1451.2840 -2012.0107 560.7267 291.50 174.83 3441 -1447.0399 -1990.1174 543.0775 282.32 -612.03 3442 -1443.9189 -2001.1732 557.2542 289.69 -220.90 3443 -1444.1518 -2000.2579 556.1061 289.09 -100.38 3444 -1444.0215 -1995.7428 551.7213 286.82 385.43 3445 -1445.4419 -2023.6280 578.1861 300.57 -758.92 3446 -1442.3889 -2000.0221 557.6332 289.89 -977.07 3447 -1445.1265 -2013.4109 568.2844 295.43 -259.09 3448 -1441.4160 -1994.9488 553.5328 287.76 312.83 3449 -1444.1969 -2004.0140 559.8171 291.02 286.05 3450 -1442.6346 -2006.9457 564.3111 293.36 -978.09 Instantaneous Values for Frame Saved at 3450 Dynamics Steps Current Time 6.9000 Picosecond Current Potential -2006.9457 Kcal/mole Current Kinetic 564.3111 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 69 Coordinate File cationc.arc 3451 -1444.4163 -1983.4124 538.9960 280.20 -657.01 3452 -1448.4666 -1997.9272 549.4606 285.64 38.72 3453 -1446.3020 -1972.6050 526.3030 273.60 879.14 3454 -1443.0406 -2000.4946 557.4540 289.80 622.86 3455 -1444.2194 -2004.3613 560.1419 291.19 -940.20 3456 -1441.1503 -2002.5979 561.4476 291.87 -769.28 3457 -1445.4921 -2013.5396 568.0475 295.30 156.41 3458 -1445.6676 -1997.8537 552.1861 287.06 1661.00 3459 -1447.8893 -2030.1403 582.2510 302.69 425.02 3460 -1447.0906 -2006.7763 559.6856 290.96 -1031.74 3461 -1449.1870 -2022.3471 573.1600 297.96 -377.10 3462 -1449.2084 -1994.3382 545.1298 283.39 997.34 3463 -1452.1131 -1991.5231 539.4100 280.41 2312.41 3464 -1453.8212 -2009.4839 555.6627 288.86 490.59 3465 -1450.9612 -1985.1935 534.2324 277.72 -507.27 3466 -1448.5268 -2018.0268 569.4999 296.06 -221.56 3467 -1445.9259 -1978.9243 532.9985 277.08 1403.45 3468 -1444.4827 -2008.1009 563.6182 293.00 1869.67 3469 -1449.7675 -2004.8391 555.0716 288.56 -73.24 3470 -1453.5636 -2009.5511 555.9875 289.03 -607.88 3471 -1455.0962 -2018.2684 563.1722 292.77 -548.12 3472 -1452.8131 -1981.1964 528.3832 274.68 1723.80 3473 -1449.3940 -2006.1496 556.7556 289.43 2052.71 3474 -1450.8095 -1976.7515 525.9421 273.41 667.90 3475 -1453.5542 -2008.1411 554.5869 288.30 -819.53 3476 -1452.2171 -1985.7239 533.5068 277.35 -425.84 3477 -1451.5182 -1994.7650 543.2468 282.41 2367.42 3478 -1451.5005 -2009.6879 558.1875 290.18 2116.98 3479 -1451.6745 -2010.7572 559.0827 290.64 394.51 3480 -1451.6081 -2046.4576 594.8494 309.24 -1308.83 3481 -1454.2595 -2016.3751 562.1155 292.22 106.67 3482 -1454.8163 -2036.6671 581.8507 302.48 2243.70 3483 -1453.6897 -2022.5049 568.8152 295.70 2026.08 3484 -1458.4245 -2035.6410 577.2165 300.07 11.74 3485 -1453.2525 -2030.3299 577.0774 300.00 -1589.06 3486 -1451.1015 -2009.8488 558.7473 290.47 484.62 3487 -1452.8904 -2015.2447 562.3543 292.34 2189.14 3488 -1451.0646 -2005.1752 554.1107 288.06 1854.67 3489 -1456.5070 -2029.5254 573.0183 297.89 -379.32 3490 -1456.1671 -2010.3931 554.2260 288.12 -1343.02 3491 -1456.0174 -2010.7080 554.6906 288.36 597.92 3492 -1454.1938 -2001.7185 547.5247 284.63 2532.16 3493 -1456.5690 -2003.9702 547.4011 284.57 1994.43 3494 -1456.9339 -2011.2637 554.3298 288.17 -672.33 3495 -1458.1638 -1999.1013 540.9375 281.21 -1043.96 3496 -1453.3970 -2002.3044 548.9074 285.35 1122.17 3497 -1452.1977 -1997.2602 545.0625 283.35 2828.68 3498 -1454.9241 -2018.8324 563.9083 293.15 1402.78 3499 -1455.5088 -2016.7713 561.2625 291.78 -1035.45 3500 -1458.4198 -2025.1721 566.7523 294.63 -1051.04 Average Values for the Last 100 Out of 3500 Dynamics Steps Simulation Time 7.0000 Picosecond Total Energy -1447.3552 Kcal/mole (+/- 7.3952) Potential Energy -2004.8574 Kcal/mole (+/- 15.5739) Kinetic Energy 557.5021 Kcal/mole (+/- 15.4203) Temperature 289.82 Kelvin (+/- 8.02) Pressure 231.23 Atmosphere (+/- 1111.95) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3500 Dynamics Steps Current Time 7.0000 Picosecond Current Potential -2025.1721 Kcal/mole Current Kinetic 566.7523 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 70 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 3501 -1456.6545 -2010.0510 553.3965 287.69 1239.42 3502 -1456.9925 -2011.7410 554.7485 288.39 2933.47 3503 -1458.7960 -2022.6838 563.8878 293.14 1163.15 3504 -1459.6526 -2017.1441 557.4915 289.81 -884.74 3505 -1456.0713 -2019.7409 563.6696 293.03 -740.34 3506 -1450.3521 -1993.9037 543.5516 282.57 1756.47 3507 -1451.9863 -2016.1100 564.1236 293.26 2681.29 3508 -1451.6286 -2010.9206 559.2920 290.75 997.56 3509 -1454.5933 -2022.8761 568.2828 295.42 -662.56 3510 -1455.9184 -2015.4857 559.5673 290.89 -533.71 3511 -1453.1695 -2001.8192 548.6496 285.22 2100.78 3512 -1457.0580 -2010.2469 553.1888 287.58 2982.49 3513 -1460.2893 -2002.8774 542.5881 282.07 1575.35 3514 -1458.8749 -2022.3728 563.4979 292.94 -323.64 3515 -1458.9610 -2001.8398 542.8788 282.22 441.19 3516 -1462.1924 -2011.2121 549.0196 285.41 2888.58 3517 -1463.2188 -2011.3746 548.1558 284.96 3474.98 3518 -1468.1497 -2025.4634 557.3137 289.72 2064.04 3519 -1466.3464 -2038.6769 572.3305 297.53 167.60 3520 -1463.9130 -2031.5606 567.6477 295.09 933.85 3521 -1463.2258 -2035.4040 572.1782 297.45 2726.20 3522 -1460.3592 -2017.9397 557.5806 289.86 3310.20 3523 -1458.9837 -2025.8687 566.8850 294.70 1801.27 3524 -1461.6395 -2019.1942 557.5547 289.85 423.85 3525 -1456.0409 -2017.2805 561.2396 291.76 1606.85 3526 -1455.2881 -2003.2684 547.9803 284.87 3588.08 3527 -1453.3994 -2003.9755 550.5761 286.22 3934.48 3528 -1453.2418 -2010.7466 557.5048 289.82 1957.46 3529 -1454.0026 -2015.0755 561.0729 291.68 983.92 3530 -1455.6993 -2029.4324 573.7331 298.26 1940.48 3531 -1448.6909 -2010.4128 561.7219 292.01 3841.82 3532 -1449.8228 -2013.8987 564.0759 293.24 3649.41 3533 -1446.1117 -2008.4777 562.3660 292.35 1796.27 3534 -1445.8144 -2014.1896 568.3752 295.47 1142.07 3535 -1445.3106 -2005.8976 560.5870 291.42 2485.58 3536 -1447.1019 -1994.8441 547.7422 284.75 4380.91 3537 -1445.3551 -1997.1699 551.8148 286.86 3668.55 3538 -1441.3196 -1997.8301 556.5105 289.30 1698.46 3539 -1442.3101 -2021.5314 579.2213 301.11 866.97 3540 -1438.3242 -2008.3022 569.9781 296.31 2471.90 3541 -1439.2919 -2014.3208 575.0289 298.93 4060.92 3542 -1444.5609 -2013.0229 568.4620 295.52 2843.82 3543 -1445.4527 -2017.5274 572.0747 297.40 753.13 3544 -1437.5691 -2020.5923 583.0232 303.09 528.12 3545 -1440.8139 -2002.4655 561.6516 291.98 2752.56 3546 -1438.5726 -2000.9903 562.4177 292.38 3714.58 3547 -1441.0861 -1999.4013 558.3152 290.24 2219.85 3548 -1446.1341 -2012.9655 566.8313 294.67 173.61 3549 -1445.8803 -2013.3338 567.4535 294.99 450.82 3550 -1443.6653 -2017.1235 573.4581 298.12 2901.38 Instantaneous Values for Frame Saved at 3550 Dynamics Steps Current Time 7.1000 Picosecond Current Potential -2017.1235 Kcal/mole Current Kinetic 573.4581 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 71 Coordinate File cationc.arc 3551 -1443.1042 -2020.5221 577.4179 300.17 3337.71 3552 -1445.4389 -2030.7481 585.3091 304.28 1064.20 3553 -1444.1186 -2049.0108 604.8922 314.46 -858.56 3554 -1442.0818 -2046.8297 604.7479 314.38 437.94 3555 -1439.5451 -2039.9493 600.4042 312.12 3125.85 3556 -1438.5767 -2039.7018 601.1252 312.50 2821.24 3557 -1442.1085 -2033.6816 591.5731 307.53 43.24 3558 -1443.4655 -2030.5006 587.0351 305.17 -1104.70 3559 -1438.2774 -2014.6164 576.3390 299.61 948.18 3560 -1435.8727 -1998.9297 563.0569 292.71 3317.78 3561 -1434.7622 -2000.2808 565.5186 293.99 2194.86 3562 -1435.5629 -1995.5211 559.9582 291.10 -651.63 3563 -1441.3793 -2003.2128 561.8335 292.07 -1042.08 3564 -1439.3321 -2000.6514 561.3193 291.80 1499.91 3565 -1438.3169 -2001.5317 563.2148 292.79 3179.00 3566 -1438.7517 -2012.9042 574.1526 298.48 1137.71 3567 -1433.7319 -2010.2640 576.5321 299.71 -1284.06 3568 -1435.5137 -2011.6450 576.1313 299.50 -709.36 3569 -1434.6875 -2007.8077 573.1202 297.94 2183.37 3570 -1433.1351 -2015.9943 582.8592 303.00 2868.83 3571 -1433.4438 -2013.6365 580.1927 301.62 253.35 3572 -1433.0519 -2011.7581 578.7061 300.84 -1376.71 3573 -1428.9359 -2006.0733 577.1373 300.03 102.58 3574 -1420.1172 -1996.5793 576.4621 299.68 2832.50 3575 -1424.6746 -2010.2147 585.5401 304.40 2326.37 3576 -1428.9934 -2005.2273 576.2339 299.56 -619.35 3577 -1424.7024 -2009.6015 584.8991 304.06 -1500.42 3578 -1421.3472 -2004.0292 582.6820 302.91 706.13 3579 -1419.0975 -2006.1163 587.0188 305.16 2788.35 3580 -1419.0947 -2028.0471 608.9524 316.57 984.25 3581 -1422.4705 -2015.5309 593.0604 308.31 -1695.57 3582 -1420.6939 -2021.3024 600.6085 312.23 -1685.37 3583 -1421.6846 -1999.4286 577.7440 300.34 797.50 3584 -1426.1479 -2001.4538 575.3059 299.08 2395.11 3585 -1430.9372 -2008.9772 578.0400 300.50 275.32 3586 -1423.7082 -1987.0789 563.3707 292.87 -1663.27 3587 -1420.4403 -1985.1531 564.7128 293.57 -1119.55 3588 -1417.4826 -1960.0639 542.5813 282.06 1778.75 3589 -1420.2848 -1980.2926 560.0078 291.12 2477.47 3590 -1422.0491 -1978.5582 556.5090 289.30 -353.02 3591 -1421.9386 -1972.9890 551.0503 286.47 -1774.38 3592 -1422.1731 -1977.0568 554.8837 288.46 -691.48 3593 -1419.0971 -1962.0532 542.9561 282.26 2163.66 3594 -1422.5174 -1998.2378 575.7205 299.29 1921.20 3595 -1423.0855 -1986.6094 563.5239 292.95 -978.32 3596 -1423.6680 -1995.3618 571.6939 297.20 -2152.07 3597 -1426.3685 -1985.3136 558.9452 290.57 -450.67 3598 -1425.7822 -1990.3110 564.5288 293.47 2330.34 3599 -1425.6732 -2021.4430 595.7697 309.71 1117.47 3600 -1427.7659 -2004.8249 577.0590 299.99 -1694.15 Average Values for the Last 100 Out of 3600 Dynamics Steps Simulation Time 7.2000 Picosecond Total Energy -1441.0508 Kcal/mole (+/- 13.8247) Potential Energy -2009.4821 Kcal/mole (+/- 16.0096) Kinetic Energy 568.4313 Kcal/mole (+/- 14.8091) Temperature 295.50 Kelvin (+/- 7.70) Pressure 1229.34 Atmosphere (+/- 1666.31) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3600 Dynamics Steps Current Time 7.2000 Picosecond Current Potential -2004.8249 Kcal/mole Current Kinetic 577.0590 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 72 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 3601 -1427.8205 -2017.7379 589.9174 306.67 -2725.70 3602 -1429.9176 -2001.5768 571.6592 297.18 -365.00 3603 -1429.3174 -2020.1791 590.8617 307.16 2161.94 3604 -1431.4091 -2028.0451 596.6360 310.16 262.53 3605 -1434.7490 -2013.5907 578.8416 300.91 -2766.53 3606 -1436.3187 -2011.8022 575.4835 299.17 -3002.06 3607 -1437.3113 -1995.4750 558.1637 290.16 862.67 3608 -1441.0468 -2024.2593 583.2125 303.19 2831.46 3609 -1440.8293 -2020.9007 580.0713 301.55 -68.16 3610 -1442.8936 -2027.2495 584.3559 303.78 -3194.83 3611 -1442.2077 -2015.6333 573.4256 298.10 -2144.87 3612 -1442.7232 -2006.9532 564.2300 293.32 2219.58 3613 -1449.5748 -2025.6762 576.1014 299.49 2767.96 3614 -1453.8203 -2014.1370 560.3167 291.28 -560.01 3615 -1450.1352 -2011.9270 561.7918 292.05 -2759.05 3616 -1449.2491 -1987.9991 538.7501 280.07 -229.48 3617 -1449.9037 -1997.1230 547.2193 284.47 3455.94 3618 -1454.3975 -2005.5568 551.1593 286.52 2751.80 3619 -1455.3995 -2014.8251 559.4256 290.82 -869.44 3620 -1454.7840 -2015.9814 561.1974 291.74 -2569.86 3621 -1457.0891 -2013.9142 556.8251 289.47 365.67 3622 -1453.9382 -2028.4070 574.4688 298.64 3182.15 3623 -1458.5731 -2026.5278 567.9547 295.25 1644.71 3624 -1458.9378 -2033.1368 574.1990 298.50 -2127.70 3625 -1455.1071 -2021.4740 566.3669 294.43 -2709.84 3626 -1450.4105 -2014.6494 564.2390 293.32 957.68 3627 -1454.9470 -2020.4142 565.4672 293.96 3251.23 3628 -1457.4275 -2027.1865 569.7590 296.19 1048.47 3629 -1460.0578 -2030.4209 570.3631 296.51 -2536.39 3630 -1461.3052 -2025.1368 563.8316 293.11 -2043.71 3631 -1458.4616 -2027.9693 569.5077 296.06 1722.63 3632 -1459.3746 -2029.6830 570.3084 296.48 3210.16 3633 -1458.1517 -2046.4903 588.3386 305.85 163.12 3634 -1459.3958 -2038.6512 579.2554 301.13 -2877.91 3635 -1458.0263 -2039.8689 581.8426 302.47 -1467.79 3636 -1454.3979 -2029.9436 575.5458 299.20 2238.55 3637 -1453.6160 -2029.8001 576.1841 299.53 3152.37 3638 -1459.8550 -2035.5277 575.6727 299.27 -564.40 3639 -1457.6336 -2024.6494 567.0158 294.77 -2862.35 3640 -1453.8894 -2034.3871 580.4977 301.77 -634.58 3641 -1452.3426 -2025.1837 572.8411 297.79 2793.01 3642 -1455.3227 -2033.5185 578.1957 300.58 2238.49 3643 -1454.3885 -2023.7413 569.3528 295.98 -1412.54 3644 -1454.7495 -2022.2531 567.5036 295.02 -2160.41 3645 -1451.7159 -2030.1756 578.4598 300.72 459.25 3646 -1445.3160 -2012.1252 566.8092 294.66 3116.16 3647 -1444.0538 -2023.3105 579.2567 301.13 1446.49 3648 -1444.5567 -2006.4674 561.9107 292.11 -1598.91 3649 -1444.2024 -2022.7168 578.5144 300.74 -1106.42 3650 -1441.3322 -2018.7299 577.3977 300.16 1851.76 Instantaneous Values for Frame Saved at 3650 Dynamics Steps Current Time 7.3000 Picosecond Current Potential -2018.7299 Kcal/mole Current Kinetic 577.3977 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 73 Coordinate File cationc.arc 3651 -1439.8694 -2020.9230 581.0536 302.06 3182.53 3652 -1440.4497 -2019.7337 579.2840 301.14 474.59 3653 -1445.1955 -2010.1450 564.9495 293.69 -1260.19 3654 -1446.8228 -2033.0800 586.2573 304.77 -3.38 3655 -1446.0172 -2016.3037 570.2865 296.47 2581.06 3656 -1445.2450 -2030.3292 585.0842 304.16 2272.21 3657 -1444.1867 -2016.6392 572.4525 297.59 -579.06 3658 -1440.9549 -2021.3226 580.3677 301.71 -1143.50 3659 -1436.3485 -2026.7850 590.4365 306.94 814.14 3660 -1437.4218 -2019.5556 582.1338 302.63 2794.60 3661 -1440.2280 -2031.7577 591.5297 307.51 978.60 3662 -1439.6506 -2012.3583 572.7076 297.72 -974.30 3663 -1436.4543 -2034.3125 597.8581 310.80 -610.64 3664 -1433.9425 -2009.4250 575.4825 299.17 1531.21 3665 -1440.6427 -2020.9154 580.2727 301.66 2414.79 3666 -1444.9387 -2012.9389 568.0002 295.28 15.60 3667 -1446.1236 -2009.5748 563.4511 292.91 -1181.79 3668 -1447.5554 -2030.4504 582.8950 303.02 -165.03 3669 -1445.4933 -2008.2775 562.7841 292.57 2105.37 3670 -1446.9289 -2026.1262 579.1973 301.10 1731.80 3671 -1449.6134 -2018.1638 568.5503 295.56 -498.06 3672 -1447.3540 -2031.2132 583.8592 303.52 -1161.92 3673 -1448.3909 -2038.1062 589.7153 306.57 -12.97 3674 -1449.9809 -2030.9368 580.9559 302.01 1911.60 3675 -1449.0166 -2034.5286 585.5119 304.38 912.95 3676 -1453.8805 -2022.4970 568.6165 295.60 -981.78 3677 -1450.2413 -2042.0074 591.7661 307.63 -971.41 3678 -1451.7187 -2022.2287 570.5100 296.58 933.80 3679 -1451.1084 -2019.3249 568.2165 295.39 2153.35 3680 -1451.7787 -2015.5006 563.7219 293.05 235.28 3681 -1451.6661 -2009.1777 557.5116 289.83 -991.12 3682 -1453.3429 -2033.8395 580.4966 301.77 -370.71 3683 -1456.0117 -2012.3291 556.3174 289.20 1468.82 3684 -1454.8626 -2015.4286 560.5660 291.41 1544.13 3685 -1455.7778 -2002.7119 546.9340 284.33 -507.87 3686 -1451.6066 -2014.6117 563.0050 292.68 -990.00 3687 -1454.3767 -2026.0376 571.6609 297.18 90.85 3688 -1457.1987 -2009.9682 552.7695 287.36 1564.96 3689 -1458.3568 -2020.0479 561.6911 292.00 480.93 3690 -1462.6304 -2006.3537 543.7232 282.66 -895.29 3691 -1462.8577 -2031.7120 568.8542 295.72 -684.36 3692 -1464.0181 -2035.1474 571.1293 296.90 74.83 3693 -1468.5718 -2034.8505 566.2787 294.38 363.07 3694 -1466.9540 -2037.8538 570.8998 296.79 -931.52 3695 -1468.3958 -2029.8855 561.4898 291.89 -1198.48 3696 -1466.7235 -2050.7354 584.0119 303.60 -654.88 3697 -1468.3550 -2035.7955 567.4405 294.99 -299.28 3698 -1465.1617 -2038.5894 573.4277 298.10 -460.89 3699 -1466.8993 -2032.5107 565.6114 294.04 -1014.04 3700 -1472.3153 -2029.5147 557.1994 289.66 -613.72 Average Values for the Last 100 Out of 3700 Dynamics Steps Simulation Time 7.4000 Picosecond Total Energy -1450.5602 Kcal/mole (+/- 9.4775) Potential Energy -2022.4565 Kcal/mole (+/- 11.2476) Kinetic Energy 571.8963 Kcal/mole (+/- 11.4070) Temperature 297.30 Kelvin (+/- 5.93) Pressure 182.73 Atmosphere (+/- 1769.64) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3700 Dynamics Steps Current Time 7.4000 Picosecond Current Potential -2029.5147 Kcal/mole Current Kinetic 557.1994 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 74 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 3701 -1469.9326 -2042.6190 572.6864 297.71 -622.03 3702 -1469.2694 -2031.1702 561.9008 292.11 -527.93 3703 -1463.4045 -2042.4141 579.0095 301.00 -929.59 3704 -1467.3588 -2029.1949 561.8361 292.07 -1132.83 3705 -1464.0441 -2043.6535 579.6094 301.31 -674.65 3706 -1467.5973 -2033.1801 565.5828 294.02 -903.78 3707 -1469.4700 -2031.3028 561.8328 292.07 -816.81 3708 -1467.6429 -2031.9115 564.2687 293.34 -909.43 3709 -1467.8401 -2007.2621 539.4220 280.42 -31.45 3710 -1465.7618 -2025.5200 559.7582 290.99 -45.03 3711 -1467.9299 -2004.3764 536.4465 278.87 -603.83 3712 -1469.9823 -2018.3246 548.3423 285.06 -721.55 3713 -1469.2747 -2010.9453 541.6706 281.59 -333.95 3714 -1469.0916 -2013.1900 544.0984 282.85 506.43 3715 -1469.4341 -2027.0884 557.6543 289.90 -79.45 3716 -1464.6745 -2028.7441 564.0696 293.23 -687.27 3717 -1462.7378 -2034.7878 572.0500 297.38 -1037.44 3718 -1464.6561 -2025.6698 561.0137 291.65 -220.98 3719 -1463.3476 -2025.3399 561.9923 292.15 560.75 3720 -1463.0833 -2018.3464 555.2630 288.66 125.54 3721 -1462.5785 -2030.2039 567.6254 295.08 -591.67 3722 -1463.2221 -2028.8173 565.5953 294.03 -706.84 3723 -1465.5901 -2020.4116 554.8215 288.43 -8.96 3724 -1466.2258 -2023.2493 557.0235 289.57 402.27 3725 -1464.1812 -2023.0198 558.8386 290.51 70.50 3726 -1465.6418 -2031.7495 566.1076 294.29 -574.17 3727 -1466.1847 -2033.5641 567.3795 294.96 -567.21 3728 -1466.1855 -2020.6861 554.5006 288.26 95.35 3729 -1467.3850 -2016.1291 548.7441 285.27 419.38 3730 -1462.9363 -2022.7287 559.7923 291.01 -17.45 3731 -1466.5454 -2024.1817 557.6363 289.89 -479.10 3732 -1466.1506 -2029.8034 563.6528 293.02 -360.73 3733 -1466.6778 -2021.7120 555.0342 288.54 -84.07 3734 -1464.4938 -2017.4031 552.9093 287.43 281.85 3735 -1464.5448 -2023.5794 559.0345 290.62 265.87 3736 -1462.1069 -2022.6954 560.5885 291.42 -22.65 3737 -1460.2703 -2026.0389 565.7686 294.12 -220.21 3738 -1457.4661 -2016.7777 559.3117 290.76 28.22 3739 -1458.6065 -2016.1993 557.5928 289.87 308.84 3740 -1458.1913 -2022.8647 564.6733 293.55 380.17 3741 -1459.2301 -2029.5095 570.2794 296.46 135.57 3742 -1462.4206 -2030.8593 568.4388 295.51 -304.93 3743 -1461.7740 -2027.9376 566.1636 294.32 -63.87 3744 -1463.2792 -2020.2648 556.9856 289.55 607.03 3745 -1461.1138 -2028.2422 567.1283 294.82 683.10 3746 -1460.2833 -2027.5723 567.2889 294.91 217.93 3747 -1466.1171 -2023.0888 556.9717 289.54 -215.84 3748 -1466.5538 -2016.5639 550.0101 285.93 124.74 3749 -1469.3924 -2011.7108 542.3184 281.93 923.77 3750 -1468.3890 -2010.4424 542.0535 281.79 1321.54 Instantaneous Values for Frame Saved at 3750 Dynamics Steps Current Time 7.5000 Picosecond Current Potential -2010.4424 Kcal/mole Current Kinetic 542.0535 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 75 Coordinate File cationc.arc 3751 -1467.4299 -2025.5181 558.0882 290.12 830.72 3752 -1470.0270 -2026.4512 556.4242 289.26 181.74 3753 -1471.4333 -2028.6507 557.2173 289.67 328.24 3754 -1466.9256 -2029.0449 562.1192 292.22 827.09 3755 -1465.7427 -2030.8185 565.0758 293.76 1107.92 3756 -1465.3771 -2043.9177 578.5406 300.76 383.94 3757 -1467.2926 -2028.7217 561.4291 291.86 -121.37 3758 -1467.4448 -2027.4637 560.0188 291.13 58.26 3759 -1469.9527 -2011.3368 541.3841 281.44 889.82 3760 -1469.8268 -2021.9762 552.1493 287.04 1339.38 3761 -1471.4221 -2025.4425 554.0203 288.01 305.55 3762 -1470.2839 -2016.5266 546.2427 283.97 107.21 3763 -1472.7519 -2023.7976 551.0457 286.46 473.66 3764 -1469.8843 -2013.0356 543.1513 282.36 1115.18 3765 -1468.7584 -2035.7367 566.9783 294.75 1076.73 3766 -1469.5683 -2044.3257 574.7574 298.79 -138.05 3767 -1470.6433 -2034.0802 563.4369 292.91 -654.08 3768 -1467.7456 -2039.4739 571.7283 297.22 -201.87 3769 -1465.6397 -2023.3655 557.7258 289.94 1049.32 3770 -1471.9706 -2041.0500 569.0794 295.84 893.23 3771 -1475.7042 -2035.8183 560.1142 291.18 -451.62 3772 -1472.1075 -2027.7945 555.6870 288.88 -688.05 3773 -1472.3851 -2026.1857 553.8006 287.90 -3.66 3774 -1473.0100 -2021.8400 548.8300 285.31 1522.40 3775 -1473.2288 -2048.9548 575.7260 299.29 1008.80 3776 -1477.8067 -2032.0847 554.2779 288.14 -536.97 3777 -1476.6685 -2049.1911 572.5226 297.63 -705.76 3778 -1474.7267 -2034.0562 559.3295 290.77 537.27 3779 -1477.8901 -2034.3019 556.4118 289.25 1881.59 3780 -1479.0589 -2043.4559 564.3969 293.40 686.14 3781 -1476.9975 -2024.7401 547.7427 284.75 -262.97 3782 -1475.4097 -2037.2709 561.8611 292.09 -255.25 3783 -1472.2260 -2012.0679 539.8419 280.64 1178.08 3784 -1470.6458 -2030.1207 559.4749 290.85 1763.71 3785 -1468.6929 -2025.5693 556.8764 289.49 395.28 3786 -1473.5391 -2032.0624 558.5233 290.35 -332.97 3787 -1473.0253 -2043.1930 570.1677 296.40 -177.73 3788 -1470.4152 -2034.4050 563.9898 293.19 1000.91 3789 -1470.9297 -2048.3062 577.3765 300.15 491.52 3790 -1469.8115 -2031.8839 562.0724 292.20 -749.55 3791 -1469.3035 -2039.3472 570.0437 296.34 -885.74 3792 -1470.3695 -2032.4963 562.1269 292.22 -296.51 3793 -1472.3421 -2025.5718 553.2297 287.60 676.14 3794 -1472.2990 -2034.2329 561.9339 292.12 112.29 3795 -1470.2214 -2018.7384 548.5170 285.15 -596.65 3796 -1469.6048 -2033.6771 564.0723 293.24 -552.99 3797 -1466.6971 -2031.3799 564.6828 293.55 198.35 3798 -1463.6935 -2039.4923 575.7988 299.33 549.93 3799 -1467.9654 -2042.8213 574.8559 298.84 -424.73 3800 -1472.1681 -2034.6153 562.4472 292.39 -952.99 Average Values for the Last 100 Out of 3800 Dynamics Steps Simulation Time 7.6000 Picosecond Total Energy -1467.9934 Kcal/mole (+/- 4.4662) Potential Energy -2027.9946 Kcal/mole (+/- 9.4564) Kinetic Energy 560.0012 Kcal/mole (+/- 9.3911) Temperature 291.12 Kelvin (+/- 4.88) Pressure 69.44 Atmosphere (+/- 667.01) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3800 Dynamics Steps Current Time 7.6000 Picosecond Current Potential -2034.6153 Kcal/mole Current Kinetic 562.4472 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 76 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 3801 -1470.4257 -2034.1080 563.6822 293.03 -744.48 3802 -1469.3681 -2026.4315 557.0635 289.59 232.37 3803 -1472.9403 -2034.5621 561.6218 291.96 293.16 3804 -1473.3009 -2024.5070 551.2061 286.55 -489.66 3805 -1470.1215 -2024.5410 554.4195 288.22 -794.62 3806 -1468.3741 -2018.3151 549.9410 285.89 -283.35 3807 -1468.3818 -2023.7548 555.3731 288.71 296.81 3808 -1469.8577 -2028.2264 558.3686 290.27 -253.19 3809 -1469.4596 -2028.2155 558.7559 290.47 -1413.54 3810 -1468.5313 -2026.0911 557.5598 289.85 -1709.00 3811 -1472.9544 -2026.8314 553.8771 287.94 -915.76 3812 -1473.4703 -2024.8400 551.3697 286.63 -407.27 3813 -1473.8199 -2030.5454 556.7255 289.42 -747.00 3814 -1476.0342 -2035.3012 559.2670 290.74 -1764.22 3815 -1472.8267 -2022.7964 549.9697 285.90 -1963.57 3816 -1481.4733 -2027.2241 545.7508 283.71 -1422.09 3817 -1483.2748 -2019.4949 536.2201 278.76 -646.78 3818 -1486.8175 -2031.7543 544.9367 283.29 -895.85 3819 -1483.0245 -2033.3214 550.2969 286.07 -2148.63 3820 -1483.1839 -2035.2219 552.0380 286.98 -2482.40 3821 -1477.5095 -2046.9357 569.4262 296.02 -1863.70 3822 -1484.4278 -2030.5493 546.1215 283.90 -744.65 3823 -1486.9237 -2050.0419 563.1182 292.74 -1315.33 3824 -1490.1082 -2042.8881 552.7799 287.37 -2811.48 3825 -1490.5969 -2049.7699 559.1730 290.69 -2898.68 3826 -1491.4786 -2032.8466 541.3680 281.43 -1538.85 3827 -1489.1722 -2023.5774 534.4051 277.81 236.25 3828 -1488.2757 -2027.1032 538.8275 280.11 -802.61 3829 -1488.5665 -2009.2058 520.6393 270.66 -2213.92 3830 -1488.2219 -2036.4702 548.2483 285.01 -2491.91 3831 -1487.1139 -2010.1474 523.0335 271.90 -586.59 3832 -1489.8484 -2027.5643 537.7160 279.53 958.96 3833 -1489.0109 -2022.2766 533.2657 277.22 -666.65 3834 -1481.0434 -2025.4445 544.4011 283.01 -2483.02 3835 -1478.1455 -2035.9128 557.7673 289.96 -2585.19 3836 -1474.8054 -2022.0794 547.2740 284.50 259.01 3837 -1478.8863 -2044.4729 565.5865 294.02 1085.60 3838 -1481.5736 -2031.5380 549.9643 285.90 -1081.77 3839 -1479.1216 -2047.3136 568.1920 295.38 -3256.81 3840 -1473.5298 -2036.4874 562.9576 292.66 -2481.91 3841 -1476.4329 -2032.7133 556.2804 289.19 504.26 3842 -1477.7157 -2031.4724 553.7567 287.87 795.98 3843 -1480.6954 -2021.0546 540.3593 280.91 -1605.39 3844 -1484.0946 -2026.7821 542.6875 282.12 -3529.53 3845 -1478.2306 -2022.8984 544.6678 283.15 -1616.92 3846 -1475.3208 -2019.3604 544.0396 282.82 1571.89 3847 -1473.4288 -2026.7512 553.3223 287.65 973.77 3848 -1470.6798 -2022.9739 552.2940 287.11 -2256.22 3849 -1469.0978 -2030.8108 561.7130 292.01 -3184.13 3850 -1465.9069 -2021.5320 555.6251 288.84 -337.03 Instantaneous Values for Frame Saved at 3850 Dynamics Steps Current Time 7.7000 Picosecond Current Potential -2021.5320 Kcal/mole Current Kinetic 555.6251 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 77 Coordinate File cationc.arc 3851 -1466.9504 -2014.5903 547.6399 284.69 2615.28 3852 -1464.0332 -2020.2378 556.2046 289.15 1069.71 3853 -1466.6877 -2002.1157 535.4280 278.34 -1992.48 3854 -1472.6250 -2018.8734 546.2484 283.97 -2136.44 3855 -1467.8027 -1998.1641 530.3614 275.71 1328.47 3856 -1469.6483 -2005.2764 535.6281 278.45 3549.93 3857 -1470.0451 -2003.3563 533.3112 277.24 901.34 3858 -1470.2734 -2003.8799 533.6066 277.40 -1832.29 3859 -1465.9609 -2019.2708 553.3099 287.64 -1517.52 3860 -1464.6903 -1991.6776 526.9873 273.96 2186.51 3861 -1462.3572 -2014.1012 551.7440 286.83 3243.34 3862 -1461.6872 -1999.3154 537.6282 279.49 212.95 3863 -1462.4108 -2019.4073 556.9964 289.56 -2153.66 3864 -1457.9591 -2016.3376 558.3785 290.28 -976.54 3865 -1456.7157 -2005.0676 548.3520 285.06 2518.60 3866 -1455.2234 -2012.6420 557.4186 289.78 2196.06 3867 -1455.1828 -2001.7166 546.5338 284.12 -602.22 3868 -1459.1029 -2030.1317 571.0288 296.85 -2245.50 3869 -1458.4661 -2014.7773 556.3113 289.20 -285.52 3870 -1457.0653 -2010.8997 553.8344 287.91 2668.50 3871 -1459.2969 -2007.9175 548.6206 285.20 1672.54 3872 -1458.6765 -2004.3172 545.6408 283.65 -695.47 3873 -1463.0315 -2024.1067 561.0753 291.68 -1406.99 3874 -1457.1363 -2002.2898 545.1535 283.40 1112.43 3875 -1455.7120 -2010.8398 555.1278 288.59 2973.62 3876 -1455.3997 -2004.0197 548.6200 285.20 1409.65 3877 -1455.4147 -2009.6261 554.2113 288.11 -207.11 3878 -1454.9897 -2031.0712 576.0815 299.48 -87.29 3879 -1451.5346 -2009.2727 557.7381 289.94 2290.21 3880 -1446.6469 -2027.0037 580.3568 301.70 2888.55 3881 -1450.3220 -1999.9669 549.6449 285.74 1205.62 3882 -1449.2243 -2016.0492 566.8249 294.67 123.87 3883 -1451.9525 -2015.5789 563.6264 293.00 632.24 3884 -1449.7980 -2002.6588 552.8608 287.41 2707.13 3885 -1447.9784 -2007.1141 559.1356 290.67 2130.85 3886 -1447.4846 -1987.8844 540.3998 280.93 1026.80 3887 -1444.6657 -2013.3545 568.6888 295.64 674.78 3888 -1444.9365 -1994.3703 549.4338 285.63 1549.05 3889 -1448.5038 -2002.6372 554.1334 288.07 2430.86 3890 -1448.4312 -2005.5376 557.1063 289.61 1386.64 3891 -1445.0329 -1994.7124 549.6796 285.75 811.36 3892 -1446.7030 -2013.2321 566.5290 294.51 907.03 3893 -1448.0051 -1998.7046 550.6996 286.28 1671.88 3894 -1447.7049 -2012.2616 564.5567 293.49 1632.21 3895 -1446.8307 -2010.1107 563.2800 292.82 723.87 3896 -1447.8486 -2009.2060 561.3574 291.82 1009.21 3897 -1446.8713 -2026.5254 579.6541 301.34 1069.31 3898 -1453.3181 -2009.1521 555.8341 288.95 1129.82 3899 -1456.0197 -2030.7618 574.7421 298.78 387.83 3900 -1455.8409 -2012.0193 556.1784 289.13 161.01 Average Values for the Last 100 Out of 3900 Dynamics Steps Simulation Time 7.8000 Picosecond Total Energy -1467.2780 Kcal/mole (+/- 13.5750) Potential Energy -2019.5920 Kcal/mole (+/- 13.4956) Kinetic Energy 552.3140 Kcal/mole (+/- 11.3930) Temperature 287.12 Kelvin (+/- 5.92) Pressure -121.56 Atmosphere (+/- 1687.21) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3900 Dynamics Steps Current Time 7.8000 Picosecond Current Potential -2012.0193 Kcal/mole Current Kinetic 556.1784 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 78 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 3901 -1455.4727 -2025.8905 570.4177 296.53 1059.75 3902 -1451.6267 -2015.8554 564.2286 293.32 993.83 3903 -1450.8257 -2000.9682 550.1425 285.99 925.79 3904 -1450.3799 -2019.9700 569.5900 296.10 -195.34 3905 -1447.4349 -1994.6034 547.1685 284.45 186.19 3906 -1446.6339 -2015.5768 568.9429 295.77 1260.12 3907 -1450.3883 -1997.1310 546.7428 284.23 1103.29 3908 -1451.9869 -2007.6049 555.6180 288.84 276.22 3909 -1450.3664 -2015.3443 564.9779 293.71 -678.88 3910 -1448.6492 -1998.5810 549.9318 285.88 251.52 3911 -1446.9419 -2009.4576 562.5158 292.43 738.62 3912 -1447.8745 -1990.0498 542.1753 281.85 490.98 3913 -1451.2792 -2005.1389 553.8597 287.93 -464.28 3914 -1444.6531 -2003.2789 558.6257 290.40 -888.32 3915 -1444.0173 -2004.6830 560.6657 291.46 181.77 3916 -1445.7328 -2009.5463 563.8135 293.10 375.12 3917 -1447.1837 -2009.3993 562.2156 292.27 -78.63 3918 -1449.7874 -2038.0238 588.2364 305.80 -1107.53 3919 -1448.9277 -2033.2191 584.2914 303.75 -1079.18 3920 -1450.8756 -2044.4027 593.5271 308.55 -303.79 3921 -1448.8740 -2031.2589 582.3848 302.76 -215.94 3922 -1451.1866 -2035.4607 584.2741 303.74 -709.35 3923 -1450.3256 -2033.2866 582.9610 303.06 -1437.48 3924 -1451.4911 -2024.3499 572.8587 297.80 -688.05 3925 -1453.6844 -2029.8418 576.1574 299.52 243.79 3926 -1453.7500 -2016.2094 562.4594 292.40 429.72 3927 -1458.4807 -2025.2162 566.7355 294.62 -626.28 3928 -1456.1550 -2016.3299 560.1748 291.21 -985.09 3929 -1451.7297 -2024.8298 573.1001 297.93 -37.73 3930 -1453.7823 -2020.1860 566.4037 294.45 507.68 3931 -1457.1775 -2022.5389 565.3614 293.91 179.73 3932 -1457.0375 -2022.4445 565.4070 293.93 -970.24 3933 -1461.8198 -2007.0407 545.2209 283.44 -504.13 3934 -1461.6610 -2023.0644 561.4034 291.85 538.99 3935 -1462.4928 -2008.9603 546.4674 284.08 904.35 3936 -1464.4441 -2025.7018 561.2577 291.77 -43.13 3937 -1465.4635 -2016.6994 551.2359 286.56 -975.32 3938 -1467.0281 -2020.8947 553.8666 287.93 24.49 3939 -1471.7622 -2033.6368 561.8746 292.09 566.23 3940 -1473.2840 -2028.1818 554.8978 288.47 485.10 3941 -1473.3865 -2042.8717 569.4852 296.05 -686.33 3942 -1469.7596 -2020.0982 550.3386 286.10 -1011.41 3943 -1468.8827 -2025.4577 556.5750 289.34 45.64 3944 -1470.3894 -2027.4538 557.0644 289.59 672.50 3945 -1474.2120 -2029.3881 555.1760 288.61 308.95 3946 -1478.3728 -2038.1243 559.7515 290.99 -1136.92 3947 -1476.0405 -2028.6004 552.5599 287.25 -1148.13 3948 -1482.0313 -2046.8792 564.8479 293.64 -279.53 3949 -1480.7827 -2046.5709 565.7882 294.13 269.68 3950 -1484.7224 -2056.0430 571.3206 297.00 -221.72 Instantaneous Values for Frame Saved at 3950 Dynamics Steps Current Time 7.9000 Picosecond Current Potential -2056.0430 Kcal/mole Current Kinetic 571.3206 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 79 Coordinate File cationc.arc 3951 -1482.6589 -2057.2053 574.5464 298.68 -1736.35 3952 -1486.1185 -2037.4832 551.3647 286.63 -1703.15 3953 -1490.8821 -2040.4958 549.6138 285.72 -357.69 3954 -1489.6050 -2031.5520 541.9470 281.73 661.94 3955 -1492.5027 -2039.3575 546.8548 284.29 -218.23 3956 -1494.9916 -2031.6805 536.6889 279.00 -1970.23 3957 -1494.5764 -2027.4574 532.8811 277.02 -1637.44 3958 -1496.8555 -2040.7463 543.8908 282.74 -64.76 3959 -1496.0415 -2045.5559 549.5144 285.67 670.39 3960 -1497.0941 -2057.3357 560.2416 291.24 -835.59 3961 -1504.5500 -2056.9427 552.3927 287.16 -2970.65 3962 -1503.4166 -2045.6422 542.2256 281.88 -2384.86 3963 -1503.5611 -2053.8417 550.2805 286.07 145.58 3964 -1501.7601 -2057.4371 555.6771 288.87 929.64 3965 -1504.1516 -2057.5498 553.3982 287.69 -1619.05 3966 -1505.1047 -2046.5688 541.4641 281.48 -3803.84 3967 -1502.2238 -2041.6227 539.3989 280.41 -1952.40 3968 -1498.4274 -2048.7865 550.3591 286.11 931.26 3969 -1499.8156 -2044.8817 545.0661 283.36 905.78 3970 -1501.4179 -2053.3207 551.9029 286.91 -2415.24 3971 -1497.9428 -2037.0188 539.0760 280.24 -3816.57 3972 -1501.2893 -2043.1648 541.8756 281.70 -803.66 3973 -1500.5685 -2045.0655 544.4970 283.06 1909.72 3974 -1498.6792 -2043.4400 544.7608 283.20 335.74 3975 -1493.8661 -2045.4132 551.5472 286.72 -3341.78 3976 -1495.8756 -2028.2895 532.4139 276.78 -2936.97 3977 -1494.3393 -2036.5677 542.2284 281.88 769.18 3978 -1491.5953 -2028.4506 536.8553 279.09 2405.47 3979 -1494.0910 -2035.4249 541.3339 281.42 -288.98 3980 -1495.6557 -2027.3437 531.6879 276.40 -3359.38 3981 -1496.1214 -2028.1333 532.0119 276.57 -1752.97 3982 -1492.9945 -2034.2266 541.2321 281.36 1679.59 3983 -1494.1845 -2037.6130 543.4284 282.50 1899.54 3984 -1491.3659 -2051.9600 560.5941 291.43 -1941.68 3985 -1489.8588 -2042.9210 553.0621 287.51 -3903.31 3986 -1489.0443 -2050.0269 560.9826 291.63 -1430.43 3987 -1486.8810 -2044.0500 557.1690 289.65 1481.36 3988 -1491.5431 -2051.5219 559.9788 291.11 561.44 3989 -1492.8880 -2052.4889 559.6008 290.91 -3064.04 3990 -1492.0897 -2046.8626 554.7729 288.40 -3809.31 3991 -1493.2990 -2049.1584 555.8593 288.97 -838.69 3992 -1492.5811 -2045.2002 552.6191 287.28 1877.79 3993 -1495.5090 -2054.7060 559.1970 290.70 37.19 3994 -1495.3717 -2050.8544 555.4827 288.77 -3458.17 3995 -1493.6656 -2056.5873 562.9216 292.64 -3033.72 3996 -1490.4357 -2053.5425 563.1068 292.73 578.30 3997 -1489.0745 -2049.1144 560.0399 291.14 2396.31 3998 -1491.2059 -2053.4364 562.2305 292.28 -455.97 3999 -1493.3181 -2041.6811 548.3631 285.07 -3162.65 4000 -1490.9465 -2044.1030 553.1565 287.56 -1668.12 Average Values for the Last 100 Out of 4000 Dynamics Steps Simulation Time 8.0000 Picosecond Total Energy -1476.6328 Kcal/mole (+/- 20.3323) Potential Energy -2032.9017 Kcal/mole (+/- 16.6358) Kinetic Energy 556.2689 Kcal/mole (+/- 12.5912) Temperature 289.18 Kelvin (+/- 6.55) Pressure -500.12 Atmosphere (+/- 1468.15) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4000 Dynamics Steps Current Time 8.0000 Picosecond Current Potential -2044.1030 Kcal/mole Current Kinetic 553.1565 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 80 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 4001 -1484.9952 -2024.6933 539.6982 280.56 2093.04 4002 -1487.5499 -2028.5489 540.9990 281.24 2715.45 4003 -1487.3590 -2029.2357 541.8768 281.70 -900.69 4004 -1483.2950 -2029.2822 545.9872 283.83 -2557.71 4005 -1482.9387 -2035.0446 552.1059 287.01 14.49 4006 -1485.6971 -2018.9836 533.2865 277.23 3087.50 4007 -1483.9225 -2031.3333 547.4108 284.57 1910.77 4008 -1486.4266 -2036.1272 549.7006 285.76 -1531.77 4009 -1489.7692 -2049.1722 559.4030 290.81 -2261.80 4010 -1485.3751 -2046.1546 560.7795 291.52 391.61 4011 -1486.1949 -2035.0584 548.8635 285.33 2557.63 4012 -1484.3140 -2038.0558 553.7417 287.87 433.38 4013 -1483.3509 -2040.3575 557.0066 289.56 -2428.99 4014 -1481.8788 -2056.3396 574.4608 298.64 -1990.01 4015 -1484.9322 -2038.9814 554.0491 288.03 832.67 4016 -1482.2174 -2036.5990 554.3816 288.20 1926.03 4017 -1485.0993 -2036.1697 551.0704 286.48 -554.10 4018 -1487.6179 -2047.0069 559.3890 290.80 -2514.07 4019 -1489.1864 -2055.5535 566.3671 294.43 -1605.26 4020 -1489.1293 -2036.2714 547.1421 284.43 1022.34 4021 -1492.2447 -2038.6434 546.3987 284.05 1063.70 4022 -1491.1581 -2037.4575 546.2994 284.00 -1377.21 4023 -1492.3087 -2052.1577 559.8490 291.04 -2520.34 4024 -1491.0888 -2059.7681 568.6793 295.63 -911.39 4025 -1486.0959 -2044.0399 557.9440 290.05 1198.58 4026 -1493.7300 -2035.6774 541.9474 281.73 226.28 4027 -1493.4345 -2038.4818 545.0473 283.35 -2242.00 4028 -1488.1481 -2052.1186 563.9704 293.18 -2814.72 4029 -1490.1087 -2037.4790 547.3703 284.55 -857.48 4030 -1489.2965 -2026.6834 537.3869 279.36 589.11 4031 -1494.5670 -2017.3890 522.8221 271.79 -998.54 4032 -1495.3046 -2029.2335 533.9289 277.57 -2962.41 4033 -1494.4623 -2044.6214 550.1592 286.00 -2680.79 4034 -1492.6782 -2041.1859 548.5077 285.14 -586.35 4035 -1491.4814 -2033.3351 541.8538 281.69 -294.28 4036 -1492.4760 -2026.6912 534.2152 277.71 -1942.87 4037 -1491.1290 -2040.0611 548.9321 285.37 -3066.77 4038 -1490.3953 -2044.6773 554.2820 288.15 -2221.73 4039 -1488.3547 -2035.9833 547.6286 284.69 -645.07 4040 -1482.8261 -2017.0540 534.2279 277.72 -413.30 4041 -1480.2460 -2017.0261 536.7801 279.05 -1746.35 4042 -1483.8186 -2026.4866 542.6679 282.11 -2588.03 4043 -1486.6569 -2042.5604 555.9035 288.99 -1914.64 4044 -1482.1380 -2031.1489 549.0109 285.41 -906.07 4045 -1484.1223 -2029.4769 545.3546 283.51 -914.92 4046 -1483.1984 -2037.2940 554.0957 288.05 -2073.18 4047 -1484.9916 -2042.6889 557.6973 289.92 -2633.55 4048 -1482.7376 -2050.5333 567.7957 295.17 -2173.87 4049 -1483.0544 -2024.6806 541.6262 281.57 -853.52 4050 -1489.0936 -2032.2050 543.1114 282.34 -726.79 Instantaneous Values for Frame Saved at 4050 Dynamics Steps Current Time 8.1000 Picosecond Current Potential -2032.2050 Kcal/mole Current Kinetic 543.1114 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 81 Coordinate File cationc.arc 4051 -1491.0183 -2025.6474 534.6291 277.93 -1978.27 4052 -1492.3417 -2039.7449 547.4032 284.57 -2592.83 4053 -1490.9780 -2052.9486 561.9706 292.14 -2265.04 4054 -1489.1932 -2038.5869 549.3936 285.60 -725.26 4055 -1493.1202 -2058.5479 565.4276 293.94 -839.96 4056 -1491.5562 -2052.1167 560.5605 291.41 -2110.56 4057 -1496.3357 -2063.8063 567.4706 295.00 -2793.19 4058 -1496.4209 -2054.7256 558.3048 290.24 -1854.84 4059 -1492.4841 -2045.8114 553.3274 287.65 90.65 4060 -1498.6811 -2043.8749 545.1938 283.42 -542.75 4061 -1496.4905 -2027.7794 531.2889 276.19 -1843.72 4062 -1494.5195 -2039.7706 545.2511 283.45 -2201.32 4063 -1492.4729 -2014.6926 522.2197 271.48 -617.70 4064 -1492.2709 -2027.9573 535.6865 278.48 947.98 4065 -1492.1141 -2022.7686 530.6545 275.86 166.02 4066 -1489.3177 -2028.3937 539.0760 280.24 -1100.55 4067 -1489.7029 -2037.6956 547.9927 284.88 -1324.34 4068 -1487.1652 -2026.0414 538.8761 280.14 617.38 4069 -1488.4834 -2041.4055 552.9221 287.44 1540.08 4070 -1485.9870 -2035.5546 549.5676 285.70 514.23 4071 -1482.5040 -2041.3226 558.8187 290.50 -930.74 4072 -1479.6245 -2033.6588 554.0343 288.02 -812.32 4073 -1477.0757 -2024.7622 547.6865 284.72 1225.24 4074 -1475.5521 -2026.3797 550.8276 286.35 1977.14 4075 -1478.4706 -2025.4261 546.9555 284.34 824.35 4076 -1477.5066 -2033.8443 556.3377 289.21 -669.41 4077 -1478.3960 -2020.7479 542.3519 281.94 -114.71 4078 -1477.8188 -2025.0094 547.1907 284.46 1829.19 4079 -1477.4442 -2025.7755 548.3312 285.05 2237.15 4080 -1480.7167 -2029.6548 548.9381 285.37 837.75 4081 -1479.5528 -2037.2967 557.7439 289.95 -514.12 4082 -1477.6731 -2033.3422 555.6691 288.87 406.97 4083 -1476.4107 -2035.2174 558.8067 290.50 2218.67 4084 -1477.5142 -2034.6694 557.1551 289.64 2370.50 4085 -1479.8315 -2040.1312 560.2996 291.27 753.55 4086 -1481.1338 -2039.5943 558.4606 290.32 -155.06 4087 -1483.8745 -2043.2391 559.3646 290.79 1195.01 4088 -1479.7610 -2045.7524 565.9914 294.23 2632.09 4089 -1479.4786 -2041.6201 562.1415 292.23 2091.12 4090 -1477.0801 -2048.2253 571.1453 296.91 428.49 4091 -1479.0110 -2043.5399 564.5288 293.47 -70.07 4092 -1479.1347 -2041.4620 562.3274 292.33 1158.01 4093 -1478.0235 -2035.5521 557.5286 289.83 2209.34 4094 -1476.3823 -2031.5985 555.2162 288.63 1716.89 4095 -1479.6809 -2032.0675 552.3866 287.16 312.34 4096 -1477.8369 -2032.7570 554.9201 288.48 442.04 4097 -1477.4256 -2035.6425 558.2169 290.19 1398.20 4098 -1474.9701 -2027.9384 552.9683 287.46 1877.18 4099 -1475.3231 -2040.8569 565.5338 294.00 1044.80 4100 -1471.2312 -2033.7953 562.5641 292.45 -138.96 Average Values for the Last 100 Out of 4100 Dynamics Steps Simulation Time 8.2000 Picosecond Total Energy -1485.5969 Kcal/mole (+/- 6.1574) Potential Energy -2036.5456 Kcal/mole (+/- 9.9647) Kinetic Energy 550.9487 Kcal/mole (+/- 10.3642) Temperature 286.41 Kelvin (+/- 5.39) Pressure -304.81 Atmosphere (+/- 1619.15) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4100 Dynamics Steps Current Time 8.2000 Picosecond Current Potential -2033.7953 Kcal/mole Current Kinetic 562.5641 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 82 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 4101 -1474.4394 -2035.6167 561.1773 291.73 -85.38 4102 -1473.6410 -2036.0564 562.4155 292.37 797.50 4103 -1476.1690 -2025.8756 549.7066 285.77 1504.18 4104 -1473.4593 -2035.4000 561.9407 292.13 626.57 4105 -1471.2837 -2022.0749 550.7912 286.33 -142.53 4106 -1469.6705 -2036.5938 566.9233 294.72 180.28 4107 -1472.4156 -2029.9813 557.5657 289.85 880.44 4108 -1471.6205 -2031.6303 560.0098 291.12 1087.80 4109 -1471.9543 -2030.4972 558.5429 290.36 -128.27 4110 -1472.3706 -2028.5791 556.2085 289.15 -645.57 4111 -1472.1092 -2037.2893 565.1801 293.81 -441.41 4112 -1472.5880 -2025.7508 553.1628 287.56 366.01 4113 -1474.5220 -2039.8883 565.3664 293.91 -4.21 4114 -1470.8240 -2027.6727 556.8487 289.48 -1049.48 4115 -1469.9601 -2033.3762 563.4161 292.89 -1202.93 4116 -1471.2330 -2032.9313 561.6984 292.00 -850.72 4117 -1471.4609 -2032.8008 561.3399 291.82 -367.82 4118 -1471.0849 -2031.1788 560.0939 291.17 -894.43 4119 -1476.1308 -2021.4585 545.3277 283.49 -1276.23 4120 -1475.6783 -2031.4239 555.7456 288.91 -1329.57 4121 -1477.2743 -2023.0846 545.8103 283.74 -720.14 4122 -1477.6585 -2036.3559 558.6974 290.44 -506.68 4123 -1473.2307 -2028.3425 555.1118 288.58 -1085.00 4124 -1472.1770 -2033.8000 561.6230 291.96 -1406.34 4125 -1472.1327 -2032.7947 560.6619 291.46 -1104.78 4126 -1473.8143 -2032.9906 559.1763 290.69 -670.35 4127 -1475.0732 -2028.6036 553.5304 287.76 -1051.75 4128 -1477.4611 -2023.7826 546.3215 284.01 -1150.81 4129 -1475.0675 -2019.7796 544.7122 283.17 -1032.00 4130 -1477.2154 -2006.2996 529.0842 275.05 -581.20 4131 -1476.6681 -2014.2265 537.5585 279.45 -709.91 4132 -1476.8022 -2005.6233 528.8211 274.91 -1153.38 4133 -1478.9418 -2016.3260 537.3842 279.36 -1179.06 4134 -1477.6585 -2013.1409 535.4824 278.37 -741.43 4135 -1478.3258 -2012.5093 534.1835 277.70 -398.73 4136 -1480.4184 -2020.8835 540.4651 280.96 -1122.08 4137 -1484.8838 -2022.6249 537.7410 279.55 -1378.72 4138 -1486.0203 -2039.5431 553.5228 287.75 -1252.14 4139 -1482.6835 -2032.7403 550.0569 285.95 -1145.96 4140 -1481.0427 -2032.4475 551.4049 286.65 -1226.94 4141 -1479.6758 -2033.0195 553.3437 287.66 -1592.82 4142 -1479.3158 -2033.4488 554.1330 288.07 -1498.21 4143 -1478.9413 -2041.1665 562.2251 292.28 -1394.56 4144 -1480.2761 -2026.1697 545.8936 283.79 -1392.70 4145 -1482.1817 -2024.6099 542.4282 281.98 -1613.19 4146 -1480.0028 -2018.6551 538.6523 280.02 -1296.97 4147 -1479.3712 -2031.4897 552.1185 287.02 -618.57 4148 -1481.8698 -2032.7170 550.8473 286.36 -1211.01 4149 -1479.8721 -2027.3340 547.4619 284.60 -1755.87 4150 -1478.5170 -2030.8727 552.3557 287.14 -1880.52 Instantaneous Values for Frame Saved at 4150 Dynamics Steps Current Time 8.3000 Picosecond Current Potential -2030.8727 Kcal/mole Current Kinetic 552.3557 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 83 Coordinate File cationc.arc 4151 -1477.1022 -2020.3973 543.2951 282.43 -1012.68 4152 -1480.0107 -2041.0136 561.0030 291.64 -887.40 4153 -1482.1160 -2029.9269 547.8109 284.78 -1590.60 4154 -1478.2115 -2037.3209 559.1094 290.66 -2129.88 4155 -1473.9265 -2025.8391 551.9126 286.91 -1956.56 4156 -1469.9164 -2025.8803 555.9639 289.02 -589.56 4157 -1472.9488 -2035.2642 562.3155 292.32 -762.40 4158 -1473.7470 -2022.2602 548.5133 285.15 -1591.01 4159 -1473.7494 -2029.9005 556.1510 289.12 -2474.71 4160 -1474.6814 -2003.8292 529.1478 275.08 -1631.21 4161 -1473.9209 -2018.7104 544.7895 283.21 -241.85 4162 -1475.6366 -2008.9911 533.3545 277.27 -359.50 4163 -1474.7751 -2014.0533 539.2782 280.35 -1256.25 4164 -1472.3089 -2023.0667 550.7577 286.31 -2651.32 4165 -1469.7218 -2004.0068 534.2850 277.75 -1525.68 4166 -1475.1715 -2033.8734 558.7020 290.44 -280.67 4167 -1473.6010 -2022.8089 549.2079 285.51 -641.93 4168 -1477.1329 -2042.1529 565.0200 293.73 -2291.56 4169 -1476.9450 -2038.2139 561.2689 291.78 -3247.41 4170 -1477.4788 -2027.3090 549.8302 285.83 -1484.69 4171 -1481.5823 -2038.8510 557.2687 289.70 -492.16 4172 -1484.9905 -2032.5830 547.5926 284.67 -976.74 4173 -1487.4670 -2053.5909 566.1239 294.30 -2957.35 4174 -1485.8713 -2031.5678 545.6965 283.68 -3271.91 4175 -1483.5158 -2032.6168 549.1010 285.45 -1198.20 4176 -1482.3893 -2024.4485 542.0592 281.79 -345.74 4177 -1480.3734 -2027.2095 546.8361 284.28 -1198.81 4178 -1483.0741 -2038.0324 554.9583 288.50 -3173.85 4179 -1482.2123 -2011.8707 529.6585 275.35 -2684.45 4180 -1486.2120 -2021.3064 535.0943 278.17 -686.05 4181 -1482.7216 -2012.8948 530.1732 275.61 -34.74 4182 -1483.0945 -2027.0526 543.9582 282.78 -1407.07 4183 -1482.0801 -2033.3146 551.2346 286.56 -3261.13 4184 -1480.8722 -2013.1958 532.3236 276.73 -2435.39 4185 -1482.8669 -2012.9908 530.1239 275.59 -459.81 4186 -1482.4925 -2013.8493 531.3568 276.23 -41.31 4187 -1479.6608 -2023.4178 543.7570 282.67 -2018.05 4188 -1481.4757 -2016.8898 535.4141 278.34 -3353.12 4189 -1477.3633 -2015.3147 537.9514 279.66 -1973.25 4190 -1476.0585 -2014.0917 538.0333 279.70 -350.14 4191 -1478.7389 -2035.9721 557.2332 289.68 -437.52 4192 -1481.7510 -2054.8206 573.0696 297.91 -2447.38 4193 -1481.1504 -2055.5659 574.4155 298.61 -3495.40 4194 -1483.7984 -2060.4502 576.6517 299.78 -2433.77 4195 -1487.6420 -2057.2388 569.5968 296.11 -837.40 4196 -1489.8956 -2066.8247 576.9291 299.92 -1414.72 4197 -1488.9771 -2058.3685 569.3914 296.00 -3095.13 4198 -1491.7544 -2046.0380 554.2836 288.15 -3471.23 4199 -1488.3686 -2021.6511 533.2825 277.23 -1855.03 4200 -1482.7845 -2024.5412 541.7568 281.63 -246.00 Average Values for the Last 100 Out of 4200 Dynamics Steps Simulation Time 8.4000 Picosecond Total Energy -1478.1153 Kcal/mole (+/- 5.0668) Potential Energy -2028.8284 Kcal/mole (+/- 12.1584) Kinetic Energy 550.7131 Kcal/mole (+/- 11.7167) Temperature 286.29 Kelvin (+/- 6.09) Pressure -1175.07 Atmosphere (+/- 1020.46) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4200 Dynamics Steps Current Time 8.4000 Picosecond Current Potential -2024.5412 Kcal/mole Current Kinetic 541.7568 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 84 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 4201 -1482.5574 -2015.7055 533.1482 277.16 -920.26 4202 -1478.7062 -2011.1678 532.4615 276.80 -2436.27 4203 -1478.0700 -2009.7508 531.6808 276.40 -2741.44 4204 -1472.0611 -2004.4695 532.4084 276.78 -940.54 4205 -1466.4610 -2023.1010 556.6400 289.37 118.46 4206 -1467.7784 -2031.6487 563.8704 293.13 -1092.09 4207 -1465.0132 -2036.1225 571.1093 296.89 -2982.38 4208 -1461.4589 -2033.6002 572.1413 297.43 -2590.83 4209 -1460.9996 -2035.5174 574.5178 298.67 -593.03 4210 -1463.5224 -2028.1726 564.6502 293.54 175.54 4211 -1460.1557 -2031.3267 571.1710 296.93 -1231.80 4212 -1460.3197 -2018.8602 558.5405 290.36 -2728.89 4213 -1458.7589 -2023.2482 564.4893 293.45 -1750.91 4214 -1455.3905 -2026.4594 571.0689 296.87 354.77 4215 -1456.2055 -2018.7272 562.5217 292.43 449.33 4216 -1453.0067 -2014.0016 560.9950 291.64 -1862.27 4217 -1455.0686 -2007.9906 552.9221 287.44 -2701.06 4218 -1458.9343 -2022.1786 563.2443 292.81 -1270.59 4219 -1455.3036 -2012.4224 557.1188 289.62 537.27 4220 -1458.7079 -2015.7924 557.0846 289.60 -24.70 4221 -1459.5777 -2009.9996 550.4219 286.14 -2539.56 4222 -1458.7770 -2015.4639 556.6869 289.40 -2847.88 4223 -1458.4222 -2031.7541 573.3318 298.05 -948.08 4224 -1459.2836 -2024.6953 565.4117 293.93 604.63 4225 -1462.8143 -2036.2489 573.4345 298.10 -1050.32 4226 -1464.3068 -2029.1022 564.7954 293.61 -3298.44 4227 -1467.0191 -2049.8817 582.8625 303.00 -2781.45 4228 -1463.9774 -2053.0083 589.0309 306.21 -829.56 4229 -1469.3808 -2040.4319 571.0511 296.86 126.02 4230 -1468.3908 -2040.1355 571.7447 297.22 -1726.50 4231 -1465.5622 -2021.4466 555.8844 288.98 -3116.86 4232 -1463.4048 -2035.9846 572.5797 297.66 -2018.52 4233 -1462.8018 -2018.9042 556.1024 289.09 278.38 4234 -1462.1208 -2013.3770 551.2562 286.57 584.99 4235 -1466.8706 -2001.3954 534.5248 277.88 -1924.34 4236 -1465.3950 -1997.1255 531.7305 276.42 -2528.24 4237 -1468.8537 -2011.5019 542.6482 282.10 -528.68 4238 -1465.5672 -2007.4482 541.8810 281.70 1806.45 4239 -1467.7333 -2003.0247 535.2914 278.27 857.41 4240 -1467.0050 -1994.0335 527.0285 273.98 -1842.85 4241 -1466.5240 -2007.4032 540.8792 281.18 -1839.80 4242 -1462.9981 -2017.0893 554.0913 288.05 953.59 4243 -1462.8473 -2019.9329 557.0856 289.60 2257.38 4244 -1461.1396 -2019.0952 557.9556 290.06 -343.86 4245 -1464.1690 -2011.8290 547.6600 284.70 -2997.49 4246 -1462.7459 -2019.8974 557.1515 289.64 -1736.25 4247 -1464.1833 -2033.7248 569.5415 296.08 1344.62 4248 -1466.4897 -2032.5391 566.0493 294.26 1453.45 4249 -1466.9279 -2014.6883 547.7603 284.76 -1649.81 4250 -1464.3068 -2011.8169 547.5101 284.63 -3449.85 Instantaneous Values for Frame Saved at 4250 Dynamics Steps Current Time 8.5000 Picosecond Current Potential -2011.8169 Kcal/mole Current Kinetic 547.5101 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 85 Coordinate File cationc.arc 4251 -1463.4890 -2014.8591 551.3701 286.63 -1078.69 4252 -1462.0442 -2022.8960 560.8518 291.56 2025.77 4253 -1462.9987 -2008.0786 545.0799 283.36 1058.99 4254 -1467.0285 -1997.9653 530.9368 276.01 -2386.21 4255 -1464.0708 -2009.9702 545.8994 283.79 -3237.95 4256 -1466.7773 -2014.1239 547.3466 284.54 29.97 4257 -1468.7103 -2034.0066 565.2964 293.87 2163.19 4258 -1472.5981 -2019.5810 546.9829 284.35 -203.12 4259 -1475.8499 -2014.7388 538.8889 280.14 -3587.07 4260 -1475.6448 -2024.0732 548.4285 285.10 -3245.13 4261 -1473.4595 -2034.3138 560.8543 291.56 629.15 4262 -1474.3154 -2036.1500 561.8346 292.07 1531.22 4263 -1474.6384 -2010.6354 535.9970 278.64 -1614.98 4264 -1477.2544 -2014.6699 537.4154 279.38 -4117.95 4265 -1476.5965 -2017.3540 540.7574 281.12 -2092.05 4266 -1474.5955 -2030.6550 556.0595 289.07 1579.39 4267 -1477.8442 -2034.6943 556.8501 289.48 869.62 4268 -1476.9579 -2015.8006 538.8427 280.12 -2852.99 4269 -1470.2642 -2021.4741 551.2099 286.55 -4177.40 4270 -1468.0199 -2026.9667 558.9468 290.57 -843.90 4271 -1466.3320 -2040.7192 574.3872 298.60 2040.20 4272 -1463.9928 -2022.3330 558.3401 290.26 -220.10 4273 -1461.4369 -2002.3897 540.9529 281.22 -3751.12 4274 -1465.2935 -2006.1037 540.8102 281.14 -3344.08 4275 -1463.6688 -2013.5935 549.9248 285.88 937.51 4276 -1463.0711 -2027.9894 564.9182 293.68 2381.25 4277 -1466.4878 -2014.3530 547.8652 284.81 -1368.00 4278 -1466.5647 -2011.8811 545.3164 283.49 -4436.83 4279 -1469.4131 -2017.5721 548.1590 284.96 -2146.11 4280 -1469.3960 -2026.2528 556.8568 289.48 2304.05 4281 -1471.4489 -2034.1208 562.6720 292.51 1646.61 4282 -1467.3372 -2012.9208 545.5836 283.62 -3076.06 4283 -1464.3110 -2009.5671 545.2561 283.45 -4626.19 4284 -1464.7047 -2016.3074 551.6027 286.75 -354.56 4285 -1468.0664 -2018.5565 550.4902 286.17 3416.20 4286 -1469.7178 -2022.8566 553.1388 287.55 419.23 4287 -1469.1522 -2009.0474 539.8951 280.67 -4614.34 4288 -1468.0465 -2013.5797 545.5332 283.60 -3913.36 4289 -1468.9687 -2016.0780 547.1094 284.42 1805.63 4290 -1472.1516 -2033.1448 560.9932 291.64 3797.52 4291 -1473.5966 -2022.3266 548.7300 285.26 -1481.94 4292 -1474.0282 -2021.0763 547.0480 284.39 -5590.53 4293 -1469.9065 -2030.1423 560.2358 291.24 -2317.17 4294 -1463.1653 -2031.1597 567.9945 295.27 3628.26 4295 -1470.6727 -2042.0678 571.3951 297.04 2731.38 4296 -1471.9511 -2028.0023 556.0512 289.07 -3483.90 4297 -1473.3979 -2029.0890 555.6912 288.88 -5495.54 4298 -1472.2531 -2030.1099 557.8567 290.00 8.07 4299 -1470.0262 -2032.7152 562.6890 292.52 4800.11 4300 -1471.4085 -2031.2380 559.8294 291.03 1368.16 Average Values for the Last 100 Out of 4300 Dynamics Steps Simulation Time 8.6000 Picosecond Total Energy -1466.7120 Kcal/mole (+/- 5.8222) Potential Energy -2021.1354 Kcal/mole (+/- 11.5446) Kinetic Energy 554.4234 Kcal/mole (+/- 12.5818) Temperature 288.22 Kelvin (+/- 6.54) Pressure -924.49 Atmosphere (+/- 2200.30) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4300 Dynamics Steps Current Time 8.6000 Picosecond Current Potential -2031.2380 Kcal/mole Current Kinetic 559.8294 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 86 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 4301 -1468.6470 -2025.5471 556.9001 289.51 -4860.04 4302 -1460.6105 -2018.6676 558.0572 290.11 -4448.92 4303 -1457.9456 -2019.3893 561.4438 291.87 2153.08 4304 -1455.3758 -2018.1216 562.7458 292.55 4879.47 4305 -1460.0709 -2016.4662 556.3953 289.24 -443.04 4306 -1462.6485 -2023.0112 560.3626 291.31 -5752.57 4307 -1455.7757 -2018.6844 562.9087 292.63 -2925.52 4308 -1454.7181 -2026.7384 572.0203 297.37 3651.29 4309 -1458.0290 -2027.1966 569.1676 295.88 4307.10 4310 -1464.3092 -2031.3918 567.0826 294.80 -2129.91 4311 -1466.4336 -2026.1192 559.6856 290.96 -6076.30 4312 -1467.7800 -2033.8535 566.0735 294.28 -1559.55 4313 -1468.0687 -2021.4876 553.4190 287.70 4282.41 4314 -1468.6340 -2018.5945 549.9605 285.90 3246.19 4315 -1470.0742 -2024.4479 554.3737 288.19 -3399.66 4316 -1467.7129 -2009.5484 541.8355 281.68 -5052.41 4317 -1464.9058 -2027.5760 562.6702 292.51 279.58 4318 -1467.7847 -2007.3480 539.5633 280.49 4802.91 4319 -1470.7306 -2018.2355 547.5050 284.62 1782.52 4320 -1471.9580 -2014.9199 542.9620 282.26 -4477.58 4321 -1471.3246 -2012.0832 540.7586 281.12 -4142.44 4322 -1469.4405 -2022.7733 553.3327 287.65 1171.99 4323 -1465.8550 -2006.7211 540.8661 281.17 4003.92 4324 -1469.1391 -2027.8578 558.7187 290.45 -521.64 4325 -1473.0474 -2012.3753 539.3279 280.37 -5462.35 4326 -1470.5420 -2033.8089 563.2669 292.82 -3785.46 4327 -1469.4818 -2032.0670 562.5852 292.46 1209.38 4328 -1468.7173 -2038.6477 569.9304 296.28 2528.51 4329 -1471.8046 -2047.2036 575.3990 299.12 -3006.85 4330 -1471.3741 -2024.2463 552.8722 287.41 -6260.67 4331 -1467.9513 -2047.9380 579.9867 301.51 -3233.14 4332 -1467.8697 -2017.7991 549.9294 285.88 2081.83 4333 -1467.9788 -2034.8390 566.8602 294.69 1773.94 4334 -1470.5396 -2020.3237 549.7841 285.81 -4071.14 4335 -1469.4920 -2017.5660 548.0741 284.92 -5956.44 4336 -1465.3498 -2024.0748 558.7250 290.46 -1941.16 4337 -1465.7508 -2012.0392 546.2883 283.99 3084.25 4338 -1466.2277 -2041.2913 575.0636 298.95 776.72 4339 -1467.0266 -2017.4235 550.3969 286.13 -4853.42 4340 -1470.2747 -2036.4668 566.1921 294.34 -5544.28 4341 -1465.2075 -2033.4940 568.2865 295.43 -657.53 4342 -1464.2089 -2035.9688 571.7599 297.23 3380.32 4343 -1471.0119 -2048.6745 577.6625 300.30 -324.65 4344 -1475.1604 -2023.5781 548.4177 285.10 -5410.32 4345 -1472.9523 -2035.3806 562.4282 292.38 -5001.47 4346 -1468.2186 -2011.0454 542.8269 282.19 645.58 4347 -1464.1718 -2025.2120 561.0402 291.66 3691.64 4348 -1468.7822 -2022.9399 554.1577 288.08 -984.60 4349 -1466.7342 -2005.2949 538.5607 279.97 -5563.57 4350 -1468.9823 -2016.7315 547.7493 284.75 -3966.63 Instantaneous Values for Frame Saved at 4350 Dynamics Steps Current Time 8.7000 Picosecond Current Potential -2016.7315 Kcal/mole Current Kinetic 547.7493 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 87 Coordinate File cationc.arc 4351 -1469.9061 -2006.5346 536.6284 278.97 2257.34 4352 -1471.7512 -2027.5111 555.7599 288.91 3746.01 4353 -1476.4496 -2021.8338 545.3842 283.52 -1635.34 4354 -1475.5533 -2034.5188 558.9655 290.58 -5695.65 4355 -1478.7151 -2035.9577 557.2426 289.69 -2967.20 4356 -1475.7036 -2033.0564 557.3527 289.74 3003.92 4357 -1475.4120 -2041.0812 565.6692 294.07 2715.34 4358 -1477.3613 -2033.4386 556.0773 289.08 -3096.87 4359 -1478.7259 -2040.7701 562.0441 292.18 -6003.29 4360 -1471.2333 -2026.7574 555.5241 288.79 -1506.09 4361 -1472.3355 -2029.6186 557.2831 289.71 3693.77 4362 -1473.0009 -2031.2708 558.2698 290.22 1705.01 4363 -1477.4731 -2029.4817 552.0086 286.96 -3956.40 4364 -1475.2714 -2046.1266 570.8552 296.76 -5036.29 4365 -1472.3312 -2035.2824 562.9512 292.65 152.95 4366 -1468.5414 -2039.1934 570.6521 296.66 3774.61 4367 -1472.5436 -2022.9631 550.4195 286.14 719.68 4368 -1475.5223 -2028.9025 553.3803 287.68 -3936.75 4369 -1473.3136 -2031.1919 557.8783 290.02 -3728.87 4370 -1468.6008 -2012.8547 544.2540 282.93 1608.64 4371 -1466.6555 -2018.9360 552.2806 287.11 3700.09 4372 -1469.6684 -2001.4733 531.8049 276.46 307.28 4373 -1469.5681 -2025.7275 556.1594 289.12 -3654.55 4374 -1468.9444 -2019.2529 550.3085 286.08 -2403.41 4375 -1469.3024 -2029.7540 560.4516 291.35 2362.31 4376 -1472.8261 -2023.2404 550.4144 286.14 2589.74 4377 -1472.9897 -2012.6875 539.6978 280.56 -1246.07 4378 -1477.3807 -2042.9110 565.5303 293.99 -4483.76 4379 -1475.9690 -2026.2623 550.2933 286.07 -1724.26 4380 -1474.1596 -2043.8638 569.7042 296.16 2400.62 4381 -1474.5380 -2016.1431 541.6051 281.56 1497.80 4382 -1479.2342 -2021.0092 541.7750 281.64 -2401.88 4383 -1478.8797 -2040.3490 561.4693 291.88 -4111.89 4384 -1477.4534 -2032.3080 554.8546 288.44 -471.03 4385 -1477.0063 -2048.3411 571.3349 297.01 2103.99 4386 -1476.9730 -2025.6060 548.6330 285.21 249.25 4387 -1475.5392 -2037.3841 561.8449 292.08 -3175.36 4388 -1475.2801 -2039.2859 564.0059 293.20 -3189.43 4389 -1468.6715 -2046.3663 577.6949 300.32 783.91 4390 -1469.2097 -2049.1698 579.9601 301.50 1961.59 4391 -1469.5976 -2020.7213 551.1237 286.50 -309.08 4392 -1468.5167 -2038.6986 570.1820 296.41 -2811.14 4393 -1457.1503 -2028.1127 570.9625 296.82 -1545.49 4394 -1457.5870 -2033.9880 576.4009 299.64 1851.85 4395 -1457.9547 -2022.6919 564.7372 293.58 2127.16 4396 -1459.6619 -2001.8843 542.2224 281.88 -222.52 4397 -1457.8003 -2019.3006 561.5002 291.90 -1962.80 4398 -1459.0082 -2016.9782 557.9701 290.06 82.29 4399 -1458.5112 -2034.6797 576.1685 299.52 2635.09 4400 -1462.2518 -2027.6738 565.4220 293.94 1965.49 Average Values for the Last 100 Out of 4400 Dynamics Steps Simulation Time 8.8000 Picosecond Total Energy -1469.0486 Kcal/mole (+/- 5.9286) Potential Energy -2026.6636 Kcal/mole (+/- 11.0967) Kinetic Energy 557.6149 Kcal/mole (+/- 10.8957) Temperature 289.88 Kelvin (+/- 5.66) Pressure -793.60 Atmosphere (+/- 3216.74) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4400 Dynamics Steps Current Time 8.8000 Picosecond Current Potential -2027.6738 Kcal/mole Current Kinetic 565.4220 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 88 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 4401 -1462.9278 -2034.1311 571.2033 296.94 -360.90 4402 -1459.1458 -2044.8195 585.6737 304.47 -1270.07 4403 -1454.8190 -2046.0068 591.1878 307.33 966.43 4404 -1456.5809 -2048.8152 592.2343 307.88 2625.90 4405 -1454.9028 -2030.5062 575.6034 299.23 1727.23 4406 -1452.8097 -2029.4071 576.5974 299.75 -36.36 4407 -1452.1603 -2039.3342 587.1739 305.25 -75.01 4408 -1448.9604 -2040.5684 591.6080 307.55 1846.92 4409 -1447.6061 -2035.6783 588.0722 305.71 2705.25 4410 -1440.1851 -2025.5880 585.4028 304.32 1686.03 4411 -1439.6332 -2034.1984 594.5652 309.09 656.91 4412 -1438.2309 -2047.7960 609.5650 316.89 783.77 4413 -1436.8617 -2041.3651 604.5034 314.25 2068.21 4414 -1437.2458 -2042.7066 605.4608 314.75 2594.08 4415 -1436.9288 -2026.0291 589.1003 306.25 1884.27 4416 -1438.5554 -2035.0647 596.5093 310.10 1012.27 4417 -1432.3582 -2031.7826 599.4244 311.61 1072.25 4418 -1430.0727 -2026.5554 596.4827 310.08 2307.50 4419 -1434.5232 -2019.8286 585.3054 304.27 2660.61 4420 -1433.1623 -2007.7329 574.5706 298.69 2238.85 4421 -1431.1669 -2020.1979 589.0310 306.21 1418.49 4422 -1432.7946 -2013.9255 581.1309 302.10 1748.10 4423 -1430.8489 -2019.0130 588.1641 305.76 2721.27 4424 -1430.5672 -2011.9424 581.3751 302.23 2863.55 4425 -1432.4719 -2021.5021 589.0302 306.21 2261.58 4426 -1437.3623 -2026.5054 589.1431 306.27 1524.63 4427 -1437.3714 -2021.9300 584.5586 303.89 1985.09 4428 -1440.2958 -2026.7437 586.4479 304.87 2408.63 4429 -1437.5967 -2018.3002 580.7035 301.88 2561.36 4430 -1442.6291 -2024.9332 582.3042 302.71 2017.72 4431 -1443.4011 -2019.7648 576.3638 299.63 1516.29 4432 -1442.0808 -2017.2161 575.1353 298.99 1608.55 4433 -1439.3362 -2015.0439 575.7077 299.28 2026.72 4434 -1433.5898 -2019.3133 585.7234 304.49 2339.75 4435 -1438.7737 -2019.0949 580.3212 301.68 1917.97 4436 -1439.9415 -2019.5342 579.5927 301.30 1476.12 4437 -1436.2497 -2026.3158 590.0660 306.75 1658.82 4438 -1438.6646 -2032.3803 593.7157 308.65 2120.92 4439 -1438.8524 -2037.1992 598.3468 311.05 2172.03 4440 -1438.4268 -2028.6622 590.2355 306.84 1584.00 4441 -1438.7785 -2016.2411 577.4627 300.20 1281.75 4442 -1441.5898 -2020.8768 579.2870 301.15 2005.91 4443 -1441.0786 -2019.0264 577.9477 300.45 2929.72 4444 -1445.7054 -2010.0555 564.3501 293.38 2686.05 4445 -1447.6418 -2004.4205 556.7787 289.44 1642.86 4446 -1446.8401 -2007.2458 560.4057 291.33 1603.61 4447 -1448.5992 -2018.2146 569.6154 296.12 2696.82 4448 -1447.4928 -2021.6616 574.1688 298.48 3359.22 4449 -1447.8472 -2018.9772 571.1300 296.90 2189.84 4450 -1445.4149 -2010.9050 565.4901 293.97 888.83 Instantaneous Values for Frame Saved at 4450 Dynamics Steps Current Time 8.9000 Picosecond Current Potential -2010.9050 Kcal/mole Current Kinetic 565.4901 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 89 Coordinate File cationc.arc 4451 -1444.0614 -2019.4138 575.3524 299.10 1748.18 4452 -1445.0318 -2033.1122 588.0804 305.72 3347.23 4453 -1441.0319 -2034.1048 593.0729 308.31 3223.96 4454 -1439.0397 -2020.7790 581.7392 302.42 1032.47 4455 -1435.0432 -2015.3294 580.2862 301.66 379.25 4456 -1430.5009 -2036.6822 606.1813 315.13 2371.91 4457 -1429.6154 -2036.0977 606.4823 315.28 3984.17 4458 -1431.5737 -2025.7534 594.1796 308.89 2068.21 4459 -1427.8993 -2003.3209 575.4216 299.14 -353.53 4460 -1424.3808 -2004.3179 579.9372 301.48 747.82 4461 -1425.1163 -2009.0764 583.9601 303.57 4096.96 4462 -1423.2638 -2019.4909 596.2271 309.95 4491.10 4463 -1425.3381 -2000.9475 575.6094 299.23 804.85 4464 -1422.0349 -1989.2338 567.1990 294.86 -908.22 4465 -1419.5913 -2006.7099 587.1186 305.22 1902.40 4466 -1418.3203 -2021.7140 603.3937 313.68 5119.13 4467 -1418.4744 -2026.6409 608.1666 316.16 3241.66 4468 -1416.6174 -1998.3504 581.7330 302.42 -1084.02 4469 -1416.3890 -1995.3608 578.9718 300.98 -1183.34 4470 -1416.4920 -2001.3787 584.8867 304.06 3502.15 4471 -1417.2125 -2014.5055 597.2930 310.51 5858.37 4472 -1420.6653 -2006.8451 586.1798 304.73 1779.43 4473 -1418.3017 -1991.9868 573.6851 298.23 -2066.94 4474 -1418.0916 -1993.4783 575.3867 299.12 124.45 4475 -1416.1823 -2004.0058 587.8234 305.58 5303.14 4476 -1418.4958 -2024.6521 606.1563 315.11 5122.37 4477 -1419.4086 -2005.9612 586.5526 304.92 -243.61 4478 -1422.7902 -2003.4076 580.6174 301.84 -2868.57 4479 -1421.8663 -2000.9820 579.1157 301.06 1341.02 4480 -1417.6086 -2014.5337 596.9250 310.31 6267.33 4481 -1418.4536 -2015.8767 597.4231 310.57 3971.95 4482 -1417.8924 -2003.2108 585.3184 304.28 -1706.19 4483 -1418.5938 -1994.8778 576.2840 299.58 -2469.31 4484 -1415.2315 -1994.3152 579.0837 301.04 3086.80 4485 -1420.3936 -2014.5748 594.1812 308.89 6431.37 4486 -1427.1072 -2015.7597 588.6525 306.01 2317.54 4487 -1427.6376 -2004.5723 576.9347 299.92 -3111.03 4488 -1425.3072 -2006.1027 580.7954 301.93 -1930.11 4489 -1425.9811 -2009.4986 583.5175 303.34 4006.48 4490 -1426.2605 -2022.5776 596.3171 310.00 5777.91 4491 -1428.8667 -2029.7364 600.8697 312.37 389.73 4492 -1433.3361 -2018.1399 584.8037 304.01 -4009.13 4493 -1435.6708 -2021.8462 586.1754 304.73 -1358.34 4494 -1434.4822 -2015.3300 580.8478 301.96 4337.34 4495 -1434.3196 -2030.8474 596.5278 310.11 4470.91 4496 -1436.9595 -2027.5980 590.6386 307.05 -1538.90 4497 -1434.0936 -2020.5782 586.4845 304.89 -4476.58 4498 -1434.8782 -2024.2037 589.3255 306.36 -396.13 4499 -1431.0273 -2016.8014 585.7740 304.52 5116.54 4500 -1433.0650 -2034.0871 601.0221 312.44 3364.27 Average Values for the Last 100 Out of 4500 Dynamics Steps Simulation Time 9.0000 Picosecond Total Energy -1433.8108 Kcal/mole (+/- 11.0900) Potential Energy -2019.5376 Kcal/mole (+/- 13.2870) Kinetic Energy 585.7269 Kcal/mole (+/- 10.6075) Temperature 304.49 Kelvin (+/- 5.51) Pressure 1697.35 Atmosphere (+/- 2143.94) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4500 Dynamics Steps Current Time 9.0000 Picosecond Current Potential -2034.0871 Kcal/mole Current Kinetic 601.0221 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 90 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 4501 -1440.0241 -2020.3847 580.3606 301.70 -2763.44 4502 -1441.2961 -2025.6898 584.3937 303.80 -4044.98 4503 -1437.3476 -2009.2997 571.9522 297.33 1260.96 4504 -1439.1906 -2009.1321 569.9415 296.29 5577.78 4505 -1444.0080 -2016.8267 572.8187 297.78 1939.43 4506 -1446.6100 -2007.9655 561.3555 291.82 -3566.64 4507 -1450.5052 -2023.9551 573.4500 298.11 -3209.07 4508 -1451.6283 -2018.9813 567.3530 294.94 2388.42 4509 -1449.9647 -2028.3932 578.4285 300.70 4662.51 4510 -1449.8490 -2032.6567 582.8077 302.98 -49.91 4511 -1447.8916 -2041.4361 593.5445 308.56 -4392.87 4512 -1444.3201 -2047.8000 603.4799 313.72 -2466.85 4513 -1440.4705 -2027.4583 586.9879 305.15 2896.81 4514 -1442.7528 -2033.7382 590.9854 307.23 3331.63 4515 -1441.9411 -2022.7762 580.8351 301.95 -1370.56 4516 -1447.0154 -2034.1114 587.0959 305.20 -3962.14 4517 -1441.7300 -2029.8824 588.1524 305.75 -1005.03 4518 -1439.7814 -2016.4352 576.6537 299.78 3237.08 4519 -1443.4150 -2024.3623 580.9473 302.01 1860.44 4520 -1446.2592 -2009.2808 563.0216 292.69 -2152.71 4521 -1450.3876 -2028.4363 578.0486 300.50 -3137.86 4522 -1450.1101 -2009.3228 559.2127 290.71 243.60 4523 -1453.3879 -2011.8291 558.4412 290.31 3145.66 4524 -1462.2987 -2010.7150 548.4163 285.10 877.69 4525 -1464.6426 -2015.0265 550.3839 286.12 -1934.37 4526 -1465.5113 -2036.3371 570.8258 296.75 -1767.26 4527 -1460.1939 -2015.9045 555.7106 288.89 1450.88 4528 -1458.3057 -2035.4268 577.1211 300.02 2441.66 4529 -1455.0011 -2020.9139 565.9128 294.19 72.31 4530 -1456.9933 -2034.7895 577.7961 300.37 -1887.37 4531 -1453.6287 -2041.0716 587.4429 305.39 -1212.96 4532 -1452.7629 -2023.3867 570.6238 296.64 1381.23 4533 -1452.3673 -2025.5322 573.1648 297.96 1196.63 4534 -1452.9992 -2001.7928 548.7936 285.29 -531.99 4535 -1456.3447 -2013.4975 557.1528 289.64 -1357.18 4536 -1457.1973 -1999.5096 542.3123 281.92 -178.87 4537 -1453.1713 -2003.1342 549.9630 285.90 1574.26 4538 -1451.7157 -1991.6026 539.8869 280.66 960.28 4539 -1452.6288 -1984.9650 532.3362 276.74 -239.29 4540 -1450.9340 -1995.7513 544.8173 283.23 -817.74 4541 -1451.3751 -1989.9145 538.5394 279.96 390.28 4542 -1450.6405 -2012.2585 561.6180 291.96 1394.37 4543 -1447.0070 -2000.3973 553.3903 287.68 1144.01 4544 -1451.4561 -2012.4126 560.9565 291.62 17.62 4545 -1451.7510 -2020.0627 568.3117 295.44 -734.37 4546 -1449.8309 -2026.8427 577.0118 299.96 442.27 4547 -1452.5340 -2033.8677 581.3337 302.21 1365.76 4548 -1447.2689 -2020.9610 573.6921 298.24 912.98 4549 -1444.9066 -2018.8622 573.9557 298.37 -478.52 4550 -1440.0259 -2013.2161 573.1902 297.98 -474.70 Instantaneous Values for Frame Saved at 4550 Dynamics Steps Current Time 9.1000 Picosecond Current Potential -2013.2161 Kcal/mole Current Kinetic 573.1902 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 91 Coordinate File cationc.arc 4551 -1441.1217 -2018.2720 577.1503 300.03 930.76 4552 -1440.8013 -2015.9253 575.1240 298.98 1550.20 4553 -1445.9031 -2010.5999 564.6967 293.56 635.22 4554 -1444.6328 -2008.2587 563.6260 293.00 -673.17 4555 -1444.0810 -2003.9056 559.8246 291.03 -218.51 4556 -1442.1854 -2015.8115 573.6261 298.20 1189.09 4557 -1439.7196 -2007.3497 567.6301 295.09 1214.29 4558 -1438.1171 -1996.7904 558.6733 290.43 -117.72 4559 -1439.8147 -1991.0363 551.2216 286.56 -944.15 4560 -1438.3102 -1989.9872 551.6770 286.79 96.93 4561 -1435.3003 -2007.1947 571.8944 297.30 1266.50 4562 -1435.9799 -2008.4494 572.4694 297.60 1059.00 4563 -1437.5401 -2013.4016 575.8614 299.36 -227.44 4564 -1439.4011 -2017.4188 578.0177 300.49 -1139.33 4565 -1437.7788 -2021.1524 583.3736 303.27 -16.85 4566 -1438.6651 -2034.0117 595.3466 309.49 1254.99 4567 -1440.7627 -2028.5846 587.8219 305.58 1098.11 4568 -1445.0160 -2026.7659 581.7500 302.43 -470.59 4569 -1443.1085 -2014.5170 571.4084 297.05 -1331.62 4570 -1439.9971 -2014.9291 574.9320 298.88 41.19 4571 -1441.0629 -2024.9967 583.9338 303.56 1673.67 4572 -1439.8601 -2022.6233 582.7632 302.95 1537.93 4573 -1441.2676 -2026.6256 585.3581 304.30 -565.53 4574 -1438.3127 -2023.2923 584.9796 304.10 -1515.72 4575 -1439.3092 -2024.6231 585.3139 304.28 328.11 4576 -1438.9763 -2027.9099 588.9336 306.16 2023.56 4577 -1439.9910 -2024.4301 584.4392 303.82 1040.09 4578 -1439.4932 -2028.0807 588.5876 305.98 -1470.53 4579 -1441.7432 -2021.0421 579.2989 301.15 -1912.38 4580 -1439.9647 -2024.5379 584.5732 303.89 423.02 4581 -1438.8238 -2030.0511 591.2273 307.35 1808.36 4582 -1442.8085 -2033.5261 590.7177 307.09 131.65 4583 -1438.3354 -2043.1767 604.8414 314.43 -2341.98 4584 -1438.4518 -2038.0430 599.5912 311.70 -1998.02 4585 -1435.9783 -2035.5257 599.5473 311.68 541.11 4586 -1435.0659 -2030.3253 595.2594 309.45 1355.74 4587 -1441.0000 -2021.8302 580.8302 301.95 -387.93 4588 -1439.0008 -2024.4366 585.4358 304.34 -2240.55 4589 -1434.7502 -2011.7499 576.9997 299.96 -1272.52 4590 -1428.7125 -2009.6175 580.9051 301.99 1216.23 4591 -1428.2767 -2005.4273 577.1506 300.03 1483.38 4592 -1430.5991 -2003.3187 572.7196 297.73 -601.32 4593 -1423.4124 -2009.4047 585.9923 304.63 -2131.20 4594 -1419.3148 -2001.2963 581.9815 302.55 -546.53 4595 -1419.0427 -2006.0414 586.9987 305.15 1670.36 4596 -1420.9164 -2002.3284 581.4119 302.25 1407.93 4597 -1422.0650 -2006.1713 584.1063 303.65 -719.73 4598 -1421.7656 -2010.8586 589.0930 306.24 -1917.12 4599 -1426.4900 -2008.3344 581.8443 302.47 -119.17 4600 -1424.5813 -2009.1557 584.5744 303.89 1750.43 Average Values for the Last 100 Out of 4600 Dynamics Steps Simulation Time 9.2000 Picosecond Total Energy -1443.0099 Kcal/mole (+/- 9.5493) Potential Energy -2017.6145 Kcal/mole (+/- 12.9037) Kinetic Energy 574.6046 Kcal/mole (+/- 14.7109) Temperature 298.71 Kelvin (+/- 7.65) Pressure 62.78 Atmosphere (+/- 1812.55) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4600 Dynamics Steps Current Time 9.2000 Picosecond Current Potential -2009.1557 Kcal/mole Current Kinetic 584.5744 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 92 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 4601 -1425.7632 -2004.2835 578.5203 300.75 1181.30 4602 -1428.4256 -2015.8784 587.4529 305.39 -928.44 4603 -1426.4979 -2013.4546 586.9566 305.13 -1763.86 4604 -1417.3466 -2010.2697 592.9232 308.23 142.97 4605 -1415.5993 -2014.7342 599.1349 311.46 1744.00 4606 -1415.5152 -2008.9574 593.4422 308.50 771.98 4607 -1417.8847 -2018.5169 600.6322 312.24 -1531.53 4608 -1413.6932 -2021.4997 607.8065 315.97 -1785.96 4609 -1418.7740 -2020.1503 601.3763 312.63 456.05 4610 -1414.4143 -2024.5244 610.1101 317.17 1744.48 4611 -1411.5802 -2008.9636 597.3834 310.55 424.93 4612 -1410.7463 -2010.9727 600.2265 312.03 -1497.58 4613 -1408.3982 -2003.9839 595.5857 309.62 -1163.95 4614 -1405.0049 -1994.5772 589.5723 306.49 1363.23 4615 -1404.9566 -1998.4028 593.4461 308.51 2424.53 4616 -1405.7635 -1987.3155 581.5520 302.32 758.92 4617 -1405.3758 -1986.4970 581.1212 302.10 -1113.64 4618 -1405.4608 -1986.6901 581.2293 302.15 -167.99 4619 -1405.1390 -1988.9897 583.8508 303.52 2350.75 4620 -1401.7955 -1996.6124 594.8169 309.22 2551.39 4621 -1397.9343 -1995.0523 597.1181 310.41 414.20 4622 -1396.0859 -1993.7126 597.6267 310.68 -1233.24 4623 -1392.8157 -1986.8969 594.0812 308.84 182.42 4624 -1396.0012 -1991.0736 595.0724 309.35 2589.40 4625 -1396.9430 -1990.0419 593.0989 308.33 2013.91 4626 -1398.7912 -1980.8366 582.0454 302.58 -632.77 4627 -1402.6924 -1983.6881 580.9957 302.03 -1765.10 4628 -1401.1460 -1982.4148 581.2688 302.18 482.13 4629 -1399.8669 -2000.1377 600.2708 312.05 2522.31 4630 -1401.5461 -1999.0806 597.5345 310.63 870.85 4631 -1403.0261 -2004.6982 601.6721 312.78 -2205.10 4632 -1402.1568 -2005.2373 603.0805 313.51 -2670.27 4633 -1400.3831 -2004.5374 604.1543 314.07 395.92 4634 -1401.3150 -2013.4874 612.1724 318.24 1734.73 4635 -1399.9368 -1998.3908 598.4541 311.11 -704.85 4636 -1397.5420 -1999.1668 601.6248 312.76 -3506.02 4637 -1399.3750 -1985.4164 586.0414 304.66 -2206.84 4638 -1397.3366 -1999.3301 601.9935 312.95 1036.17 4639 -1400.0991 -1997.0394 596.9403 310.32 1024.25 4640 -1404.6205 -2007.8579 603.2374 313.60 -1892.68 4641 -1403.8981 -2005.6099 601.7118 312.80 -4028.10 4642 -1401.8504 -1996.6769 594.8265 309.22 -1820.40 4643 -1404.0316 -2011.9187 607.8871 316.01 638.23 4644 -1403.4719 -1994.8368 591.3649 307.42 19.44 4645 -1403.9314 -2008.0817 604.1503 314.07 -3038.18 4646 -1404.5954 -1988.4221 583.8267 303.51 -3515.80 4647 -1398.4473 -1996.3139 597.8666 310.80 -695.13 4648 -1395.8985 -1991.5668 595.6682 309.66 547.24 4649 -1398.4239 -1991.2560 592.8321 308.19 -861.95 4650 -1401.2323 -2000.1513 598.9190 311.35 -3681.71 Instantaneous Values for Frame Saved at 4650 Dynamics Steps Current Time 9.3000 Picosecond Current Potential -2000.1513 Kcal/mole Current Kinetic 598.9190 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 93 Coordinate File cationc.arc 4651 -1401.7821 -1983.7613 581.9792 302.54 -3122.52 4652 -1398.0960 -2007.3392 609.2432 316.72 -796.68 4653 -1395.1212 -1986.8877 591.7665 307.63 -6.10 4654 -1401.4531 -2004.6178 603.1647 313.56 -1988.03 4655 -1402.6035 -1985.6953 583.0918 303.12 -3930.30 4656 -1402.7193 -1983.0454 580.3261 301.69 -2174.72 4657 -1400.8617 -1992.4139 591.5523 307.52 -307.62 4658 -1399.7715 -1971.0152 571.2437 296.96 -49.71 4659 -1403.3805 -1996.9899 593.6094 308.59 -2269.58 4660 -1403.9956 -1970.8390 566.8434 294.68 -3312.80 4661 -1399.4300 -1991.4893 592.0593 307.78 -1795.87 4662 -1396.1282 -1987.8505 591.7224 307.61 -171.52 4663 -1395.0483 -1992.6346 597.5863 310.66 -159.32 4664 -1397.4767 -1995.9411 598.4644 311.11 -2677.07 4665 -1397.4376 -1985.3300 587.8924 305.62 -2949.84 4666 -1399.1387 -2003.3066 604.1679 314.08 -1757.94 4667 -1398.2645 -1982.5002 584.2357 303.72 65.15 4668 -1397.7426 -2004.9060 607.1634 315.64 -165.02 4669 -1396.9679 -1982.1359 585.1680 304.20 -2129.60 4670 -1398.4068 -1986.9305 588.5237 305.95 -2389.37 4671 -1399.0164 -1988.8081 589.7916 306.61 -1124.18 4672 -1398.2961 -1974.8945 576.5984 299.75 831.45 4673 -1395.8333 -1986.8818 591.0485 307.26 -178.25 4674 -1398.3443 -1961.5276 563.1833 292.77 -1842.24 4675 -1402.0835 -1989.5419 587.4584 305.39 -1846.78 4676 -1401.6116 -1979.1503 577.5387 300.24 -472.49 4677 -1401.6210 -1982.7993 581.1784 302.13 299.85 4678 -1402.4646 -1984.9357 582.4711 302.80 -1313.93 4679 -1404.0756 -1980.5941 576.5185 299.71 -2100.73 4680 -1406.4518 -1998.2248 591.7730 307.64 -1682.91 4681 -1403.0114 -1985.3532 582.3417 302.73 -408.87 4682 -1405.5047 -1991.7023 586.1976 304.74 -733.84 4683 -1406.7646 -1976.4151 569.6504 296.14 -1873.81 4684 -1404.1722 -1982.6177 578.4455 300.71 -1880.12 4685 -1403.7832 -1981.8666 578.0834 300.52 -1496.50 4686 -1402.5533 -1975.0857 572.5325 297.63 -799.76 4687 -1401.5456 -1984.8737 583.3281 303.25 -1279.56 4688 -1399.7526 -1973.2757 573.5231 298.15 -1889.17 4689 -1399.9513 -1988.7016 588.7502 306.06 -2058.75 4690 -1399.0891 -1985.9050 586.8159 305.06 -1602.81 4691 -1401.1442 -1995.1688 594.0246 308.81 -1170.10 4692 -1397.4501 -1997.6880 600.2379 312.04 -1823.49 4693 -1399.7229 -1994.5676 594.8447 309.23 -2259.07 4694 -1400.3697 -2007.4949 607.1253 315.62 -2497.98 4695 -1394.5177 -1997.7615 603.2438 313.60 -1840.74 4696 -1397.7325 -2011.0117 613.2792 318.82 -1521.69 4697 -1394.9849 -1993.9331 598.9481 311.37 -2006.56 4698 -1390.2376 -1991.9576 601.7200 312.81 -2210.00 4699 -1389.9584 -1990.8297 600.8714 312.37 -2107.81 4700 -1389.4071 -1985.8597 596.4526 310.07 -1316.84 Average Values for the Last 100 Out of 4700 Dynamics Steps Simulation Time 9.4000 Picosecond Total Energy -1402.4081 Kcal/mole (+/- 7.0383) Potential Energy -1994.3326 Kcal/mole (+/- 12.1506) Kinetic Energy 591.9246 Kcal/mole (+/- 10.5023) Temperature 307.71 Kelvin (+/- 5.46) Pressure -883.22 Atmosphere (+/- 1563.65) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4700 Dynamics Steps Current Time 9.4000 Picosecond Current Potential -1985.8597 Kcal/mole Current Kinetic 596.4526 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 94 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 4701 -1392.5823 -1988.7759 596.1936 309.93 -1397.26 4702 -1390.4351 -1971.4178 580.9827 302.03 -1788.77 4703 -1391.7433 -1978.7974 587.0541 305.18 -2006.20 4704 -1391.4736 -1974.8910 583.4174 303.29 -1539.33 4705 -1391.5240 -1984.0297 592.5056 308.02 -987.29 4706 -1392.0653 -1984.9148 592.8495 308.20 -1555.68 4707 -1393.2855 -1980.1783 586.8928 305.10 -2140.00 4708 -1391.7486 -1984.3399 592.5914 308.06 -1993.38 4709 -1389.5045 -1990.5244 601.0199 312.44 -944.03 4710 -1392.0065 -2012.8324 620.8259 322.74 -758.64 4711 -1393.9250 -2006.5710 612.6460 318.49 -1553.11 4712 -1391.0325 -2001.9767 610.9442 317.60 -1943.07 4713 -1387.0580 -1996.0970 609.0390 316.61 -1283.76 4714 -1382.9898 -1997.2975 614.3077 319.35 166.16 4715 -1389.0197 -2001.3931 612.3734 318.35 183.39 4716 -1385.5691 -1990.4278 604.8586 314.44 -926.67 4717 -1384.8243 -1982.6585 597.8342 310.79 -1302.97 4718 -1381.4603 -1974.8715 593.4111 308.49 156.09 4719 -1379.8223 -1979.1459 599.3236 311.56 1735.75 4720 -1379.6678 -1993.0397 613.3719 318.86 1056.70 4721 -1377.4599 -1989.4927 612.0328 318.17 -614.50 4722 -1376.3100 -1986.0865 609.7765 317.00 -637.49 4723 -1378.7089 -1978.2047 599.4958 311.65 1264.71 4724 -1376.7052 -1987.1791 610.4739 317.36 2581.64 4725 -1380.8381 -1988.7719 607.9338 316.04 1206.69 4726 -1381.1622 -1980.4919 599.3297 311.56 -544.27 4727 -1385.7495 -1978.7686 593.0192 308.28 -250.58 4728 -1385.5763 -1978.0900 592.5137 308.02 2043.44 4729 -1383.2638 -1988.1671 604.9033 314.46 3089.97 4730 -1386.6078 -1991.1391 604.5313 314.27 1448.33 4731 -1386.6807 -1984.2535 597.5729 310.65 -408.38 4732 -1387.0788 -1977.0427 589.9639 306.70 152.91 4733 -1382.2743 -1975.2383 592.9640 308.26 2710.62 4734 -1381.9848 -1980.1580 598.1732 310.96 3296.38 4735 -1380.8476 -1969.0849 588.2373 305.80 1061.30 4736 -1382.0718 -1960.2272 578.1554 300.56 -457.45 4737 -1379.0473 -1961.7851 582.7378 302.94 969.74 4738 -1381.2035 -1967.9896 586.7861 305.04 3258.88 4739 -1382.5095 -1983.1775 600.6680 312.26 2975.01 4740 -1382.3233 -1986.2758 603.9525 313.97 342.75 4741 -1386.9665 -1982.7006 595.7341 309.70 -907.81 4742 -1382.3382 -1990.1781 607.8399 315.99 707.18 4743 -1380.8897 -1991.6718 610.7821 317.52 2783.57 4744 -1380.6118 -2004.3443 623.7326 324.25 1774.63 4745 -1373.5509 -1985.9191 612.3683 318.34 -1007.89 4746 -1374.1508 -1978.0306 603.8798 313.93 -1316.05 4747 -1373.3027 -1980.2693 606.9667 315.53 960.52 4748 -1377.4703 -1972.7337 595.2634 309.45 2871.18 4749 -1381.2831 -1988.4445 607.1614 315.64 1105.17 4750 -1382.6418 -1967.3975 584.7557 303.99 -1526.19 Instantaneous Values for Frame Saved at 4750 Dynamics Steps Current Time 9.5000 Picosecond Current Potential -1967.3975 Kcal/mole Current Kinetic 584.7557 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 95 Coordinate File cationc.arc 4751 -1379.9466 -1979.0669 599.1203 311.46 -1166.46 4752 -1380.4209 -1975.6668 595.2460 309.44 1541.39 4753 -1372.5679 -1978.8169 606.2490 315.16 2931.04 4754 -1370.5041 -1976.4406 605.9365 315.00 123.71 4755 -1373.0447 -1958.6483 585.6036 304.43 -1995.36 4756 -1373.8169 -1975.1575 601.3406 312.61 -1059.33 4757 -1373.9263 -1955.6291 581.7028 302.40 1873.95 4758 -1377.7410 -1971.4890 593.7480 308.66 2357.60 4759 -1382.2326 -1960.9245 578.6919 300.84 -628.53 4760 -1381.6286 -1968.2484 586.6199 304.96 -2367.95 4761 -1380.4085 -1975.5926 595.1840 309.41 -1000.38 4762 -1379.5699 -1971.4737 591.9039 307.70 1897.50 4763 -1386.9308 -1983.8493 596.9185 310.31 1162.43 4764 -1391.7697 -1971.9465 580.1768 301.61 -1653.92 4765 -1391.9957 -1993.6221 601.6264 312.76 -2618.67 4766 -1391.2516 -1994.3143 603.0627 313.51 -672.32 4767 -1392.3988 -1995.2321 602.8333 313.39 1663.59 4768 -1395.2241 -1994.3880 599.1639 311.48 698.34 4769 -1389.8064 -1991.2958 601.4894 312.69 -1624.27 4770 -1384.0069 -1997.9546 613.9477 319.16 -2066.85 4771 -1387.0479 -1991.6350 604.5870 314.30 638.90 4772 -1392.1713 -1992.9448 600.7736 312.32 2535.67 4773 -1394.4001 -1979.1114 584.7113 303.97 1111.83 4774 -1395.4213 -1979.9553 584.5340 303.87 -1211.18 4775 -1390.1742 -1971.8756 581.7014 302.40 -830.48 4776 -1388.4144 -1966.9319 578.5175 300.75 2022.58 4777 -1393.6623 -1964.0810 570.4187 296.53 3021.80 4778 -1393.0928 -1956.9907 563.8979 293.15 1095.38 4779 -1396.6712 -1967.2210 570.5498 296.60 -1128.93 4780 -1395.6497 -1962.5581 566.9083 294.71 -42.00 4781 -1392.7114 -1972.1960 579.4845 301.25 2477.11 4782 -1392.8105 -1966.3374 573.5270 298.15 2573.86 4783 -1393.4946 -1977.6895 584.1949 303.70 395.33 4784 -1391.3558 -1982.7830 591.4271 307.46 -895.95 4785 -1386.3269 -1979.3225 592.9956 308.27 750.52 4786 -1389.1152 -1977.8056 588.6904 306.03 2364.19 4787 -1389.9265 -1965.2996 575.3731 299.11 2246.64 4788 -1392.3160 -1979.4591 587.1431 305.23 190.90 4789 -1390.3745 -1964.1314 573.7569 298.27 -409.78 4790 -1391.0902 -1979.9657 588.8755 306.13 1423.94 4791 -1393.4827 -1964.8334 571.3507 297.02 2747.48 4792 -1395.3637 -1974.9783 579.6146 301.32 1967.79 4793 -1399.1959 -1980.1087 580.9127 301.99 -316.50 4794 -1396.4751 -1978.1517 581.6767 302.39 -68.71 4795 -1395.1096 -1993.1628 598.0532 310.90 1534.00 4796 -1389.1843 -1962.5157 573.3315 298.05 3032.40 4797 -1392.3033 -1978.8400 586.5367 304.91 1860.79 4798 -1391.4840 -1966.0801 574.5960 298.71 2.62 4799 -1392.2027 -1977.5414 585.3387 304.29 378.55 4800 -1390.8180 -1968.2674 577.4494 300.19 2207.96 Average Values for the Last 100 Out of 4800 Dynamics Steps Simulation Time 9.6000 Picosecond Total Energy -1386.2439 Kcal/mole (+/- 6.7381) Potential Energy -1980.0003 Kcal/mole (+/- 11.5672) Kinetic Energy 593.7564 Kcal/mole (+/- 12.8956) Temperature 308.67 Kelvin (+/- 6.70) Pressure 391.84 Atmosphere (+/- 1619.17) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4800 Dynamics Steps Current Time 9.6000 Picosecond Current Potential -1968.2674 Kcal/mole Current Kinetic 577.4494 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 96 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 4801 -1388.4890 -1971.3927 582.9038 303.03 3526.17 4802 -1394.6714 -1980.5112 585.8398 304.55 1266.14 4803 -1395.2233 -1974.9864 579.7632 301.39 -308.54 4804 -1399.2752 -2005.5179 606.2427 315.16 122.47 4805 -1399.2564 -1978.8706 579.6142 301.32 2230.82 4806 -1398.9977 -1996.0071 597.0094 310.36 3059.95 4807 -1400.4400 -1987.5910 587.1510 305.23 912.90 4808 -1401.7207 -1995.9435 594.2228 308.91 -673.34 4809 -1399.4455 -2011.0547 611.6092 317.95 -83.38 4810 -1396.4607 -1985.0217 588.5610 305.97 2681.73 4811 -1399.6864 -1999.0151 599.3288 311.56 2613.58 4812 -1399.8804 -1984.3628 584.4824 303.85 224.03 4813 -1403.4777 -2008.5585 605.0808 314.55 -1318.20 4814 -1399.3330 -2001.4465 602.1135 313.01 -141.83 4815 -1401.1397 -2001.1475 600.0078 311.92 2527.32 4816 -1397.5814 -1996.6617 599.0803 311.43 2052.00 4817 -1400.4803 -1985.5182 585.0379 304.13 -21.14 4818 -1403.0143 -2011.3579 608.3436 316.25 -1300.51 4819 -1402.7645 -1992.8580 590.0935 306.76 860.22 4820 -1398.9088 -2007.3263 608.4174 316.29 3352.98 4821 -1397.4403 -1971.9702 574.5299 298.67 2283.28 4822 -1399.2304 -1972.0814 572.8510 297.80 19.83 4823 -1398.4365 -1988.6420 590.2054 306.82 -456.06 4824 -1398.6943 -1976.6847 577.9904 300.47 2736.85 4825 -1396.5150 -1989.4709 592.9559 308.25 4053.48 4826 -1395.1402 -1962.0676 566.9274 294.72 2079.93 4827 -1397.4522 -1989.8588 592.4066 307.97 -644.25 4828 -1401.9369 -1993.8739 591.9370 307.72 126.14 4829 -1406.6554 -2014.8400 608.1845 316.17 3430.40 4830 -1408.0713 -2007.3173 599.2460 311.52 3030.72 4831 -1409.4358 -1989.7813 580.3455 301.70 182.29 4832 -1411.5032 -2000.6613 589.1581 306.28 -1564.89 4833 -1409.3332 -1983.8851 574.5520 298.68 971.63 4834 -1411.2138 -1994.7382 583.5244 303.35 3582.58 4835 -1415.4451 -1965.6395 550.1944 286.02 2355.71 4836 -1418.5335 -1964.3181 545.7846 283.73 -660.05 4837 -1416.3818 -1966.3985 550.0167 285.93 -1202.78 4838 -1415.0107 -1975.0619 560.0512 291.15 2155.16 4839 -1413.8038 -1993.2349 579.4311 301.22 3816.61 4840 -1412.5625 -1988.4335 575.8710 299.37 1310.83 4841 -1414.5581 -1991.0192 576.4611 299.68 -2092.45 4842 -1415.0176 -1997.8205 582.8028 302.97 -1429.14 4843 -1410.1435 -2002.9523 592.8088 308.17 2477.12 4844 -1413.7703 -2007.8584 594.0881 308.84 3385.99 4845 -1410.1497 -1991.9003 581.7506 302.43 -101.18 4846 -1410.0454 -1987.8749 577.8295 300.39 -3025.76 4847 -1407.1951 -1987.4178 580.2227 301.63 -797.29 4848 -1410.6995 -1990.2917 579.5922 301.30 3562.95 4849 -1413.3326 -2005.3876 592.0550 307.78 2551.54 4850 -1415.6234 -1990.8551 575.2317 299.04 -2215.02 Instantaneous Values for Frame Saved at 4850 Dynamics Steps Current Time 9.7000 Picosecond Current Potential -1990.8551 Kcal/mole Current Kinetic 575.2317 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 97 Coordinate File cationc.arc 4851 -1410.9010 -2008.5680 597.6670 310.70 -3901.21 4852 -1412.7281 -2002.5150 589.7869 306.60 -142.94 4853 -1411.4001 -2023.3969 611.9969 318.15 3340.56 4854 -1409.1303 -2020.0855 610.9552 317.61 538.99 4855 -1409.9573 -2000.7827 590.8255 307.14 -3728.39 4856 -1410.0320 -2002.9148 592.8829 308.21 -3759.66 4857 -1407.7470 -1976.2927 568.5457 295.56 1414.79 4858 -1406.1323 -2000.5797 594.4474 309.03 3684.57 4859 -1407.3721 -1977.6849 570.3128 296.48 -128.39 4860 -1408.0746 -1979.8647 571.7902 297.25 -3628.86 4861 -1411.2910 -1975.8003 564.5093 293.46 -2254.80 4862 -1407.2037 -1961.1114 553.9077 287.95 3073.14 4863 -1409.7955 -1996.9632 587.1677 305.24 3369.93 4864 -1412.0530 -1971.6982 559.6452 290.93 -1058.86 4865 -1415.9996 -1980.0167 564.0171 293.21 -3727.48 4866 -1416.1676 -1960.6229 544.4553 283.04 -747.32 4867 -1415.7829 -1960.4278 544.6449 283.14 4171.81 4868 -1419.7477 -1974.3453 554.5976 288.31 2681.67 4869 -1416.0038 -1959.4134 543.4096 282.49 -1650.85 4870 -1418.0790 -1985.5647 567.4858 295.01 -3201.64 4871 -1419.9086 -1959.5644 539.6557 280.54 678.38 4872 -1418.2822 -1989.8520 571.5698 297.13 4087.16 4873 -1421.5685 -1987.0587 565.4901 293.97 1347.99 4874 -1426.3387 -1987.7651 561.4264 291.86 -2282.75 4875 -1425.1773 -1999.4070 574.2297 298.52 -2384.10 4876 -1423.9863 -1966.6106 542.6243 282.09 1908.69 4877 -1424.8092 -1989.1843 564.3751 293.39 3463.79 4878 -1429.0012 -1974.7630 545.7618 283.72 357.94 4879 -1428.2139 -1990.1637 561.9498 292.13 -2461.00 4880 -1420.0442 -1995.8843 575.8401 299.35 -1329.78 4881 -1422.9038 -1990.1846 567.2809 294.90 2531.34 4882 -1420.0896 -1997.3695 577.2799 300.10 2436.58 4883 -1419.8269 -1987.2629 567.4360 294.98 -806.00 4884 -1421.7126 -2010.1282 588.4156 305.89 -2389.05 4885 -1421.5509 -2003.0580 581.5072 302.30 -287.47 4886 -1419.2850 -2000.8919 581.6069 302.35 2433.74 4887 -1419.9358 -1999.7480 579.8122 301.42 826.86 4888 -1421.4911 -1981.0018 559.5107 290.86 -2020.76 4889 -1422.5791 -2001.2060 578.6269 300.80 -2157.24 4890 -1420.3168 -1991.4280 571.1112 296.89 606.10 4891 -1420.5892 -1993.6672 573.0779 297.92 1931.44 4892 -1421.1701 -1980.4638 559.2937 290.75 -559.78 4893 -1421.8325 -1977.2407 555.4081 288.73 -2379.51 4894 -1423.3894 -2003.7144 580.3250 301.68 -1403.92 4895 -1417.7729 -2001.9972 584.2244 303.71 1243.72 4896 -1418.6559 -2011.8873 593.2314 308.39 729.20 4897 -1420.4323 -1998.5219 578.0895 300.52 -2300.55 4898 -1416.2621 -2009.2205 592.9584 308.25 -3255.69 4899 -1412.0941 -2010.5692 598.4751 311.12 -865.77 4900 -1410.2556 -2013.7344 603.4788 313.72 1660.52 Average Values for the Last 100 Out of 4900 Dynamics Steps Simulation Time 9.8000 Picosecond Total Energy -1410.9865 Kcal/mole (+/- 9.1895) Potential Energy -1990.3968 Kcal/mole (+/- 14.7926) Kinetic Energy 579.4103 Kcal/mole (+/- 17.4729) Temperature 301.21 Kelvin (+/- 9.08) Pressure 452.13 Atmosphere (+/- 2215.15) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4900 Dynamics Steps Current Time 9.8000 Picosecond Current Potential -2013.7344 Kcal/mole Current Kinetic 603.4788 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 98 Coordinate File cationc.arc MD Step E Total E Potential E Kinetic Temp Pres 4901 -1408.5543 -1999.9210 591.3667 307.42 -148.47 4902 -1406.1124 -1976.9064 570.7940 296.73 -3080.72 4903 -1402.6757 -1989.5974 586.9217 305.11 -2948.61 4904 -1399.9184 -1984.6732 584.7548 303.99 560.51 4905 -1397.9792 -1997.5625 599.5833 311.70 2177.14 4906 -1402.5042 -1981.8084 579.3042 301.15 -986.03 4907 -1405.8175 -1981.0084 575.1909 299.02 -4146.37 4908 -1400.7671 -1997.6012 596.8341 310.27 -2835.26 4909 -1400.4035 -2002.8327 602.4292 313.18 1479.61 4910 -1407.6402 -2014.6084 606.9682 315.54 1597.03 4911 -1410.0766 -1997.4328 587.3562 305.34 -2585.69 4912 -1409.6880 -2002.2571 592.5691 308.05 -4947.56 4913 -1409.4091 -2002.5898 593.1806 308.37 -2099.81 4914 -1407.4676 -2003.4818 596.0141 309.84 2104.61 4915 -1412.0120 -1993.5313 581.5193 302.31 1099.74 4916 -1410.3093 -1975.5808 565.2715 293.86 -3080.47 4917 -1410.6435 -1978.0360 567.3925 294.96 -4382.59 4918 -1404.9780 -1982.6780 577.7000 300.32 -541.48 4919 -1401.8893 -1993.1308 591.2414 307.36 2679.48 4920 -1406.4067 -1981.7488 575.3420 299.09 434.07 4921 -1407.8384 -1984.2963 576.4578 299.67 -3753.81 4922 -1412.4166 -1984.7713 572.3548 297.54 -3959.52 4923 -1412.7276 -1993.5187 580.7911 301.93 373.14 4924 -1415.1322 -2000.1967 585.0645 304.15 2650.31 4925 -1418.4286 -1989.4017 570.9731 296.82 -19.91 4926 -1421.6668 -1990.7143 569.0475 295.82 -3818.05 4927 -1419.1959 -1991.0325 571.8366 297.27 -2753.06 4928 -1420.6517 -2009.0853 588.4337 305.90 1361.46 4929 -1423.2107 -2006.8014 583.5907 303.38 2321.51 4930 -1427.0608 -1999.4375 572.3767 297.55 -737.37 4931 -1428.8404 -2003.4796 574.6392 298.73 -3692.50 4932 -1422.6873 -2004.7994 582.1121 302.61 -1849.43 4933 -1420.5938 -2018.1106 597.5168 310.62 1965.78 4934 -1420.6907 -2002.7165 582.0259 302.57 2405.78 4935 -1424.5997 -1999.0779 574.4782 298.65 -996.19 4936 -1428.9664 -1984.6777 555.7114 288.89 -2923.43 4937 -1425.2105 -1990.4115 565.2010 293.82 134.94 4938 -1423.5804 -1997.8436 574.2632 298.53 3279.54 4939 -1421.5623 -1979.1802 557.6179 289.88 2450.39 4940 -1417.5804 -1983.6607 566.0803 294.28 -1019.27 4941 -1416.9903 -1983.1307 566.1404 294.31 -1651.45 4942 -1414.8471 -2004.8573 590.0102 306.72 1321.84 4943 -1413.3937 -2005.0396 591.6460 307.57 3246.43 4944 -1416.3674 -2002.7812 586.4138 304.85 1353.27 4945 -1422.1549 -1999.4368 577.2819 300.10 -1944.67 4946 -1419.8192 -1999.1292 579.3100 301.16 -1022.36 4947 -1420.5444 -2014.4563 593.9120 308.75 1962.85 4948 -1420.4310 -1990.8128 570.3818 296.52 2801.32 4949 -1423.9569 -1989.2439 565.2870 293.87 326.92 4950 -1423.7166 -1982.2344 558.5177 290.35 -1867.66 Instantaneous Values for Frame Saved at 4950 Dynamics Steps Current Time 9.9000 Picosecond Current Potential -1982.2344 Kcal/mole Current Kinetic 558.5177 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 99 Coordinate File cationc.arc 4951 -1424.1708 -1998.7954 574.6246 298.72 -311.40 4952 -1424.8939 -2017.8513 592.9575 308.25 1999.45 4953 -1430.8659 -2007.0271 576.1611 299.52 1702.19 4954 -1434.8892 -2015.8000 580.9108 301.99 -1346.84 4955 -1433.1053 -2005.4221 572.3168 297.52 -2248.32 4956 -1429.1260 -2025.9288 596.8028 310.25 175.06 4957 -1429.3497 -2020.1191 590.7695 307.11 2005.76 4958 -1428.0131 -2014.3329 586.3198 304.80 798.52 4959 -1426.5515 -2003.9822 577.4307 300.18 -2160.21 4960 -1429.1050 -2002.4609 573.3559 298.06 -1727.05 4961 -1431.1001 -2019.9923 588.8922 306.14 684.18 4962 -1433.2337 -2006.9895 573.7558 298.27 1682.90 4963 -1433.2109 -2029.2255 596.0146 309.84 -592.17 4964 -1434.2559 -2009.2803 575.0244 298.93 -2581.52 4965 -1438.9871 -2027.2825 588.2955 305.83 -1291.54 4966 -1438.0059 -2028.1818 590.1760 306.81 681.42 4967 -1436.5460 -2020.7538 584.2077 303.70 935.21 4968 -1437.7187 -2021.6769 583.9583 303.57 -1548.97 4969 -1434.7941 -2004.3729 569.5787 296.10 -2187.23 4970 -1436.0847 -2022.2245 586.1399 304.71 -794.38 4971 -1434.5147 -2015.0765 580.5618 301.81 794.52 4972 -1435.2439 -2019.6519 584.4080 303.81 291.23 4973 -1432.2587 -2012.8156 580.5569 301.81 -1752.78 4974 -1437.7341 -2014.3030 576.5689 299.73 -2223.59 4975 -1438.7116 -2013.9310 575.2195 299.03 -880.44 4976 -1439.7958 -2010.2764 570.4806 296.57 413.05 4977 -1436.1942 -2010.1692 573.9750 298.38 -321.11 4978 -1434.6851 -2001.3004 566.6153 294.56 -2182.41 4979 -1438.1090 -2001.3228 563.2138 292.79 -2429.33 4980 -1443.4108 -2011.4392 568.0284 295.29 -757.56 4981 -1442.1736 -2012.8479 570.6744 296.67 357.96 4982 -1446.1856 -2007.9658 561.7802 292.04 -376.58 4983 -1449.2842 -2010.3736 561.0894 291.69 -2024.81 4984 -1445.2797 -2001.0004 555.7207 288.89 -2093.83 4985 -1445.0319 -2015.2945 570.2626 296.45 -426.56 4986 -1444.1173 -2002.7073 558.5901 290.39 704.88 4987 -1447.4458 -1994.6380 547.1922 284.46 -226.39 4988 -1443.1409 -1994.0686 550.9276 286.40 -2255.79 4989 -1444.0263 -1985.7696 541.7433 281.63 -1959.91 4990 -1439.9414 -2008.4682 568.5269 295.55 -92.97 4991 -1435.0499 -1987.3796 552.3297 287.13 894.05 4992 -1436.0200 -1997.4828 561.4628 291.88 -861.18 4993 -1435.3760 -1991.1902 555.8142 288.94 -3141.77 4994 -1435.8252 -1998.3024 562.4772 292.41 -1872.01 4995 -1433.0254 -2012.6774 579.6520 301.33 209.78 4996 -1434.2259 -1994.6705 560.4445 291.35 563.45 4997 -1435.3514 -2004.4547 569.1033 295.85 -2241.51 4998 -1433.1212 -1978.1782 545.0570 283.35 -3309.46 4999 -1433.5985 -2004.2784 570.6799 296.67 -902.92 5000 -1432.1947 -1990.0620 557.8673 290.01 991.35 Average Values for the Last 100 Out of 5000 Dynamics Steps Simulation Time 10.0000 Picosecond Total Energy -1425.2520 Kcal/mole (+/- 13.0038) Potential Energy -2001.2512 Kcal/mole (+/- 12.9048) Kinetic Energy 575.9992 Kcal/mole (+/- 13.2936) Temperature 299.44 Kelvin (+/- 6.91) Pressure -569.42 Atmosphere (+/- 1941.88) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 5000 Dynamics Steps Current Time 10.0000 Picosecond Current Potential -1990.0620 Kcal/mole Current Kinetic 557.8673 Kcal/mole Lattice Lengths 18.643000 18.643000 18.643000 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 100 Coordinate File cationc.arc ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Additional van der Waals Parameters : Atom Class Size Epsilon Reduction 9 3.9000 0.3800 0.000 10 3.9000 0.3800 0.000 Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.5446 24 24 24 5 Polarization 0.5446 24 24 24 5 Additional van der Waals Parameters : Atom Class Size Epsilon Reduction 9 4.1400 0.4200 0.000 10 4.1400 0.4200 0.000 Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.5446 24 24 24 5 Polarization 0.5446 24 24 24 5 Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.5446 24 24 24 5 Polarization 0.5446 24 24 24 5 Initial Processing for Trajectory A : Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.5446 24 24 24 5 Polarization 0.5446 24 24 24 5 Potential Energy Values for Trajectory A : Frame State 0 State 1 Delta 1 -1976.1976 -1970.1787 6.0190 2 -2021.0915 -2012.7184 8.3731 3 -2019.8193 -2011.7319 8.0874 4 -2013.3912 -2006.7640 6.6272 5 -2009.6366 -2000.4944 9.1422 6 -2026.7466 -2019.5720 7.1746 7 -1993.6721 -1987.2507 6.4214 8 -2004.5466 -1996.2981 8.2485 9 -1981.7518 -1973.5173 8.2346 10 -1990.4494 -1979.9485 10.5009 11 -1999.8536 -1993.0673 6.7863 12 -1996.3325 -1992.5319 3.8006 13 -1977.9855 -1971.7531 6.2323 14 -1976.3152 -1967.6546 8.6607 15 -1980.1050 -1971.6155 8.4895 16 -1971.5207 -1964.7821 6.7385 17 -2000.4142 -1990.0894 10.3248 18 -1983.4797 -1975.5939 7.8858 19 -1956.9035 -1950.3317 6.5717 20 -1956.4876 -1947.3853 9.1023 21 -2001.7207 -1996.0523 5.6685 22 -2001.4765 -1994.1686 7.3078 23 -2018.8062 -2011.9439 6.8623 24 -1987.2639 -1977.3902 9.8737 25 -2026.2123 -2020.8539 5.3584 26 -2001.6205 -1998.0488 3.5718 27 -2008.9083 -1999.5767 9.3316 28 -1999.4321 -1991.5211 7.9109 29 -2023.2713 -2017.7166 5.5547 30 -2023.1324 -2015.0978 8.0346 31 -2031.5686 -2023.1858 8.3828 32 -2025.4650 -2018.8783 6.5867 33 -2029.5309 -2023.0321 6.4988 34 -2043.7723 -2036.0788 7.6935 35 -1994.8616 -1984.7954 10.0662 36 -1970.3229 -1961.6556 8.6672 37 -1957.0402 -1950.8325 6.2078 38 -1966.5390 -1959.4996 7.0394 39 -2023.5103 -2017.6820 5.8283 40 -1966.9890 -1957.3578 9.6312 41 -1983.7851 -1977.0223 6.7628 42 -1981.2544 -1974.0286 7.2258 43 -1965.3115 -1956.9747 8.3368 44 -1975.6345 -1971.2588 4.3756 45 -2022.7674 -2014.5077 8.2597 46 -2013.5472 -2008.2884 5.2589 47 -2025.1155 -2015.5652 9.5503 48 -2015.8914 -2010.4687 5.4226 49 -2008.4238 -2002.2728 6.1510 50 -2009.1562 -2003.1990 5.9572 51 -2012.2753 -2004.0562 8.2191 52 -2025.3810 -2016.9747 8.4064 53 -1970.3294 -1964.2913 6.0380 54 -1964.5085 -1957.9224 6.5861 55 -2005.2546 -1995.2094 10.0453 56 -1998.0024 -1989.7097 8.2926 57 -1966.1401 -1961.7954 4.3447 58 -1961.5492 -1956.9442 4.6050 59 -1976.7394 -1967.7970 8.9424 60 -1992.7302 -1985.3127 7.4174 61 -2015.9098 -2006.9964 8.9134 62 -1992.3644 -1984.0788 8.2856 63 -1998.4351 -1991.1517 7.2834 64 -2034.3059 -2027.0774 7.2285 65 -2001.0011 -1993.2794 7.7217 66 -1969.5071 -1961.7872 7.7199 67 -2000.9524 -1995.1628 5.7896 68 -2018.4804 -2010.6925 7.7879 69 -2018.0746 -2010.5702 7.5044 70 -2014.0411 -2008.6936 5.3475 71 -2003.0734 -1997.1393 5.9341 72 -2019.9260 -2010.5840 9.3420 73 -2035.8104 -2028.2373 7.5731 74 -2037.6793 -2032.9772 4.7021 75 -2052.2532 -2045.4386 6.8146 76 -2030.9590 -2024.1369 6.8221 77 -2042.6236 -2035.5206 7.1031 78 -2025.2323 -2018.5472 6.6851 79 -2038.0893 -2032.3348 5.7545 80 -2053.5069 -2046.8415 6.6655 81 -2055.7398 -2047.4222 8.3176 82 -2062.7596 -2052.3027 10.4570 83 -2047.6137 -2038.5373 9.0765 84 -2051.5411 -2046.9850 4.5561 85 -2044.1445 -2031.9224 12.2221 86 -2034.7199 -2027.3877 7.3323 87 -2065.9834 -2060.3173 5.6661 88 -2058.5467 -2050.0333 8.5134 89 -2038.7768 -2029.6222 9.1545 90 -2035.8243 -2027.8321 7.9922 91 -2029.0298 -2020.2980 8.7318 92 -2019.0245 -2013.5275 5.4970 93 -2021.2981 -2013.1833 8.1148 94 -1991.4775 -1981.6876 9.7898 95 -1991.6208 -1982.0765 9.5443 96 -1981.2862 -1972.6400 8.6462 97 -1993.1711 -1985.5199 7.6512 98 -2021.1387 -2015.4429 5.6958 99 -2005.5467 -1999.1024 6.4443 100 -2012.3342 -2004.8248 7.5094 Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.5446 24 24 24 5 Polarization 0.5446 24 24 24 5 Initial Processing for Trajectory B : Particle Mesh Ewald Parameters : Type Ewald Alpha Grid Dimensions Spline Order Electrostatics 0.5446 24 24 24 5 Polarization 0.5446 24 24 24 5 Potential Energy Values for Trajectory B : Frame State 0 State 1 Delta 1 -2004.9559 -2001.7660 -3.1899 2 -1994.7878 -1990.7432 -4.0446 3 -2039.1995 -2034.7542 -4.4453 4 -2006.6994 -2003.0172 -3.6823 5 -2013.1889 -2009.6783 -3.5106 6 -2019.6417 -2015.6681 -3.9736 7 -2018.4576 -2014.1412 -4.3164 8 -2023.3302 -2017.0943 -6.2360 9 -2002.4845 -2000.4998 -1.9846 10 -1982.2610 -1979.2656 -2.9955 11 -1957.6843 -1953.8802 -3.8042 12 -1951.8682 -1947.5379 -4.3303 13 -1969.3630 -1963.4091 -5.9540 14 -1966.4394 -1963.7366 -2.7028 15 -1956.1996 -1954.4771 -1.7225 16 -1982.1808 -1979.6462 -2.5346 17 -1960.5335 -1957.1129 -3.4205 18 -1985.6741 -1982.0808 -3.5932 19 -1999.6082 -1996.9312 -2.6770 20 -2005.6322 -2003.0161 -2.6162 21 -2005.7627 -2002.9671 -2.7955 22 -2007.9311 -2003.9169 -4.0142 23 -2009.0640 -2003.3009 -5.7632 24 -2015.8103 -2011.8005 -4.0098 25 -1994.9166 -1991.6918 -3.2248 26 -2011.2374 -2005.6386 -5.5988 27 -2024.3488 -2022.4172 -1.9316 28 -2020.8372 -2014.5523 -6.2850 29 -2001.2554 -1998.3618 -2.8937 30 -1995.7470 -1992.2242 -3.5228 31 -2007.2930 -2000.7549 -6.5381 32 -2030.3498 -2028.1166 -2.2332 33 -2007.1227 -2002.4908 -4.6319 34 -2021.6922 -2018.4411 -3.2511 35 -1970.2927 -1965.8441 -4.4485 36 -1973.4229 -1969.6859 -3.7370 37 -1965.7111 -1960.8338 -4.8773 38 -2010.1532 -2004.7307 -5.4226 39 -2003.4594 -2001.0762 -2.3832 40 -1991.4919 -1985.5254 -5.9666 41 -1966.6551 -1962.7313 -3.9239 42 -1977.7883 -1973.6009 -4.1873 43 -1989.3197 -1984.6715 -4.6482 44 -1949.6195 -1945.8321 -3.7874 45 -2010.7238 -2006.2288 -4.4950 46 -2009.3636 -2005.5908 -3.7729 47 -1991.2255 -1986.1223 -5.1031 48 -2008.1056 -2004.2137 -3.8920 49 -1983.5273 -1980.9410 -2.5863 50 -2016.1420 -2012.1961 -3.9459 51 -2001.8630 -2000.0543 -1.8087 52 -1980.7911 -1976.6815 -4.1096 53 -1961.9677 -1956.1807 -5.7870 54 -1963.2698 -1958.6215 -4.6483 55 -1986.6511 -1983.3604 -3.2907 56 -1985.3539 -1980.8114 -4.5425 57 -1951.4103 -1945.8700 -5.5403 58 -1964.3714 -1961.7393 -2.6321 59 -1942.6227 -1938.8880 -3.7347 60 -1962.5670 -1960.7487 -1.8183 61 -1986.3087 -1983.1674 -3.1413 62 -1987.4059 -1983.8425 -3.5634 63 -1977.1762 -1973.5749 -3.6014 64 -1988.0968 -1984.4548 -3.6420 65 -1974.4457 -1972.1018 -2.3440 66 -1989.0701 -1985.7121 -3.3580 67 -1997.7621 -1993.5857 -4.1764 68 -1989.2873 -1984.1338 -5.1535 69 -2012.3063 -2006.9458 -5.3605 70 -2027.0013 -2025.1721 -1.8292 71 -2019.8129 -2017.1234 -2.6895 72 -2009.5500 -2004.8247 -4.7253 73 -2020.9655 -2018.7303 -2.2352 74 -2033.1023 -2029.5145 -3.5878 75 -2014.5292 -2010.4425 -4.0867 76 -2038.6314 -2034.6150 -4.0164 77 -2025.7297 -2021.5321 -4.1976 78 -2015.5078 -2012.0194 -3.4884 79 -2060.7969 -2056.0434 -4.7535 80 -2046.2707 -2044.1028 -2.1679 81 -2038.1621 -2032.2051 -5.9570 82 -2036.0148 -2033.7956 -2.2192 83 -2034.7819 -2030.8721 -3.9098 84 -2029.1447 -2024.5412 -4.6035 85 -2017.2865 -2011.8170 -5.4695 86 -2033.1999 -2031.2379 -1.9620 87 -2020.7526 -2016.7315 -4.0212 88 -2033.2157 -2027.6736 -5.5421 89 -2015.6771 -2010.9051 -4.7719 90 -2037.1702 -2034.0875 -3.0826 91 -2016.6564 -2013.2161 -3.4403 92 -2012.3645 -2009.1557 -3.2088 93 -2004.1465 -2000.1513 -3.9952 94 -1989.5866 -1985.8598 -3.7268 95 -1970.0378 -1967.3977 -2.6400 96 -1972.1987 -1968.2678 -3.9309 97 -1996.1001 -1990.8555 -5.2446 98 -2017.7074 -2013.7345 -3.9729 99 -1985.9814 -1982.2346 -3.7468 100 -1994.0124 -1990.0620 -3.9503 Potential Energy Values Written To : cationr.bar ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Simulation Trajectory A and Thermodynamic State 0 : Rubidium Ion in Water (18.643 Ang, 1 Ion, 215 AMOEBA) Number of Frames : 100 Temperature : 298.00 Simulation Trajectory B and Thermodynamic State 1 : Cesium Ion in Water (18.643 Ang, 1 Ion, 215 AMOEBA) Number of Frames : 100 Temperature : 298.00 Random Number Generator Initialized with SEED : 123456789 Free Energy Difference via FEP Method : Free Energy via Forward FEP 5.6220 +/- 0.2348 Kcal/mol Free Energy via Backward FEP 4.8800 +/- 0.1438 Kcal/mol Free Energy Difference via BAR Method : BAR Iteration 0 5.5753 Kcal/mol BAR Iteration 1 5.4348 Kcal/mol BAR Iteration 2 5.4368 Kcal/mol BAR Iteration 3 5.4367 Kcal/mol Free Energy via BAR Estimate 5.4367 +/- 0.2077 Kcal/mol Free Energy via BAR Bootstrap 5.4371 +/- 0.1212 Kcal/mol Enthalpy from Potential Energy Averages : Average Energy for State 0 -2007.7554 +/- 2.6598 Kcal/mol Average Energy for State 1 -1995.9489 +/- 2.4884 Kcal/mol Enthalpy via Direct Estimate 11.8065 +/- 3.6402 Kcal/mol Enthalpy and Entropy via FEP Method : Enthalpy via Forward FEP 11.5073 +/- 8.8815 Kcal/mol Entropy via Forward FEP 0.019749 Kcal/mol/K Forward FEP -T*dS Value -5.8853 Kcal/mol Enthalpy via Backward FEP 8.5712 +/- 7.4877 Kcal/mol Entropy via Backward FEP 0.012387 Kcal/mol/K Backward FEP -T*dS Value -3.6912 Kcal/mol Enthalpy and Entropy via BAR Method : Enthalpy via BAR Estimate 7.6287 +/- 5.5054 Kcal/mol Entropy via BAR Estimate 0.007354 Kcal/mol/K BAR Estimate -T*dS Value -2.1916 Kcal/mol