###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### 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 r-RESPA MTS Algorithm MD Step E Total E Potential E Kinetic Temp Pres 1 -1440.8298 -2013.6382 572.8084 297.93 -115.36 2 -1441.4841 -2030.8022 589.3181 306.52 53.45 3 -1444.1708 -2013.2843 569.1134 296.01 -1332.76 4 -1446.2506 -2016.4109 570.1603 296.55 -2824.45 5 -1446.4283 -2000.3441 553.9157 288.10 -1677.62 6 -1453.8390 -2024.9984 571.1593 297.07 446.20 7 -1452.0624 -2025.2590 573.1967 298.13 -186.37 8 -1460.0752 -2019.1087 559.0335 290.77 -2324.80 9 -1464.3659 -2016.1217 551.7557 286.98 -3401.64 10 -1463.9180 -2011.8874 547.9694 285.01 -1151.10 11 -1464.7702 -2034.9675 570.1973 296.57 726.15 12 -1468.1544 -2032.0451 563.8907 293.29 -776.88 13 -1462.6864 -2031.6903 569.0039 295.95 -3528.95 14 -1461.1969 -2011.4049 550.2080 286.18 -3684.25 15 -1453.8065 -2012.7456 558.9391 290.72 -601.74 16 -1452.5681 -2025.1166 572.5485 297.80 650.64 17 -1453.6460 -2021.2913 567.6453 295.25 -1369.85 18 -1452.3143 -2019.7099 567.3956 295.12 -4044.69 19 -1451.1704 -2008.8887 557.7183 290.08 -3109.04 20 -1449.9892 -2024.8552 574.8660 299.00 98.65 21 -1450.7329 -2023.1111 572.3783 297.71 852.53 22 -1454.3729 -2024.6716 570.2987 296.63 -1771.66 23 -1453.8838 -2011.4404 557.5566 290.00 -4036.94 24 -1451.8045 -1999.7261 547.9216 284.99 -2024.55 25 -1446.0773 -2006.7389 560.6616 291.61 1156.49 26 -1445.7696 -1998.2652 552.4955 287.37 1274.50 27 -1451.5293 -1999.8476 548.3183 285.19 -1823.73 28 -1448.9641 -1979.5450 530.5809 275.97 -3295.53 29 -1446.4654 -1984.2191 537.7538 279.70 -676.82 30 -1446.7604 -1991.1574 544.3970 283.15 1927.74 31 -1447.5639 -1998.0254 550.4615 286.31 1058.17 32 -1445.7440 -1999.0896 553.3456 287.81 -2316.74 33 -1438.5875 -1994.2386 555.6511 289.01 -2833.18 34 -1436.7816 -2008.3832 571.6016 297.30 -207.40 35 -1437.7984 -2012.7741 574.9757 299.06 1489.65 36 -1432.3237 -2022.1068 589.7831 306.76 -421.38 37 -1433.4888 -2008.7970 575.3082 299.23 -3106.65 38 -1430.9883 -2011.1379 580.1496 301.75 -2462.41 39 -1426.5701 -2004.5266 577.9564 300.61 237.23 40 -1419.7983 -2012.7074 592.9091 308.39 1388.34 41 -1416.0642 -2009.0509 592.9868 308.43 -1037.81 42 -1415.7771 -1987.8945 572.1173 297.57 -2837.97 43 -1418.4790 -1992.7361 574.2571 298.68 -1876.47 44 -1418.4513 -1978.1890 559.7377 291.13 899.25 45 -1414.6887 -2000.4903 585.8016 304.69 1376.29 46 -1412.6504 -1978.1435 565.4931 294.13 -865.80 47 -1413.8047 -1977.8594 564.0547 293.38 -1862.88 48 -1410.0232 -1968.0916 558.0683 290.26 -737.32 49 -1409.8400 -1965.7875 555.9475 289.16 1882.52 50 -1410.6046 -1982.1675 571.5629 297.28 1508.71 Instantaneous Values for Frame Saved at 50 Dynamics Steps Current Time 0.1000 Picosecond Current Potential -1982.1675 Kcal/mole Current Kinetic 571.5629 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 -1411.7732 -1959.6557 547.8825 284.97 -382.76 52 -1414.3206 -1983.1549 568.8343 295.86 -1370.79 53 -1413.9883 -1956.6182 542.6299 282.23 77.59 54 -1413.6805 -1983.5804 569.8999 296.42 2099.63 55 -1414.6360 -1979.9310 565.2951 294.02 938.96 56 -1417.2963 -1982.0253 564.7291 293.73 -662.63 57 -1422.6603 -1996.2224 573.5621 298.32 -1623.35 58 -1415.6826 -1978.9151 563.2324 292.95 278.95 59 -1414.6991 -1998.8428 584.1437 303.83 1077.32 60 -1414.0291 -1979.4693 565.4401 294.10 -67.75 61 -1417.2604 -1996.5517 579.2913 301.30 -1620.67 62 -1418.8717 -1975.2425 556.3708 289.38 -1788.55 63 -1417.3830 -1989.6870 572.3040 297.67 243.20 64 -1421.2831 -1982.2695 560.9864 291.78 632.09 65 -1422.8562 -1974.7271 551.8709 287.04 -33.07 66 -1423.6453 -1993.5469 569.9015 296.42 -1739.20 67 -1423.9768 -1966.1213 542.1445 281.98 -1326.08 68 -1423.0085 -1991.3737 568.3652 295.62 55.15 69 -1419.5374 -1968.3091 548.7717 285.43 586.05 70 -1421.5496 -1989.1545 567.6049 295.22 -389.45 71 -1418.6281 -1981.3243 562.6962 292.67 -2269.55 72 -1418.5886 -1983.3033 564.7147 293.72 -1088.87 73 -1424.4103 -1999.1359 574.7257 298.93 166.06 74 -1426.4556 -1984.9340 558.4784 290.48 847.55 75 -1426.1434 -2019.3166 593.1732 308.52 -843.71 76 -1423.5820 -1990.8555 567.2735 295.05 -2168.25 77 -1424.3915 -2021.8529 597.4614 310.75 -1071.88 78 -1422.7060 -2002.8553 580.1493 301.75 -35.36 79 -1422.0526 -1997.1330 575.0804 299.11 653.43 80 -1426.4596 -2014.8358 588.3763 306.03 -1444.88 81 -1430.2297 -1982.3026 552.0730 287.15 -1859.09 82 -1429.2985 -2011.4696 582.1711 302.80 -687.10 83 -1425.6206 -1967.4408 541.8202 281.81 950.26 84 -1426.2108 -1979.0862 552.8754 287.56 1324.67 85 -1426.0373 -1966.9691 540.9318 281.35 -809.76 86 -1420.8419 -1971.6755 550.8335 286.50 -829.28 87 -1417.6804 -1982.0315 564.3512 293.53 -73.94 88 -1414.2081 -1957.0974 542.8893 282.37 1665.87 89 -1420.3724 -1987.0839 566.7115 294.76 756.31 90 -1420.4957 -1970.5966 550.1009 286.12 -1122.01 91 -1416.8416 -2008.4980 591.6564 307.73 -1069.72 92 -1415.1381 -1994.1939 579.0558 301.18 203.13 93 -1416.4408 -2003.9906 587.5498 305.60 1666.39 94 -1415.1828 -2010.8242 595.6414 309.81 156.00 95 -1422.2097 -2007.4009 585.1912 304.37 -1268.19 96 -1422.3660 -2028.4760 606.1100 315.25 -1336.65 97 -1423.6417 -2012.0105 588.3687 306.02 438.31 98 -1425.9983 -2019.4782 593.4799 308.68 1018.84 99 -1423.4029 -2010.4328 587.0299 305.33 -492.26 100 -1422.4357 -2016.0906 593.6549 308.77 -1666.41 Average Values for the Last 100 Out of 100 Dynamics Steps Simulation Time 0.2000 Picosecond Total Energy -1431.0032 Kcal/mole (+/- 16.0509) Potential Energy -1998.3358 Kcal/mole (+/- 19.3094) Kinetic Energy 567.3326 Kcal/mole (+/- 15.4654) Temperature 295.08 Kelvin (+/- 8.04) Pressure -626.04 Atmosphere (+/- 1474.77) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 100 Dynamics Steps Current Time 0.2000 Picosecond Current Potential -2016.0906 Kcal/mole Current Kinetic 593.6549 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 -1420.3904 -2004.3788 583.9884 303.75 -1078.23 102 -1421.5908 -1997.1131 575.5223 299.34 984.87 103 -1418.0555 -1993.7535 575.6980 299.43 1244.28 104 -1418.3258 -1994.3857 576.0599 299.62 -293.57 105 -1421.8349 -1999.2057 577.3708 300.30 -1819.81 106 -1420.5168 -1992.5309 572.0140 297.52 -1042.43 107 -1418.2273 -2007.4162 589.1888 306.45 804.20 108 -1414.9647 -2000.8894 585.9246 304.75 1227.65 109 -1422.2005 -2016.2842 594.0836 309.00 -548.53 110 -1419.6529 -2010.4586 590.8057 307.29 -2146.52 111 -1415.1846 -2001.4885 586.3040 304.95 -898.15 112 -1411.2143 -2000.1160 588.9017 306.30 1308.08 113 -1410.9460 -1996.9066 585.9606 304.77 1995.43 114 -1408.9484 -2005.5120 596.5636 310.29 -465.00 115 -1409.5103 -1987.0518 577.5415 300.39 -2201.50 116 -1406.0833 -1996.1614 590.0781 306.91 -598.67 117 -1409.2284 -1988.8122 579.5838 301.46 1781.59 118 -1412.7198 -1997.2910 584.5712 304.05 2020.25 119 -1417.6123 -1997.1455 579.5332 301.43 -1057.44 120 -1420.1975 -1992.0375 571.8400 297.43 -2456.39 121 -1416.1291 -1999.7220 583.5930 303.54 -312.20 122 -1415.9905 -1984.9773 568.9868 295.94 2660.46 123 -1417.7843 -2011.4519 593.6676 308.78 1611.37 124 -1416.7774 -1999.7827 583.0053 303.23 -2130.98 125 -1417.5329 -2001.1949 583.6620 303.58 -2542.71 126 -1422.7946 -2008.9200 586.1254 304.86 377.83 127 -1423.6177 -2005.7651 582.1473 302.79 2947.17 128 -1425.3200 -2016.4432 591.1232 307.46 784.77 129 -1429.4643 -2003.4109 573.9465 298.52 -2430.62 130 -1424.6418 -2015.6183 590.9765 307.38 -2021.58 131 -1425.6974 -2000.4605 574.7631 298.95 1503.72 132 -1430.0950 -2011.2224 581.1274 302.26 2990.19 133 -1434.6342 -2005.3085 570.6743 296.82 -558.99 134 -1434.2110 -2006.8773 572.6663 297.86 -2725.57 135 -1433.2865 -2015.4699 582.1834 302.81 -890.30 136 -1428.4699 -2001.4443 572.9745 298.02 2446.64 137 -1422.0321 -2017.3032 595.2711 309.61 2112.81 138 -1426.2994 -1998.4770 572.1776 297.60 -1330.60 139 -1431.3128 -2014.1155 582.8027 303.13 -2520.78 140 -1428.5943 -2021.1792 592.5849 308.22 -158.49 141 -1431.9947 -2011.9420 579.9473 301.64 2585.01 142 -1433.6698 -2018.1047 584.4348 303.98 1096.39 143 -1439.4944 -2002.5117 563.0173 292.84 -1722.49 144 -1434.2417 -2011.2981 577.0564 300.14 -1713.44 145 -1434.1247 -2002.8965 568.7718 295.83 1034.49 146 -1434.4050 -2007.9463 573.5414 298.31 2716.32 147 -1438.2475 -2002.8907 564.6431 293.68 328.66 148 -1440.1535 -2003.3583 563.2048 292.94 -2005.01 149 -1441.6431 -2020.6590 579.0159 301.16 -1497.62 150 -1440.0195 -2017.9714 577.9519 300.61 1508.33 Instantaneous Values for Frame Saved at 150 Dynamics Steps Current Time 0.3000 Picosecond Current Potential -2017.9714 Kcal/mole Current Kinetic 577.9519 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 -1439.0224 -2034.9089 595.8865 309.93 2155.47 152 -1437.1520 -2018.8074 581.6554 302.53 -808.11 153 -1435.6629 -2027.8865 592.2235 308.03 -2877.78 154 -1434.6588 -2030.3900 595.7312 309.85 -1283.05 155 -1433.0790 -2025.4658 592.3868 308.11 2187.16 156 -1433.3925 -2019.9136 586.5210 305.06 1866.12 157 -1432.3072 -1996.2232 563.9160 293.31 -1399.09 158 -1432.7641 -1999.0776 566.3135 294.55 -2838.26 159 -1433.0483 -1990.1514 557.1031 289.76 302.26 160 -1433.9763 -2005.7316 571.7553 297.38 3431.62 161 -1433.2215 -1986.2832 553.0617 287.66 1415.13 162 -1434.3589 -1984.8071 550.4482 286.30 -2166.82 163 -1433.1624 -1996.5090 563.3466 293.01 -2378.77 164 -1433.2813 -1992.6609 559.3797 290.95 1698.74 165 -1434.6465 -2016.0050 581.3585 302.38 3293.52 166 -1435.2052 -1993.3402 558.1349 290.30 15.98 167 -1435.9020 -2004.3665 568.4644 295.67 -3287.70 168 -1429.8065 -2000.1253 570.3188 296.64 -1955.66 169 -1426.8448 -2002.1605 575.3157 299.24 2638.48 170 -1426.4811 -2013.7244 587.2432 305.44 2550.17 171 -1428.7787 -1994.7328 565.9541 294.37 -1284.89 172 -1430.8425 -2015.0445 584.2019 303.86 -3712.54 173 -1430.3132 -2003.2794 572.9661 298.01 -1107.59 174 -1429.3216 -2022.6136 593.2920 308.59 2857.93 175 -1431.9820 -2011.1519 579.1699 301.24 1446.27 176 -1435.5900 -2002.1844 566.5944 294.70 -2130.64 177 -1433.4874 -2014.6675 581.1801 302.29 -3610.39 178 -1431.0270 -1993.2173 562.1903 292.41 -144.97 179 -1431.7563 -2018.8105 587.0541 305.34 2602.24 180 -1434.2245 -1998.3498 564.1253 293.41 378.00 181 -1437.9892 -2001.5021 563.5130 293.10 -2776.40 182 -1434.8801 -2013.5688 578.6887 300.99 -3016.39 183 -1431.8584 -2000.1032 568.2449 295.56 659.64 184 -1432.7196 -2021.5748 588.8551 306.28 2105.45 185 -1431.6096 -1996.7754 565.1657 293.96 -473.77 186 -1434.3006 -2005.0055 570.7049 296.84 -2955.36 187 -1431.3193 -2005.2890 573.9697 298.54 -2100.61 188 -1428.7212 -1996.5258 567.8046 295.33 1505.81 189 -1430.1528 -2004.4357 574.2829 298.70 1859.28 190 -1435.0503 -1985.5877 550.5374 286.35 -712.95 191 -1436.1075 -2000.0769 563.9694 293.33 -2664.21 192 -1432.5787 -1991.0570 558.4783 290.48 -1150.58 193 -1431.0803 -1998.9223 567.8419 295.35 2213.04 194 -1430.9263 -1999.8761 568.9498 295.92 1597.40 195 -1432.2474 -1991.4855 559.2381 290.87 -1312.30 196 -1431.5235 -2013.8860 582.3625 302.90 -3021.89 197 -1428.1177 -1991.1942 563.0764 292.87 -649.00 198 -1427.6547 -2005.9312 578.2765 300.78 2339.06 199 -1427.3170 -1994.1236 566.8066 294.81 999.76 200 -1430.9453 -1996.4893 565.5440 294.15 -2117.86 Average Values for the Last 100 Out of 200 Dynamics Steps Simulation Time 0.4000 Picosecond Total Energy -1428.1248 Kcal/mole (+/- 8.0960) Potential Energy -2004.4366 Kcal/mole (+/- 10.6420) Kinetic Energy 576.3118 Kcal/mole (+/- 11.1310) Temperature 299.75 Kelvin (+/- 5.79) Pressure -129.16 Atmosphere (+/- 1948.58) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 200 Dynamics Steps Current Time 0.4000 Picosecond Current Potential -1996.4893 Kcal/mole Current Kinetic 565.5440 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 -1432.7995 -2008.0996 575.3001 299.23 -3405.03 202 -1431.9797 -1989.2540 557.2743 289.85 -200.83 203 -1437.2140 -2009.6796 572.4656 297.75 2158.16 204 -1438.2203 -1986.3931 548.1727 285.12 506.19 205 -1438.7154 -2001.5992 562.8839 292.77 -2593.62 206 -1439.9885 -2002.3343 562.3457 292.49 -3201.83 207 -1437.9232 -1992.6031 554.6799 288.50 514.24 208 -1436.8200 -1997.1291 560.3091 291.43 2236.61 209 -1437.5673 -1975.3881 537.8208 279.73 288.45 210 -1444.3185 -1997.6002 553.2818 287.77 -2921.01 211 -1443.7253 -1981.1044 537.3791 279.50 -2446.41 212 -1444.2345 -1994.7654 550.5309 286.34 1284.81 213 -1438.5227 -1988.1110 549.5883 285.85 2007.34 214 -1440.8186 -1987.2569 546.4383 284.22 -437.54 215 -1441.0326 -2007.6693 566.6367 294.72 -3296.80 216 -1440.0611 -1994.5191 554.4579 288.39 -1819.25 217 -1440.9720 -2018.7212 577.7491 300.50 1420.64 218 -1441.9723 -1998.8144 556.8422 289.63 1561.92 219 -1446.8519 -2008.2866 561.4347 292.02 -1145.71 220 -1450.9641 -2017.2442 566.2802 294.54 -3423.30 221 -1450.8917 -2003.4007 552.5090 287.37 -1182.25 222 -1447.5474 -2015.6735 568.1261 295.50 1527.09 223 -1448.4168 -1990.5105 542.0937 281.96 1171.80 224 -1449.8674 -1996.9376 547.0702 284.54 -1761.71 225 -1449.3105 -1985.9226 536.6122 279.10 -3153.57 226 -1450.7069 -1988.5725 537.8656 279.76 -166.60 227 -1451.1954 -1984.8672 533.6718 277.58 2073.14 228 -1450.8597 -1968.3193 517.4596 269.14 912.41 229 -1448.0736 -1983.3790 535.3054 278.42 -2337.51 230 -1447.6791 -1973.9951 526.3161 273.75 -2442.30 231 -1448.6623 -1995.5976 546.9353 284.47 786.72 232 -1445.4368 -1995.8712 550.4344 286.29 2010.54 233 -1443.6109 -1991.7486 548.1377 285.10 -200.93 234 -1441.4471 -1999.1243 557.6771 290.06 -3276.67 235 -1439.6459 -1993.1914 553.5454 287.91 -2270.96 236 -1438.9885 -2007.5272 568.5387 295.71 1220.44 237 -1439.6657 -1994.6949 555.0291 288.68 1921.10 238 -1441.0869 -1993.7478 552.6609 287.45 -1223.11 239 -1441.4891 -1992.4782 550.9891 286.58 -3987.13 240 -1439.0264 -1991.1650 552.1386 287.18 -1838.30 241 -1438.3076 -2010.9041 572.5965 297.82 1358.38 242 -1440.9262 -2002.6469 561.7207 292.16 966.64 243 -1443.0486 -2008.4259 565.3773 294.07 -2757.06 244 -1444.6875 -1998.2163 553.5288 287.90 -4676.51 245 -1444.8528 -2001.1996 556.3468 289.37 -1397.74 246 -1445.8663 -2002.2798 556.4135 289.40 1641.56 247 -1452.7747 -1978.5499 525.7753 273.47 239.04 248 -1454.4803 -1993.2304 538.7501 280.22 -4034.54 249 -1453.0825 -1981.1678 528.0853 274.67 -4585.22 250 -1452.5918 -2002.7795 550.1877 286.17 -639.33 Instantaneous Values for Frame Saved at 250 Dynamics Steps Current Time 0.5000 Picosecond Current Potential -2002.7795 Kcal/mole Current Kinetic 550.1877 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 -1450.4553 -1998.1274 547.6721 284.86 1380.42 252 -1453.3540 -1993.6014 540.2475 281.00 -949.68 253 -1448.5749 -1999.3929 550.8180 286.49 -4949.62 254 -1445.6108 -1995.1264 549.5156 285.82 -3915.35 255 -1444.8541 -2017.2664 572.4123 297.73 235.74 256 -1442.7444 -1991.6454 548.9009 285.50 1596.69 257 -1446.9496 -1992.9293 545.9798 283.98 -1759.43 258 -1442.6817 -1984.8824 542.2007 282.01 -5087.19 259 -1437.4404 -1995.9801 558.5397 290.51 -2743.09 260 -1435.9221 -2006.4885 570.5664 296.76 1219.94 261 -1434.9305 -1994.1638 559.2333 290.87 1448.01 262 -1439.2992 -1998.4256 559.1264 290.81 -2898.00 263 -1441.3427 -1994.5078 553.1651 287.71 -4972.81 264 -1432.5987 -2012.9936 580.3949 301.88 -1473.11 265 -1431.5355 -2000.8735 569.3380 296.13 2245.01 266 -1428.6379 -1994.4817 565.8438 294.31 757.78 267 -1430.1532 -1974.5378 544.3845 283.15 -3978.84 268 -1425.7009 -1981.6411 555.9402 289.16 -4256.24 269 -1421.4345 -1985.8668 564.4323 293.57 51.71 270 -1419.6188 -1975.8431 556.2243 289.31 2891.88 271 -1421.2411 -1973.0937 551.8526 287.03 -380.41 272 -1422.8312 -1960.7088 537.8775 279.76 -4447.93 273 -1421.8221 -1988.9215 567.0994 294.96 -3548.31 274 -1418.9974 -1984.4673 565.4699 294.11 1267.71 275 -1422.9666 -1990.4398 567.4732 295.16 2649.93 276 -1423.5830 -1970.0467 546.4638 284.23 -1725.14 277 -1423.3974 -1979.7522 556.3548 289.37 -4631.08 278 -1421.0975 -1984.5710 563.4734 293.08 -2380.60 279 -1418.7125 -1973.1894 554.4768 288.40 2629.54 280 -1425.1726 -1978.2935 553.1209 287.69 2279.49 281 -1426.6059 -1955.6862 529.0803 275.19 -2267.22 282 -1428.1510 -1992.4105 564.2595 293.48 -4055.62 283 -1426.5826 -1993.2413 566.6586 294.73 -731.38 284 -1424.1098 -1993.4027 569.2928 296.10 3168.48 285 -1426.5657 -2000.3111 573.7454 298.42 1148.46 286 -1426.5271 -1992.9047 566.3776 294.59 -2968.70 287 -1424.7888 -2015.7254 590.9366 307.36 -3344.15 288 -1422.9345 -2000.9783 578.0438 300.65 529.27 289 -1422.5597 -1991.2116 568.6519 295.77 2707.36 290 -1429.7799 -1971.2295 541.4496 281.62 -159.07 291 -1431.8840 -1977.1658 545.2819 283.61 -2930.36 292 -1430.1235 -1990.7488 560.6253 291.59 -2145.79 293 -1431.2849 -1979.1474 547.8625 284.96 1407.57 294 -1428.1359 -1987.5406 559.4047 290.96 1934.88 295 -1430.6444 -1977.7050 547.0606 284.54 -1233.87 296 -1431.5106 -2010.2833 578.7726 301.03 -3236.15 297 -1435.4392 -2014.8178 579.3786 301.35 -1951.49 298 -1431.7885 -2006.4056 574.6171 298.87 1158.85 299 -1431.7622 -2003.6666 571.9044 297.46 661.93 300 -1430.5339 -1986.7883 556.2545 289.32 -1861.61 Average Values for the Last 100 Out of 300 Dynamics Steps Simulation Time 0.6000 Picosecond Total Energy -1437.3430 Kcal/mole (+/- 9.7289) Potential Energy -1992.9633 Kcal/mole (+/- 12.5981) Kinetic Energy 555.6203 Kcal/mole (+/- 13.5396) Temperature 288.99 Kelvin (+/- 7.04) Pressure -866.27 Atmosphere (+/- 2290.90) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 300 Dynamics Steps Current Time 0.6000 Picosecond Current Potential -1986.7883 Kcal/mole Current Kinetic 556.2545 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 -1426.4504 -2009.9263 583.4758 303.48 -2825.15 302 -1426.0917 -1999.6672 573.5755 298.33 -629.22 303 -1422.8424 -1995.6521 572.8097 297.93 1838.13 304 -1427.0852 -1983.5462 556.4610 289.43 597.67 305 -1426.7766 -1990.6847 563.9081 293.30 -1763.09 306 -1425.6053 -2010.2860 584.6807 304.11 -2354.06 307 -1423.4949 -2003.5970 580.1021 301.72 -71.86 308 -1425.5834 -2008.4930 582.9096 303.19 1162.41 309 -1426.5639 -1986.1713 559.6074 291.06 -488.17 310 -1430.2914 -1998.3511 568.0596 295.46 -2281.10 311 -1431.2697 -2005.4771 574.2074 298.66 -1940.62 312 -1433.6097 -1997.1699 563.5602 293.12 524.07 313 -1436.5968 -1993.0244 556.4277 289.41 952.28 314 -1436.8349 -1978.4858 541.6509 281.73 -663.30 315 -1438.8926 -2002.9167 564.0241 293.36 -1956.19 316 -1436.7991 -2004.2976 567.4986 295.17 -996.54 317 -1441.2647 -2007.9512 566.6865 294.75 657.48 318 -1442.5619 -2000.0486 557.4867 289.96 128.83 319 -1447.1934 -1999.6535 552.4601 287.35 -1327.99 320 -1445.5629 -2017.8940 572.3311 297.68 -1746.95 321 -1441.4151 -2020.1533 578.7382 301.02 -303.95 322 -1440.9348 -2023.6126 582.6778 303.06 470.83 323 -1440.1846 -2003.8829 563.6983 293.19 -507.13 324 -1437.4650 -2006.4247 568.9598 295.93 -1564.80 325 -1435.7578 -2001.8125 566.0548 294.42 -1263.87 326 -1436.9652 -1999.5206 562.5553 292.60 206.23 327 -1440.3491 -1988.5925 548.2434 285.15 293.50 328 -1442.6462 -1981.2290 538.5828 280.13 -730.62 329 -1440.8245 -1991.7741 550.9496 286.56 -1394.74 330 -1436.0481 -2002.3709 566.3228 294.56 -475.83 331 -1431.5155 -2016.0369 584.5215 304.02 413.33 332 -1430.7591 -2007.3963 576.6372 299.92 -67.14 333 -1430.8713 -2022.0890 591.2177 307.51 -1316.58 334 -1428.7060 -2027.2276 598.5215 311.31 -1748.78 335 -1429.2857 -2031.6823 602.3966 313.32 -556.29 336 -1429.0381 -2024.3572 595.3190 309.64 72.17 337 -1430.9693 -2009.5151 578.5459 300.92 -647.05 338 -1431.3383 -2007.4421 576.1038 299.65 -1968.19 339 -1425.3917 -2002.7605 577.3688 300.30 -1609.49 340 -1426.8567 -2005.8215 578.9648 301.13 -197.64 341 -1433.7351 -1999.2166 565.4815 294.12 192.09 342 -1432.9282 -1993.9666 561.0384 291.81 -931.04 343 -1431.3303 -1998.4238 567.0935 294.96 -2094.85 344 -1429.3917 -2013.6093 584.2177 303.87 -1754.82 345 -1427.8180 -2001.6291 573.8111 298.45 -604.41 346 -1427.4400 -1995.5020 568.0621 295.46 -212.86 347 -1428.1594 -1994.2832 566.1239 294.45 -1412.13 348 -1426.3223 -1988.8586 562.5363 292.59 -2097.81 349 -1428.2665 -1995.0000 566.7335 294.77 -1335.02 350 -1427.3217 -1986.5751 559.2534 290.88 -99.71 Instantaneous Values for Frame Saved at 350 Dynamics Steps Current Time 0.7000 Picosecond Current Potential -1986.5751 Kcal/mole Current Kinetic 559.2534 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 -1427.7838 -1987.7520 559.9682 291.25 -157.94 352 -1425.4783 -1986.3224 560.8442 291.71 -1170.31 353 -1427.1819 -1994.1069 566.9250 294.87 -1776.21 354 -1426.8940 -1994.7936 567.8996 295.38 -1393.89 355 -1428.6009 -1993.2126 564.6116 293.67 -382.67 356 -1421.4867 -1988.8403 567.3536 295.09 -316.14 357 -1415.9332 -1988.1991 572.2659 297.65 -1119.17 358 -1416.5918 -2000.4367 583.8449 303.67 -1749.37 359 -1419.2123 -1989.4489 570.2366 296.59 -1376.62 360 -1415.9931 -1994.4592 578.4660 300.87 -540.81 361 -1418.4835 -1991.1784 572.6948 297.87 -531.98 362 -1413.7071 -1995.6845 581.9774 302.70 -1206.72 363 -1415.9662 -2002.1630 586.1968 304.89 -2055.49 364 -1417.4991 -1999.3665 581.8675 302.64 -1739.84 365 -1422.6408 -1994.2796 571.6387 297.32 -1492.40 366 -1423.3779 -1993.3095 569.9316 296.43 -1303.56 367 -1422.6124 -2006.4488 583.8364 303.67 -1840.36 368 -1424.1775 -1983.7250 559.5475 291.03 -2239.30 369 -1422.4252 -1994.2621 571.8370 297.43 -1871.10 370 -1421.5785 -1967.7509 546.1724 284.08 -1620.27 371 -1419.6090 -1971.5673 551.9583 287.09 -976.18 372 -1417.9864 -1990.6595 572.6731 297.86 -1404.01 373 -1417.6134 -1970.9271 553.3137 287.79 -1642.06 374 -1417.2624 -1990.5494 573.2871 298.18 -1956.52 375 -1413.4321 -1969.2351 555.8029 289.09 -1418.77 376 -1413.0043 -1981.7601 568.7558 295.82 -854.95 377 -1413.3442 -1979.1047 565.7605 294.27 -1302.76 378 -1412.4042 -1982.9904 570.5862 296.78 -1421.86 379 -1412.3760 -1979.9752 567.5992 295.22 -2162.54 380 -1412.3396 -1966.5024 554.1628 288.23 -1186.72 381 -1411.4123 -1992.3225 580.9101 302.15 -891.33 382 -1411.9321 -1964.3058 552.3736 287.30 -1424.78 383 -1411.9981 -1997.0122 585.0141 304.28 -1810.75 384 -1412.9631 -1967.6364 554.6733 288.50 -2161.70 385 -1409.8834 -1970.2844 560.4010 291.48 -912.85 386 -1414.6546 -1987.8309 573.1763 298.12 -1327.41 387 -1417.2178 -1958.1255 540.9077 281.34 -1495.23 388 -1416.5132 -1996.1544 579.6412 301.49 -2349.78 389 -1414.8298 -1953.0366 538.2068 279.93 -1852.82 390 -1417.2814 -1977.9717 560.6902 291.63 -521.03 391 -1419.3776 -1963.8498 544.4722 283.19 -1132.61 392 -1418.7574 -1972.6964 553.9390 288.12 -1431.07 393 -1419.0677 -1989.5273 570.4596 296.71 -2606.06 394 -1416.4824 -1968.3424 551.8600 287.04 -1351.90 395 -1415.3513 -2010.9217 595.5704 309.77 -1148.76 396 -1418.0350 -1975.2051 557.1701 289.80 -1743.12 397 -1417.7667 -2016.9629 599.1962 311.66 -2180.55 398 -1418.9596 -1991.2976 572.3380 297.69 -2909.68 399 -1413.2087 -1989.1641 575.9554 299.57 -1332.91 400 -1416.4474 -1992.3955 575.9482 299.56 -1435.29 Average Values for the Last 100 Out of 400 Dynamics Steps Simulation Time 0.8000 Picosecond Total Energy -1425.2054 Kcal/mole (+/- 9.2059) Potential Energy -1993.9811 Kcal/mole (+/- 15.4260) Kinetic Energy 568.7757 Kcal/mole (+/- 13.2858) Temperature 295.83 Kelvin (+/- 6.91) Pressure -1086.60 Atmosphere (+/- 908.11) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 400 Dynamics Steps Current Time 0.8000 Picosecond Current Potential -1992.3955 Kcal/mole Current Kinetic 575.9482 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 -1416.4636 -1956.9639 540.5003 281.13 -1401.95 402 -1413.7018 -1987.9945 574.2928 298.70 -2535.08 403 -1411.2604 -1947.3364 536.0760 278.83 -2296.22 404 -1415.6987 -1967.7371 552.0384 287.13 -1044.54 405 -1416.8018 -1957.0316 540.2299 280.99 -1379.56 406 -1415.6804 -1967.1781 551.4977 286.85 -1673.38 407 -1417.8839 -1980.9522 563.0684 292.87 -3045.46 408 -1416.5518 -1965.6691 549.1173 285.61 -2259.28 409 -1417.8186 -1995.5726 577.7540 300.50 -1386.43 410 -1415.1213 -1967.4644 552.3431 287.29 -1443.18 411 -1413.9398 -1993.1666 579.2268 301.27 -2219.49 412 -1420.9355 -1980.7933 559.8578 291.20 -3448.24 413 -1418.9926 -1967.5240 548.5314 285.30 -2242.64 414 -1416.0388 -1977.7223 561.6836 292.14 -1491.86 415 -1416.5518 -1960.8441 544.2923 283.10 -1368.84 416 -1419.7899 -1991.8924 572.1026 297.56 -2695.15 417 -1419.1803 -1978.4758 559.2955 290.90 -3544.11 418 -1419.9708 -1987.2562 567.2854 295.06 -2404.68 419 -1417.4352 -1998.5429 581.1077 302.25 -1776.84 420 -1417.2892 -1999.3071 582.0179 302.72 -1843.41 421 -1419.4005 -2011.4776 592.0771 307.95 -3293.94 422 -1413.1075 -1987.0036 573.8961 298.50 -3520.87 423 -1413.5661 -1989.4814 575.9152 299.55 -2354.20 424 -1413.2283 -1971.8261 558.5978 290.54 -1564.14 425 -1415.7952 -1978.7893 562.9941 292.83 -1731.29 426 -1417.5309 -1978.9126 561.3816 291.99 -3220.68 427 -1414.2408 -1964.0249 549.7841 285.96 -3076.37 428 -1421.9303 -1978.0588 556.1285 289.26 -1773.36 429 -1426.5588 -1979.4142 552.8554 287.55 -1068.50 430 -1433.7683 -1999.6027 565.8344 294.30 -2137.89 431 -1437.6418 -2001.3395 563.6978 293.19 -3532.00 432 -1433.0240 -1996.1994 563.1754 292.92 -2777.08 433 -1436.0864 -1998.3430 562.2566 292.44 -1219.03 434 -1434.3557 -2002.6534 568.2977 295.59 -789.94 435 -1435.3657 -2007.0070 571.6413 297.32 -2600.54 436 -1435.8462 -1997.3232 561.4770 292.04 -3711.59 437 -1438.7447 -1997.4127 558.6681 290.58 -2151.14 438 -1438.2686 -1993.3987 555.1301 288.74 -99.68 439 -1440.1146 -2003.3704 563.2558 292.96 -387.09 440 -1441.1716 -2000.3557 559.1841 290.84 -2717.21 441 -1439.8415 -1993.9253 554.0838 288.19 -3349.77 442 -1438.0164 -2002.0731 564.0566 293.38 -1294.85 443 -1436.0643 -1996.7294 560.6652 291.62 856.87 444 -1438.0864 -2007.2601 569.1737 296.04 -431.94 445 -1439.0851 -2005.2965 566.2114 294.50 -3281.01 446 -1437.9559 -2008.7766 570.8208 296.90 -3167.09 447 -1433.8125 -2008.2440 574.4314 298.78 -299.42 448 -1432.5952 -2003.5546 570.9594 296.97 1324.80 449 -1439.5885 -2002.1001 562.5115 292.58 -1080.61 450 -1440.5929 -1997.8615 557.2686 289.85 -3618.77 Instantaneous Values for Frame Saved at 450 Dynamics Steps Current Time 0.9000 Picosecond Current Potential -1997.8615 Kcal/mole Current Kinetic 557.2686 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 -1438.2632 -2004.4272 566.1640 294.48 -2518.69 452 -1434.7260 -1995.1049 560.3789 291.47 705.73 453 -1435.9080 -1998.5142 562.6061 292.62 1331.10 454 -1437.5314 -1989.4752 551.9438 287.08 -1739.94 455 -1438.2338 -1991.3614 553.1276 287.69 -3443.29 456 -1436.6079 -2003.2366 566.6287 294.72 -1398.37 457 -1437.5186 -1995.1316 557.6130 290.03 1575.90 458 -1441.9292 -2002.6368 560.7076 291.64 791.71 459 -1445.5818 -1992.4786 546.8967 284.45 -2520.60 460 -1448.0600 -2005.4556 557.3956 289.91 -3497.26 461 -1442.8551 -2009.5894 566.7343 294.77 -988.15 462 -1444.2634 -2007.1310 562.8675 292.76 1539.65 463 -1448.2160 -2005.5469 557.3309 289.88 -35.26 464 -1445.9442 -2004.4573 558.5131 290.50 -3018.46 465 -1446.9151 -2019.4196 572.5046 297.77 -3292.54 466 -1446.5492 -2017.4326 570.8834 296.93 -471.86 467 -1451.1523 -2020.8756 569.7233 296.33 1034.92 468 -1452.1073 -2007.9461 555.8388 289.10 -817.54 469 -1453.0584 -2005.2039 552.1455 287.18 -2828.95 470 -1446.4308 -2006.7662 560.3354 291.44 -2077.10 471 -1443.8025 -2001.8501 558.0476 290.25 697.32 472 -1443.7981 -1988.3294 544.5313 283.22 1448.11 473 -1446.9943 -1983.1730 536.1787 278.88 -713.85 474 -1447.8933 -1992.8332 544.9399 283.44 -2426.81 475 -1445.0936 -1996.4749 551.3813 286.79 -1224.01 476 -1439.0772 -1992.9178 553.8406 288.07 1080.51 477 -1439.7049 -1983.8494 544.1445 283.02 940.35 478 -1439.5963 -1982.4834 542.8871 282.37 -1281.83 479 -1441.5022 -1994.9266 553.4245 287.85 -2226.47 480 -1433.7524 -2001.6184 567.8660 295.36 -513.85 481 -1426.6906 -1997.2352 570.5446 296.75 1307.97 482 -1427.4333 -1988.8058 561.3725 291.98 421.59 483 -1424.5318 -1984.0813 559.5495 291.03 -2000.75 484 -1426.9923 -1997.3559 570.3636 296.66 -2319.64 485 -1425.4645 -2000.9022 575.4376 299.30 -124.94 486 -1423.1943 -1994.2523 571.0581 297.02 1092.05 487 -1423.9918 -1981.7485 557.7567 290.10 -484.41 488 -1428.5471 -1975.9235 547.3764 284.70 -2360.30 489 -1429.6963 -1992.5140 562.8177 292.73 -1773.15 490 -1426.9456 -1995.1808 568.2352 295.55 556.00 491 -1429.5662 -1989.2271 559.6608 291.09 1065.76 492 -1426.4955 -1987.0143 560.5189 291.54 -1014.74 493 -1430.8178 -1990.9293 560.1115 291.33 -2471.56 494 -1427.4144 -2003.1574 575.7430 299.46 -1253.63 495 -1427.3808 -2002.4087 575.0280 299.09 951.56 496 -1425.7340 -2007.2911 581.5571 302.48 360.50 497 -1423.4967 -1988.5569 565.0602 293.90 -1914.93 498 -1422.6922 -2002.4340 579.7418 301.54 -2349.25 499 -1421.1388 -1995.6591 574.5203 298.82 -754.01 500 -1422.3164 -1988.8765 566.5602 294.68 1252.53 Average Values for the Last 100 Out of 500 Dynamics Steps Simulation Time 1.0000 Picosecond Total Energy -1430.8610 Kcal/mole (+/- 11.2784) Potential Energy -1992.5544 Kcal/mole (+/- 14.0778) Kinetic Energy 561.6934 Kcal/mole (+/- 10.7255) Temperature 292.15 Kelvin (+/- 5.58) Pressure -1372.72 Atmosphere (+/- 1497.46) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 500 Dynamics Steps Current Time 1.0000 Picosecond Current Potential -1988.8765 Kcal/mole Current Kinetic 566.5602 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 -1422.5057 -1993.3307 570.8250 296.90 -134.98 502 -1420.9325 -1974.8096 553.8771 288.08 -2358.02 503 -1424.9452 -2006.9440 581.9988 302.71 -2457.58 504 -1419.1952 -1985.1994 566.0042 294.39 -427.26 505 -1420.1977 -1995.4984 575.3007 299.23 740.17 506 -1423.5699 -1994.2496 570.6796 296.82 -1555.50 507 -1425.6209 -1990.0414 564.4205 293.57 -2931.13 508 -1426.4549 -2021.1075 594.6526 309.29 -2492.08 509 -1420.1881 -1997.0695 576.8814 300.05 -279.90 510 -1421.9443 -2016.0954 594.1511 309.03 -55.22 511 -1420.9884 -1994.4205 573.4322 298.26 -2269.18 512 -1420.4518 -2010.3813 589.9294 306.84 -2915.09 513 -1420.3878 -2012.8175 592.4296 308.14 -1882.34 514 -1420.0078 -1990.6137 570.6059 296.79 708.29 515 -1421.3579 -2003.1815 581.8236 302.62 161.26 516 -1419.3575 -1976.9949 557.6374 290.04 -1623.77 517 -1421.8752 -2010.7521 588.8769 306.29 -2083.89 518 -1424.1141 -1992.7284 568.6143 295.75 -696.96 519 -1423.9958 -1996.2625 572.2668 297.65 1577.75 520 -1427.7799 -1998.5903 570.8104 296.89 229.74 521 -1422.8082 -1982.4711 559.6630 291.09 -1497.51 522 -1421.4359 -2003.4689 582.0330 302.73 -1706.83 523 -1421.5718 -1968.3962 546.8244 284.42 754.29 524 -1427.7197 -1981.6366 553.9169 288.11 2619.52 525 -1430.5784 -1969.0954 538.5170 280.10 691.88 526 -1430.3444 -1967.3850 537.0406 279.33 -1026.19 527 -1428.2239 -1986.4109 558.1870 290.33 -769.31 528 -1427.4334 -1966.0071 538.5737 280.12 1880.60 529 -1429.6539 -1994.8142 565.1603 293.95 2295.37 530 -1428.3105 -1985.2561 556.9456 289.68 -109.34 531 -1426.1108 -2006.0087 579.8979 301.62 -1517.94 532 -1424.1755 -2006.8057 582.6302 303.04 -772.73 533 -1426.2164 -1998.4347 572.2183 297.62 1842.12 534 -1425.0246 -2011.4379 586.4133 305.01 1463.47 535 -1427.8376 -1997.2400 569.4023 296.16 -701.26 536 -1430.4714 -2020.8317 590.3604 307.06 -1667.51 537 -1424.0455 -1999.0755 575.0300 299.09 -49.29 538 -1418.9259 -1997.1093 578.1834 300.73 2278.71 539 -1419.7958 -2000.4009 580.6051 301.99 959.87 540 -1418.9102 -1993.9779 575.0677 299.11 -1315.03 541 -1418.9226 -2013.1933 594.2708 309.09 -1698.27 542 -1417.1626 -1998.5380 581.3753 302.39 381.49 543 -1417.5062 -2005.4441 587.9378 305.80 1814.37 544 -1417.0245 -2011.6024 594.5779 309.25 109.37 545 -1414.7457 -2008.7495 594.0038 308.96 -1678.70 546 -1416.6816 -2016.4208 599.7392 311.94 -1502.52 547 -1414.1514 -1999.8110 585.6596 304.62 541.53 548 -1409.6053 -2000.2624 590.6571 307.21 1342.24 549 -1414.0555 -1997.2317 583.1762 303.32 -486.38 550 -1409.1944 -1998.2618 589.0674 306.39 -1968.10 Instantaneous Values for Frame Saved at 550 Dynamics Steps Current Time 1.1000 Picosecond Current Potential -1998.2618 Kcal/mole Current Kinetic 589.0674 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 -1411.2675 -1994.9451 583.6776 303.58 -1552.64 552 -1411.2778 -1987.7644 576.4866 299.84 549.39 553 -1411.6537 -1989.6019 577.9482 300.60 1065.99 554 -1407.3444 -1978.9646 571.6202 297.31 -514.60 555 -1410.4486 -1983.0735 572.6249 297.84 -1728.57 556 -1410.3167 -1973.6034 563.2867 292.98 -1099.17 557 -1409.1679 -1976.3740 567.2061 295.02 672.70 558 -1411.2590 -1989.6495 578.3905 300.83 1049.21 559 -1414.2789 -1977.3851 563.1062 292.88 -192.06 560 -1413.5840 -1988.2496 574.6657 298.90 -1330.38 561 -1408.9454 -1985.6594 576.7140 299.96 -631.09 562 -1409.2943 -1991.4922 582.1979 302.81 1082.93 563 -1412.6858 -1991.6641 578.9783 301.14 1068.13 564 -1412.0500 -1979.8891 567.8391 295.35 -192.45 565 -1412.9143 -1981.0473 568.1330 295.50 -1287.35 566 -1412.2780 -1971.6731 559.3952 290.95 -22.01 567 -1411.7461 -1988.1879 576.4417 299.82 1693.08 568 -1413.0134 -1973.8853 560.8719 291.72 1386.16 569 -1414.5638 -1974.9729 560.4091 291.48 -74.30 570 -1408.8520 -1977.4223 568.5703 295.73 -1078.79 571 -1407.1356 -1977.5205 570.3849 296.67 622.52 572 -1405.1446 -1995.2678 590.1232 306.94 1842.98 573 -1400.9062 -1970.8959 569.9896 296.47 1014.17 574 -1399.4933 -1989.4915 589.9982 306.87 -775.73 575 -1404.1551 -1975.6122 571.4571 297.23 -1300.15 576 -1403.7656 -1984.7695 581.0039 302.19 982.35 577 -1404.8607 -1991.9260 587.0653 305.35 1556.67 578 -1403.8888 -1966.8605 562.9718 292.81 301.32 579 -1401.5310 -1985.0468 583.5158 303.50 -1534.08 580 -1398.6184 -1965.2300 566.6116 294.71 -894.90 581 -1400.2703 -1982.6024 582.3321 302.88 1376.24 582 -1397.9584 -1967.3207 569.3623 296.14 1558.22 583 -1396.2526 -1965.7612 569.5086 296.21 268.41 584 -1401.0565 -1978.4806 577.4241 300.33 -1522.13 585 -1398.8889 -1964.5892 565.7003 294.23 -120.71 586 -1398.7201 -1985.0523 586.3322 304.97 1817.83 587 -1403.9217 -1967.2233 563.3016 292.99 1659.10 588 -1405.2633 -1986.3803 581.1170 302.25 -132.68 589 -1400.4038 -1985.8849 585.4811 304.52 -1281.04 590 -1399.7913 -1994.1903 594.3990 309.16 500.21 591 -1400.8200 -1999.4947 598.6748 311.38 1897.75 592 -1403.6471 -1990.9565 587.3094 305.47 1355.43 593 -1400.3775 -2001.2602 600.8827 312.53 -844.14 594 -1398.8430 -1991.8420 592.9990 308.43 -996.81 595 -1401.3861 -1989.4751 588.0890 305.88 1005.99 596 -1398.0794 -1961.3306 563.2512 292.96 2200.52 597 -1400.0491 -1968.6088 568.5597 295.72 961.85 598 -1401.0901 -1961.1506 560.0605 291.30 -865.78 599 -1400.0348 -1965.4825 565.4476 294.10 -119.62 600 -1401.4747 -1969.9278 568.4531 295.67 1591.91 Average Values for the Last 100 Out of 600 Dynamics Steps Simulation Time 1.2000 Picosecond Total Energy -1413.6928 Kcal/mole (+/- 9.8920) Potential Energy -1988.8201 Kcal/mole (+/- 14.5647) Kinetic Energy 575.1272 Kcal/mole (+/- 13.3286) Temperature 299.14 Kelvin (+/- 6.93) Pressure -92.48 Atmosphere (+/- 1359.79) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 600 Dynamics Steps Current Time 1.2000 Picosecond Current Potential -1969.9278 Kcal/mole Current Kinetic 568.4531 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 -1400.3100 -1967.8126 567.5026 295.17 1923.53 602 -1403.2333 -1974.9737 571.7405 297.38 20.22 603 -1397.3042 -1982.1888 584.8846 304.21 -832.15 604 -1399.4483 -1995.1068 595.6584 309.82 195.13 605 -1398.1726 -1982.2354 584.0629 303.78 1811.44 606 -1393.8039 -1987.5205 593.7165 308.81 1730.00 607 -1395.1591 -1981.4053 586.2461 304.92 -93.99 608 -1399.8759 -1988.8740 588.9981 306.35 -511.60 609 -1397.1976 -1992.1349 594.9372 309.44 805.11 610 -1399.9709 -1979.7837 579.8128 301.57 2373.40 611 -1404.1548 -1995.2445 591.0897 307.44 1508.18 612 -1408.8765 -1991.2511 582.3746 302.91 -396.37 613 -1409.5704 -2007.9828 598.4123 311.25 -398.64 614 -1407.4401 -1998.6428 591.2027 307.50 1251.19 615 -1407.8796 -1988.9199 581.0403 302.21 2462.72 616 -1411.0473 -1991.6789 580.6317 302.00 894.15 617 -1408.3254 -1983.7153 575.3899 299.27 -499.60 618 -1408.9288 -1994.4700 585.5412 304.55 -6.93 619 -1409.1383 -1978.8049 569.6666 296.30 1742.54 620 -1414.2890 -1974.2593 559.9703 291.25 2210.75 621 -1416.5724 -1981.3596 564.7872 293.76 293.79 622 -1422.0573 -1983.5963 561.5390 292.07 -513.88 623 -1417.1891 -1999.7007 582.5116 302.98 550.44 624 -1415.4629 -1978.7259 563.2630 292.97 1883.60 625 -1415.0898 -1982.9788 567.8890 295.37 1748.49 626 -1419.6674 -1982.1458 562.4784 292.56 39.11 627 -1419.2360 -1986.4685 567.2326 295.03 23.45 628 -1416.9327 -1994.2735 577.3408 300.29 971.14 629 -1416.2514 -1969.1991 552.9477 287.60 1881.31 630 -1416.5815 -1981.1548 564.5733 293.65 1222.37 631 -1413.4334 -1979.6114 566.1781 294.48 30.76 632 -1416.7759 -1995.6868 578.9108 301.11 264.20 633 -1422.6543 -1998.6280 575.9737 299.58 1212.50 634 -1420.0297 -1993.3087 573.2790 298.18 1782.48 635 -1420.8037 -1998.7838 577.9801 300.62 646.62 636 -1419.4553 -2006.6515 587.1962 305.41 -228.78 637 -1419.5166 -2010.2707 590.7541 307.27 -189.70 638 -1421.2137 -1991.8696 570.6560 296.81 444.52 639 -1419.4767 -1987.5812 568.1044 295.48 666.92 640 -1419.6565 -1975.6257 555.9692 289.17 -61.06 641 -1422.5143 -1986.1124 563.5981 293.14 -550.65 642 -1422.6617 -1986.8065 564.1448 293.43 -434.07 643 -1422.8180 -1980.9209 558.1029 290.28 285.96 644 -1420.3332 -1988.2166 567.8834 295.37 191.47 645 -1420.5676 -1985.3012 564.7337 293.73 -236.42 646 -1423.1569 -2002.7186 579.5616 301.44 -706.30 647 -1421.6929 -1996.7638 575.0709 299.11 -764.42 648 -1418.4393 -1992.9041 574.4648 298.79 -236.62 649 -1420.2248 -1986.0214 565.7966 294.28 -405.17 650 -1422.0094 -1986.6558 564.6464 293.69 -420.84 Instantaneous Values for Frame Saved at 650 Dynamics Steps Current Time 1.3000 Picosecond Current Potential -1986.6558 Kcal/mole Current Kinetic 564.6464 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 -1426.6748 -1998.8465 572.1717 297.60 -917.04 652 -1429.6368 -1972.2030 542.5662 282.20 -608.65 653 -1428.7339 -1995.2400 566.5061 294.65 -414.97 654 -1424.0684 -1976.0386 551.9702 287.09 -551.32 655 -1430.1617 -1997.5263 567.3646 295.10 -328.21 656 -1430.3924 -1998.4625 568.0701 295.47 -1172.61 657 -1434.9339 -1985.7144 550.7806 286.47 -1145.82 658 -1432.8407 -2002.6109 569.7702 296.35 -1293.87 659 -1432.6539 -1977.0283 544.3743 283.14 -641.97 660 -1433.3646 -2007.1583 573.7937 298.44 -739.51 661 -1426.4099 -1989.8028 563.3929 293.03 -1294.08 662 -1432.2173 -2000.4670 568.2496 295.56 -1156.21 663 -1426.9235 -1998.4674 571.5440 297.27 -1411.86 664 -1430.8518 -1995.3672 564.5154 293.62 -702.57 665 -1425.2725 -2013.9731 588.7006 306.20 -1222.49 666 -1427.2280 -1991.0488 563.8207 293.26 -1597.68 667 -1425.9942 -2012.0408 586.0466 304.82 -1735.03 668 -1424.1830 -1985.3214 561.1384 291.86 -1727.56 669 -1423.9311 -2001.7628 577.8317 300.54 -895.36 670 -1422.0672 -1994.8397 572.7725 297.91 -1430.89 671 -1420.6035 -1979.2232 558.6197 290.55 -1493.05 672 -1417.8902 -2001.0143 583.1241 303.30 -2165.78 673 -1414.4888 -1963.8423 549.3536 285.73 -1724.90 674 -1416.0661 -1989.7272 573.6610 298.37 -707.94 675 -1416.0067 -1977.4615 561.4548 292.03 -907.40 676 -1417.2298 -1984.2074 566.9776 294.90 -1717.18 677 -1415.8430 -1991.8969 576.0539 299.62 -2843.44 678 -1412.9537 -1977.4493 564.4956 293.61 -1322.91 679 -1414.0240 -2004.6278 590.6038 307.19 -306.39 680 -1411.5477 -1978.2950 566.7473 294.78 -392.07 681 -1412.0892 -2007.1787 595.0895 309.52 -1878.14 682 -1413.3086 -1989.5437 576.2351 299.71 -3050.66 683 -1410.5035 -2000.1918 589.6883 306.71 -748.14 684 -1409.1758 -2005.8908 596.7150 310.37 449.37 685 -1407.6599 -1993.3951 585.7351 304.65 -11.06 686 -1412.3895 -2026.4470 614.0574 319.39 -2964.37 687 -1408.9249 -1988.8261 579.9012 301.62 -3196.28 688 -1408.4370 -2010.3738 601.9368 313.08 -219.18 689 -1406.9259 -1980.6262 573.7003 298.40 1148.78 690 -1410.8251 -1973.5965 562.7714 292.71 114.23 691 -1408.4373 -1973.0241 564.5868 293.65 -2715.71 692 -1408.2353 -1942.5543 534.3190 277.91 -1823.54 693 -1408.6075 -1969.2993 560.6919 291.63 786.34 694 -1407.6611 -1950.3830 542.7219 282.28 1886.37 695 -1408.4152 -1981.9982 573.5830 298.33 -193.53 696 -1409.3583 -1979.5216 570.1633 296.56 -3306.58 697 -1403.3199 -1992.8644 589.5444 306.64 -1909.88 698 -1401.5449 -2014.9194 613.3745 319.03 562.68 699 -1401.7667 -1992.8216 591.0549 307.42 1070.14 700 -1402.7359 -2012.0505 609.3146 316.92 -2092.14 Average Values for the Last 100 Out of 700 Dynamics Steps Simulation Time 1.4000 Picosecond Total Energy -1415.4212 Kcal/mole (+/- 9.5476) Potential Energy -1989.3422 Kcal/mole (+/- 13.2340) Kinetic Energy 573.9210 Kcal/mole (+/- 14.8686) Temperature 298.51 Kelvin (+/- 7.73) Pressure -270.80 Atmosphere (+/- 1301.71) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 700 Dynamics Steps Current Time 1.4000 Picosecond Current Potential -2012.0505 Kcal/mole Current Kinetic 609.3146 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 -1403.7479 -1989.3183 585.5704 304.57 -4113.40 702 -1402.6829 -2008.1411 605.4582 314.91 -1709.72 703 -1405.0998 -2006.6877 601.5878 312.90 831.59 704 -1406.1727 -1998.2824 592.1097 307.97 482.92 705 -1409.5450 -2004.3890 594.8440 309.39 -3232.27 706 -1404.9845 -1992.3034 587.3189 305.48 -3950.01 707 -1399.5368 -2013.3818 613.8450 319.28 -946.31 708 -1397.6660 -1998.8349 601.1689 312.68 1175.39 709 -1401.0153 -2001.9267 600.9114 312.55 -590.93 710 -1400.8396 -1990.6965 589.8568 306.80 -3728.13 711 -1399.2210 -1997.4426 598.2216 311.15 -2887.25 712 -1393.3845 -2004.4028 611.0183 317.81 380.36 713 -1395.7937 -1998.4203 602.6267 313.44 1761.34 714 -1395.0093 -1994.8756 599.8662 312.00 -1048.42 715 -1399.7001 -1991.4090 591.7089 307.76 -3749.03 716 -1394.6325 -2005.6265 610.9940 317.79 -1990.13 717 -1394.6889 -2003.0223 608.3334 316.41 1773.61 718 -1395.4703 -1996.2128 600.7425 312.46 1906.05 719 -1396.6491 -1972.7293 576.0802 299.63 -1624.01 720 -1399.7355 -1967.4418 567.7063 295.28 -3076.01 721 -1397.8908 -1962.9254 565.0345 293.89 -58.99 722 -1398.6104 -1962.1772 563.5668 293.12 3430.26 723 -1401.0275 -1957.2816 556.2542 289.32 1871.32 724 -1404.3180 -1946.6067 542.2887 282.06 -1777.62 725 -1404.7358 -1962.7852 558.0495 290.25 -2174.38 726 -1399.2463 -1956.1628 556.9165 289.67 1818.40 727 -1394.8342 -1974.4989 579.6648 301.50 4001.20 728 -1392.2291 -1953.8026 561.5734 292.09 803.29 729 -1393.2328 -1959.8809 566.6481 294.73 -2464.35 730 -1392.4656 -1966.3097 573.8440 298.47 -1481.45 731 -1393.4794 -1958.1778 564.6984 293.71 2948.47 732 -1395.9257 -1978.5036 582.5779 303.01 3417.13 733 -1397.6421 -1957.5489 559.9069 291.22 -494.46 734 -1398.1227 -1979.1070 580.9843 302.18 -3288.56 735 -1396.3428 -1970.1434 573.8006 298.45 -941.85 736 -1395.8367 -1981.6538 585.8171 304.70 3355.17 737 -1403.8100 -1979.6400 575.8300 299.50 1999.39 738 -1407.2733 -1968.9153 561.6420 292.12 -2180.94 739 -1403.8417 -1986.4281 582.5864 303.02 -3794.49 740 -1398.5569 -1966.0562 567.4992 295.17 36.39 741 -1398.7548 -1986.4901 587.7353 305.69 3387.70 742 -1397.5355 -1969.0938 571.5583 297.28 836.35 743 -1397.3324 -1976.2748 578.9424 301.12 -3227.42 744 -1394.4349 -1988.0201 593.5852 308.74 -3508.99 745 -1392.9837 -1979.5695 586.5858 305.10 1179.24 746 -1396.4003 -1995.1906 598.7903 311.44 3011.83 747 -1399.6915 -1974.7220 575.0305 299.09 -440.20 748 -1399.5599 -1988.3611 588.8013 306.25 -4037.16 749 -1396.8934 -1977.2609 580.3675 301.86 -2379.94 750 -1393.1692 -1971.4420 578.2728 300.77 2607.70 Instantaneous Values for Frame Saved at 750 Dynamics Steps Current Time 1.5000 Picosecond Current Potential -1971.4420 Kcal/mole Current Kinetic 578.2728 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 -1394.7056 -1957.8685 563.1630 292.91 2775.56 752 -1394.9407 -1943.3043 548.3636 285.22 -1211.72 753 -1398.6595 -1963.8425 565.1830 293.96 -3749.00 754 -1394.2539 -1954.0806 559.8267 291.18 -604.87 755 -1393.6504 -1965.8555 572.2052 297.62 3111.27 756 -1396.6921 -1946.6928 550.0006 286.07 1527.94 757 -1399.0563 -1953.4690 554.4127 288.36 -2644.83 758 -1395.4661 -1959.8665 564.4003 293.56 -3341.94 759 -1390.6335 -1962.3480 571.7144 297.36 1044.49 760 -1394.5191 -1967.5377 573.0186 298.04 3142.19 761 -1395.1098 -1946.1684 551.0586 286.62 375.05 762 -1394.5776 -1963.3481 568.7705 295.83 -3014.63 763 -1388.4055 -1962.5475 574.1420 298.62 -1975.30 764 -1385.7424 -1978.0384 592.2960 308.07 1917.74 765 -1385.6302 -1969.0581 583.4280 303.45 2078.98 766 -1382.9692 -1955.9652 572.9960 298.03 -1313.03 767 -1384.4696 -1967.2949 582.8253 303.14 -3584.87 768 -1383.6543 -1963.5236 579.8693 301.60 -668.46 769 -1384.8472 -1976.6018 591.7546 307.79 2670.85 770 -1382.3172 -1953.2497 570.9325 296.96 1430.63 771 -1387.0589 -1953.9837 566.9248 294.87 -2255.47 772 -1387.3630 -1953.3517 565.9887 294.38 -3007.08 773 -1382.0029 -1965.0917 583.0888 303.28 760.78 774 -1379.8138 -1973.0667 593.2529 308.56 2886.70 775 -1382.6239 -1958.8456 576.2217 299.71 548.08 776 -1390.3425 -1962.1421 571.7996 297.41 -3575.62 777 -1388.3430 -1953.9297 565.5867 294.17 -3123.44 778 -1381.1852 -1973.0713 591.8861 307.85 1168.69 779 -1386.3444 -1952.7286 566.3841 294.59 2812.84 780 -1386.5244 -1954.8206 568.2962 295.58 -595.41 781 -1389.3754 -1941.1429 551.7675 286.99 -4504.92 782 -1385.9008 -1951.1220 565.2212 293.98 -2546.21 783 -1386.4702 -1967.0163 580.5462 301.96 1528.14 784 -1385.8602 -1958.5905 572.7303 297.89 2161.29 785 -1381.5318 -1965.6778 584.1459 303.83 -2494.79 786 -1378.1119 -1948.8352 570.7233 296.85 -5445.11 787 -1375.1294 -1976.2320 601.1026 312.65 -2426.27 788 -1370.1846 -1969.6811 599.4965 311.81 1911.50 789 -1369.4914 -1968.8847 599.3933 311.76 1268.69 790 -1372.3066 -1962.6728 590.3662 307.06 -4002.37 791 -1372.0588 -1954.3301 582.2713 302.85 -5225.18 792 -1370.3375 -1970.9944 600.6570 312.42 -1113.69 793 -1368.2082 -1963.2105 595.0023 309.47 2658.04 794 -1369.6399 -1963.7657 594.1259 309.02 395.73 795 -1374.0723 -1946.5687 572.4965 297.77 -4733.71 796 -1370.4348 -1951.9469 581.5121 302.46 -4538.52 797 -1367.4912 -1966.7390 599.2478 311.68 363.86 798 -1368.7845 -1958.7942 590.0097 306.88 2810.77 799 -1371.1082 -1962.8703 591.7621 307.79 -899.95 800 -1370.0613 -1957.1774 587.1160 305.37 -5210.67 Average Values for the Last 100 Out of 800 Dynamics Steps Simulation Time 1.6000 Picosecond Total Energy -1391.0021 Kcal/mole (+/- 10.5002) Potential Energy -1970.8852 Kcal/mole (+/- 17.1103) Kinetic Energy 579.8831 Kcal/mole (+/- 15.8685) Temperature 301.61 Kelvin (+/- 8.25) Pressure -583.39 Atmosphere (+/- 2546.57) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 800 Dynamics Steps Current Time 1.6000 Picosecond Current Potential -1957.1774 Kcal/mole Current Kinetic 587.1160 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 -1364.9588 -1953.2513 588.2925 305.98 -3551.77 802 -1362.6254 -1966.7106 604.0852 314.20 1355.36 803 -1368.5146 -1952.9520 584.4374 303.98 2241.60 804 -1371.5950 -1959.6947 588.0997 305.88 -2073.18 805 -1371.4402 -1956.0018 584.5615 304.04 -5194.50 806 -1370.1826 -1952.5603 582.3776 302.91 -2291.83 807 -1368.7358 -1961.7389 593.0031 308.43 1578.21 808 -1366.0124 -1938.1922 572.1798 297.60 1337.62 809 -1370.8473 -1945.8926 575.0453 299.09 -2543.39 810 -1374.0527 -1932.3131 558.2604 290.36 -3887.06 811 -1372.8978 -1949.3014 576.4036 299.80 -633.75 812 -1367.4628 -1942.1031 574.6403 298.88 1931.69 813 -1370.0682 -1943.3946 573.3265 298.20 1063.82 814 -1368.0179 -1964.0229 596.0050 310.00 -2803.01 815 -1365.0325 -1951.6928 586.6603 305.14 -3216.56 816 -1366.5335 -1985.4295 618.8961 321.90 -467.17 817 -1364.9789 -1958.3979 593.4190 308.65 1074.57 818 -1363.5711 -1971.3323 607.7612 316.11 -225.74 819 -1359.1097 -1971.0842 611.9745 318.30 -2860.31 820 -1360.6938 -1970.5739 609.8802 317.21 -2032.92 821 -1361.7643 -1974.0373 612.2731 318.46 315.08 822 -1364.4813 -1944.7664 580.2851 301.82 1685.65 823 -1370.3363 -1953.7461 583.4098 303.45 -129.08 824 -1367.0994 -1944.4413 577.3420 300.29 -1926.52 825 -1368.6741 -1957.6104 588.9364 306.32 -753.44 826 -1378.0327 -1954.4466 576.4139 299.81 899.18 827 -1377.8958 -1952.7987 574.9030 299.02 1212.30 828 -1374.9582 -1956.5616 581.6035 302.51 -659.37 829 -1379.2925 -1952.6340 573.3415 298.21 -1464.44 830 -1379.5443 -1978.8335 599.2892 311.70 -154.45 831 -1378.8890 -1968.5754 589.6863 306.71 1055.40 832 -1384.0794 -1957.1575 573.0780 298.07 420.89 833 -1383.3062 -1950.3398 567.0336 294.93 -1291.84 834 -1381.5058 -1940.4738 558.9680 290.73 -995.71 835 -1378.0407 -1951.2772 573.2365 298.15 838.12 836 -1381.6308 -1944.2599 562.6292 292.64 1485.61 837 -1381.9784 -1944.5115 562.5331 292.59 -87.27 838 -1385.0745 -1943.8653 558.7908 290.64 -1497.41 839 -1380.5910 -1953.6132 573.0222 298.04 -199.50 840 -1381.6630 -1972.0726 590.4096 307.09 1381.41 841 -1381.0798 -1975.4283 594.3485 309.13 757.54 842 -1381.4480 -1963.6986 582.2506 302.84 -1583.15 843 -1378.7798 -1954.5082 575.7284 299.45 -2102.27 844 -1375.7417 -1960.6749 584.9332 304.24 66.83 845 -1380.7283 -1952.7865 572.0581 297.54 1693.85 846 -1378.6155 -1950.1861 571.5706 297.29 575.12 847 -1381.8626 -1939.3481 557.4855 289.96 -1832.06 848 -1378.7117 -1935.0753 556.3636 289.38 -1653.99 849 -1378.3080 -1944.9393 566.6312 294.72 841.48 850 -1377.0687 -1952.0003 574.9316 299.04 2180.82 Instantaneous Values for Frame Saved at 850 Dynamics Steps Current Time 1.7000 Picosecond Current Potential -1952.0003 Kcal/mole Current Kinetic 574.9316 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 -1376.7002 -1958.4676 581.7673 302.59 -2.93 852 -1376.3760 -1948.9095 572.5335 297.79 -2413.09 853 -1377.6451 -1956.9650 579.3199 301.32 -1724.98 854 -1376.5145 -1955.6612 579.1467 301.23 941.41 855 -1373.7396 -1952.7456 579.0061 301.15 1947.45 856 -1375.9652 -1948.9150 572.9498 298.00 -613.57 857 -1379.0804 -1944.3769 565.2965 294.02 -2653.80 858 -1378.4524 -1955.2174 576.7649 299.99 -1222.36 859 -1376.2242 -1948.9346 572.7105 297.88 1811.85 860 -1378.9901 -1957.6083 578.6182 300.95 1735.35 861 -1378.2179 -1953.4579 575.2401 299.20 -1483.39 862 -1378.1343 -1957.6065 579.4722 301.40 -2825.76 863 -1378.8011 -1967.1600 588.3589 306.02 -998.06 864 -1377.6355 -1966.0614 588.4258 306.05 1329.90 865 -1375.0936 -1964.2711 589.1775 306.45 499.44 866 -1374.2501 -1961.7844 587.5343 305.59 -2237.25 867 -1376.1923 -1980.3862 604.1939 314.26 -2951.14 868 -1371.7629 -1973.4676 601.7046 312.96 -578.81 869 -1368.3739 -1969.5079 601.1341 312.66 1231.96 870 -1368.9896 -1957.1516 588.1620 305.92 -405.83 871 -1371.1399 -1951.4263 580.2864 301.82 -2471.38 872 -1373.5115 -1956.5595 583.0480 303.26 -2221.74 873 -1371.4946 -1939.4774 567.9828 295.42 262.07 874 -1367.4596 -1940.1460 572.6864 297.87 1031.98 875 -1367.0707 -1919.8294 552.7587 287.50 -831.29 876 -1363.5426 -1932.5419 568.9993 295.95 -2168.59 877 -1361.2815 -1939.1452 577.8637 300.56 -1365.53 878 -1360.3621 -1942.0574 581.6953 302.55 989.59 879 -1363.1486 -1957.3738 594.2251 309.07 287.67 880 -1360.8410 -1949.0158 588.1748 305.92 -1778.21 881 -1362.6604 -1985.2190 622.5587 323.81 -2548.11 882 -1360.1599 -1971.8018 611.6419 318.13 -1329.14 883 -1360.4528 -1968.7255 608.2726 316.38 315.13 884 -1357.1087 -1960.4264 603.3178 313.80 -782.97 885 -1355.1636 -1937.6268 582.4631 302.95 -1977.44 886 -1359.4773 -1958.1597 598.6823 311.39 -1961.15 887 -1359.5605 -1930.2289 570.6683 296.82 -94.03 888 -1364.9048 -1936.1752 571.2704 297.13 923.62 889 -1370.1277 -1919.3220 549.1943 285.65 -677.92 890 -1365.8956 -1921.1956 555.3000 288.82 -1080.20 891 -1369.0232 -1947.0956 578.0724 300.67 -691.63 892 -1368.5451 -1923.8040 555.2588 288.80 962.60 893 -1372.3212 -1952.9303 580.6091 301.99 817.08 894 -1374.7018 -1926.7317 552.0299 287.12 -669.48 895 -1372.1485 -1956.4840 584.3355 303.93 -683.18 896 -1369.5989 -1953.7388 584.1399 303.82 -241.16 897 -1366.7073 -1939.1742 572.4669 297.75 1320.46 898 -1364.1935 -1952.1317 587.9382 305.80 88.10 899 -1363.9870 -1908.3320 544.3450 283.13 -724.10 900 -1368.0221 -1958.9320 590.9099 307.35 -329.61 Average Values for the Last 100 Out of 900 Dynamics Steps Simulation Time 1.8000 Picosecond Total Energy -1371.6026 Kcal/mole (+/- 7.1934) Potential Energy -1952.6577 Kcal/mole (+/- 14.2056) Kinetic Energy 581.0551 Kcal/mole (+/- 15.5567) Temperature 302.22 Kelvin (+/- 8.09) Pressure -503.62 Atmosphere (+/- 1565.48) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 900 Dynamics Steps Current Time 1.8000 Picosecond Current Potential -1958.9320 Kcal/mole Current Kinetic 590.9099 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 -1362.2776 -1927.1440 564.8664 293.80 390.44 902 -1364.6169 -1934.6276 570.0107 296.48 1171.97 903 -1363.7044 -1932.5622 568.8577 295.88 -545.88 904 -1357.7403 -1917.5379 559.7976 291.16 -402.58 905 -1359.2217 -1962.2888 603.0671 313.67 -411.03 906 -1360.8635 -1932.4745 571.6110 297.31 316.14 907 -1363.5679 -1971.3494 607.7815 316.12 -28.78 908 -1361.5190 -1937.7227 576.2037 299.70 -1289.70 909 -1360.3002 -1955.8006 595.5005 309.73 -391.51 910 -1363.8013 -1966.8906 603.0893 313.68 -395.17 911 -1363.5363 -1946.8501 583.3137 303.40 227.86 912 -1366.6667 -1967.0301 600.3635 312.26 -988.04 913 -1366.1505 -1920.4651 554.3146 288.31 -1205.78 914 -1365.3147 -1960.2378 594.9231 309.43 -244.56 915 -1365.2248 -1938.3326 573.1078 298.09 -251.37 916 -1364.8582 -1949.0009 584.1427 303.83 -217.92 917 -1362.9748 -1957.6747 594.6999 309.32 -1637.47 918 -1360.9688 -1931.7156 570.7467 296.86 -1008.45 919 -1359.7992 -1969.7321 609.9328 317.24 -401.00 920 -1357.9536 -1943.3093 585.3557 304.46 -50.03 921 -1361.1388 -1976.1921 615.0533 319.90 -713.99 922 -1356.4359 -1961.0641 604.6282 314.48 -1981.54 923 -1360.0920 -1966.2056 606.1136 315.25 -834.93 924 -1359.3786 -1979.2125 619.8339 322.39 -382.47 925 -1358.3572 -1957.5251 599.1679 311.64 78.49 926 -1361.9741 -1980.3770 618.4030 321.65 -1038.23 927 -1359.7933 -1940.9144 581.1210 302.25 -1416.21 928 -1365.4125 -1952.2946 586.8821 305.25 -385.77 929 -1366.2896 -1921.8714 555.5818 288.97 298.44 930 -1369.8923 -1926.6301 556.7378 289.57 838.39 931 -1370.7967 -1923.6196 552.8230 287.54 -639.45 932 -1369.8646 -1907.1298 537.2652 279.44 -691.32 933 -1368.8355 -1930.6780 561.8425 292.23 14.10 934 -1365.2571 -1910.3378 545.0807 283.51 1093.99 935 -1367.9639 -1943.7290 575.7651 299.47 525.54 936 -1369.3326 -1936.1350 566.8025 294.81 -726.71 937 -1370.2398 -1954.4491 584.2093 303.86 -586.78 938 -1371.5971 -1945.1307 573.5336 298.31 26.99 939 -1370.8846 -1950.1373 579.2527 301.28 960.94 940 -1366.0015 -1956.2075 590.2060 306.98 -120.90 941 -1362.3134 -1947.6722 585.3588 304.46 -797.26 942 -1362.1769 -1956.7278 594.5509 309.24 -609.15 943 -1364.0991 -1932.4117 568.3126 295.59 641.76 944 -1367.3706 -1956.5643 589.1937 306.45 770.20 945 -1362.2732 -1943.8749 581.6016 302.50 -578.51 946 -1362.6916 -1960.0026 597.3110 310.68 -1038.00 947 -1366.1822 -1955.5512 589.3690 306.54 -694.14 948 -1367.3529 -1945.3332 577.9803 300.62 876.27 949 -1368.5765 -1966.3560 597.7795 310.92 350.05 950 -1367.7059 -1954.5318 586.8259 305.22 -801.80 Instantaneous Values for Frame Saved at 950 Dynamics Steps Current Time 1.9000 Picosecond Current Potential -1954.5318 Kcal/mole Current Kinetic 586.8259 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 -1365.3182 -1978.6944 613.3762 319.03 -1129.09 952 -1363.2749 -1956.4308 593.1558 308.51 52.07 953 -1363.2455 -1966.4073 603.1619 313.72 989.79 954 -1367.1306 -1962.6493 595.5188 309.74 -271.73 955 -1366.5194 -1971.2643 604.7450 314.54 -812.10 956 -1367.2751 -1969.0168 601.7417 312.98 -801.20 957 -1368.5849 -1943.6990 575.1140 299.13 491.60 958 -1369.8517 -1953.4976 583.6459 303.57 739.15 959 -1373.5586 -1934.7483 561.1898 291.89 109.38 960 -1373.7861 -1964.2057 590.4197 307.09 -255.81 961 -1377.9417 -1957.1371 579.1953 301.25 -242.18 962 -1376.9334 -1954.5936 577.6601 300.45 704.30 963 -1380.2964 -1961.8442 581.5478 302.48 60.41 964 -1381.1220 -1954.7206 573.5986 298.34 -216.49 965 -1376.3918 -1984.0245 607.6326 316.04 -357.34 966 -1375.0291 -1959.3414 584.3123 303.91 -104.38 967 -1378.2799 -1969.0925 590.8126 307.30 -19.88 968 -1376.8865 -1958.4671 581.5806 302.49 -391.62 969 -1375.1548 -1972.3695 597.2147 310.63 105.35 970 -1374.1217 -1990.6459 616.5242 320.67 -393.87 971 -1373.0965 -1973.7193 600.6228 312.40 -339.56 972 -1374.4165 -1980.0844 605.6678 315.02 -566.81 973 -1375.2568 -1962.4858 587.2291 305.43 -334.99 974 -1371.1885 -1983.3028 612.1143 318.38 381.55 975 -1369.6546 -1982.5341 612.8795 318.77 -340.63 976 -1366.4971 -1968.7649 602.2678 313.25 -697.94 977 -1367.7626 -1973.8617 606.0991 315.25 -934.24 978 -1368.5693 -1950.1159 581.5466 302.48 84.63 979 -1372.9733 -1979.8497 606.8764 315.65 627.38 980 -1377.8334 -1967.9375 590.1041 306.93 -148.70 981 -1381.6348 -1968.4770 586.8422 305.23 -487.78 982 -1386.2233 -1964.5634 578.3401 300.81 -665.99 983 -1385.4843 -1960.4812 574.9969 299.07 648.20 984 -1386.6752 -1993.4732 606.7980 315.61 807.27 985 -1387.6097 -1977.7121 590.1024 306.93 -62.31 986 -1386.8615 -1994.7331 607.8716 316.17 -1097.36 987 -1382.8424 -1972.5986 589.7562 306.75 -1007.61 988 -1380.6732 -1978.7358 598.0627 311.07 677.61 989 -1381.0477 -1991.5950 610.5473 317.56 315.40 990 -1381.6452 -1975.1678 593.5226 308.71 -709.78 991 -1384.3190 -1984.9441 600.6251 312.40 -1525.03 992 -1383.4439 -1963.1393 579.6953 301.51 -639.79 993 -1385.4000 -1984.4579 599.0579 311.58 622.14 994 -1391.1765 -1983.2892 592.1126 307.97 -229.16 995 -1388.2636 -1986.8182 598.5546 311.32 -1378.22 996 -1385.5230 -1993.1659 607.6429 316.05 -1837.01 997 -1391.2577 -1978.4457 587.1881 305.41 -499.36 998 -1392.4618 -1991.1509 598.6891 311.39 106.49 999 -1392.0088 -1986.2730 594.2642 309.09 -741.13 1000 -1390.5263 -1990.9060 600.3797 312.27 -1375.87 Average Values for the Last 100 Out of 1000 Dynamics Steps Simulation Time 2.0000 Picosecond Total Energy -1371.0437 Kcal/mole (+/- 9.3479) Potential Energy -1959.6725 Kcal/mole (+/- 20.0997) Kinetic Energy 588.6288 Kcal/mole (+/- 16.9567) Temperature 306.16 Kelvin (+/- 8.82) Pressure -280.17 Atmosphere (+/- 679.40) Density 1.0145 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1000 Dynamics Steps Current Time 2.0000 Picosecond Current Potential -1990.9060 Kcal/mole Current Kinetic 600.3797 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 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### 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 r-RESPA MTS Algorithm MD Step E Total E Potential E Kinetic Temp Pres 1 -1467.7211 -2044.0023 576.2812 299.74 634.43 2 -1468.1492 -2032.9019 564.7527 293.74 37.67 3 -1471.5194 -2039.9186 568.3992 295.64 -1092.36 4 -1472.6834 -2028.5880 555.9046 289.14 -1268.93 5 -1473.3153 -2031.2274 557.9121 290.18 228.32 6 -1480.7001 -2035.8198 555.1197 288.73 761.16 7 -1478.3939 -2030.1829 551.7889 287.00 18.46 8 -1485.7638 -2034.6054 548.8416 285.47 -1444.74 9 -1488.8696 -2018.0407 529.1711 275.23 -1226.76 10 -1489.3671 -2026.6658 537.2987 279.46 189.45 11 -1490.4370 -2021.6535 531.2165 276.30 689.75 12 -1493.4160 -2027.2060 533.7900 277.64 -352.15 13 -1486.9155 -2025.7013 538.7859 280.24 -1900.84 14 -1485.3030 -2019.8176 534.5146 278.01 -1144.47 15 -1479.1924 -2035.9113 556.7189 289.56 219.51 16 -1477.1424 -2029.6224 552.4800 287.36 374.55 17 -1477.6557 -2045.0713 567.4157 295.13 -1019.59 18 -1475.4444 -2034.3013 558.8569 290.67 -1971.36 19 -1475.2070 -2034.2841 559.0771 290.79 -825.73 20 -1474.3989 -2034.5106 560.1117 291.33 160.96 21 -1475.1330 -2027.6242 552.4912 287.36 111.69 22 -1478.5072 -2034.0257 555.5185 288.94 -1279.70 23 -1476.5411 -2019.7748 543.2337 282.55 -1699.15 24 -1475.0248 -2026.9264 551.9016 287.06 -563.97 25 -1470.0936 -2024.4110 554.3174 288.31 511.04 26 -1470.2285 -2022.6302 552.4016 287.32 218.43 27 -1474.4811 -2020.2423 545.7612 283.86 -1379.69 28 -1471.2975 -2012.2239 540.9264 281.35 -1706.37 29 -1469.7763 -2009.7126 539.9363 280.83 -75.85 30 -1471.3773 -2017.0518 545.6745 283.82 1318.80 31 -1472.4933 -2012.6463 540.1530 280.95 154.80 32 -1469.2520 -2002.7036 533.4517 277.46 -1654.53 33 -1461.2878 -2008.1239 546.8361 284.42 -1173.37 34 -1459.3943 -2011.0349 551.6406 286.92 1022.66 35 -1460.9410 -2021.6189 560.6779 291.62 1455.71 36 -1455.0283 -2015.9569 560.9285 291.75 -548.29 37 -1455.1521 -2005.5684 550.4162 286.28 -2086.06 38 -1451.8770 -2001.4547 549.5777 285.85 -565.27 39 -1448.8262 -2014.7863 565.9600 294.37 1987.38 40 -1443.1398 -2014.5045 571.3646 297.18 1584.79 41 -1439.6499 -2013.6007 573.9508 298.53 -1045.86 42 -1437.4862 -2009.4195 571.9333 297.48 -1968.80 43 -1439.3319 -2007.0062 567.6743 295.26 630.16 44 -1441.0189 -2030.9987 589.9799 306.86 2738.89 45 -1437.5757 -2023.7027 586.1270 304.86 1141.80 46 -1435.7098 -2024.0075 588.2977 305.99 -1643.22 47 -1435.3666 -2013.8192 578.4526 300.87 -1350.31 48 -1432.2976 -2010.4997 578.2021 300.74 2023.76 49 -1433.6152 -2012.3759 578.7606 301.03 3014.97 50 -1435.1566 -2000.5656 565.4091 294.08 648.03 Instantaneous Values for Frame Saved at 50 Dynamics Steps Current Time 0.1000 Picosecond Current Potential -2000.5656 Kcal/mole Current Kinetic 565.4091 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 -1435.9627 -1993.3015 557.3388 289.89 -1491.37 52 -1436.0246 -1981.4096 545.3850 283.67 507.55 53 -1436.7910 -2005.3183 568.5273 295.70 3692.67 54 -1436.4598 -2003.5157 567.0558 294.94 3011.68 55 -1438.2132 -2002.9078 564.6946 293.71 -168.90 56 -1439.6550 -1995.6789 556.0239 289.20 -1392.72 57 -1443.7579 -1991.2444 547.4865 284.76 1652.80 58 -1438.1513 -2015.6135 577.4622 300.35 3887.00 59 -1437.9721 -2003.5636 565.5915 294.18 1872.80 60 -1438.5555 -2001.7178 563.1623 292.91 -1157.97 61 -1439.1314 -1988.1817 549.0504 285.57 -674.66 62 -1439.7170 -1991.0276 551.3106 286.75 2967.91 63 -1438.5580 -2010.4192 571.8612 297.44 3784.62 64 -1443.8020 -2004.6450 560.8430 291.71 1014.70 65 -1445.7408 -2006.8430 561.1022 291.84 -1577.73 66 -1444.4021 -1991.1834 546.7813 284.39 -85.73 67 -1445.9020 -2010.4861 564.5841 293.65 3022.28 68 -1445.4501 -2013.8854 568.4354 295.66 2588.28 69 -1444.2326 -2010.3262 566.0936 294.44 -315.06 70 -1444.7645 -2007.8295 563.0650 292.86 -1863.45 71 -1440.1137 -2006.3081 566.1944 294.49 375.81 72 -1439.7353 -2022.1777 582.4424 302.94 2842.22 73 -1446.8108 -2023.7551 576.9442 300.08 1837.00 74 -1450.6508 -2028.1522 577.5014 300.37 -1266.92 75 -1448.0733 -2021.6990 573.6257 298.36 -2077.09 76 -1445.4758 -2031.8781 586.4022 305.00 590.47 77 -1446.1973 -2040.3052 594.1079 309.01 2490.73 78 -1447.3554 -2044.1866 596.8312 310.43 704.84 79 -1447.2603 -2038.1927 590.9324 307.36 -2274.96 80 -1448.8101 -2032.1340 583.3239 303.40 -1903.21 81 -1452.1727 -2040.7495 588.5768 306.13 866.77 82 -1451.4955 -2039.2518 587.7563 305.71 2272.21 83 -1450.8723 -2037.0548 586.1825 304.89 -32.38 84 -1450.4585 -2013.8657 563.4072 293.04 -2768.56 85 -1449.4959 -2024.7022 575.2063 299.18 -1699.09 86 -1443.9086 -2026.2711 582.3625 302.90 1301.80 87 -1442.8437 -2029.2240 586.3803 304.99 2115.91 88 -1442.5374 -2034.1055 591.5681 307.69 -1515.46 89 -1446.2208 -2008.5429 562.3221 292.48 -3685.62 90 -1445.2917 -2031.8594 586.5678 305.09 -1427.63 91 -1439.4528 -2015.7576 576.3049 299.75 2080.62 92 -1440.5715 -2025.0679 584.4963 304.01 1924.69 93 -1442.7544 -2008.2933 565.5389 294.15 -2106.86 94 -1439.8186 -1992.0839 552.2653 287.25 -3025.47 95 -1444.5818 -2011.0752 566.4933 294.65 -145.86 96 -1443.9151 -2000.7597 556.8446 289.63 3123.97 97 -1448.9052 -2018.6388 569.7336 296.33 1264.35 98 -1450.9101 -1994.5231 543.6130 282.75 -2670.58 99 -1446.4595 -2014.9183 568.4588 295.67 -2630.36 100 -1442.4561 -2006.1720 563.7158 293.20 727.68 Average Values for the Last 100 Out of 100 Dynamics Steps Simulation Time 0.2000 Picosecond Total Energy -1454.5750 Kcal/mole (+/- 16.7636) Potential Energy -2017.8985 Kcal/mole (+/- 14.2937) Kinetic Energy 563.3235 Kcal/mole (+/- 15.9290) Temperature 293.00 Kelvin (+/- 8.29) Pressure 54.53 Atmosphere (+/- 1729.57) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 100 Dynamics Steps Current Time 0.2000 Picosecond Current Potential -2006.1720 Kcal/mole Current Kinetic 563.7158 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 -1441.6149 -2009.3500 567.7351 295.29 3456.44 102 -1445.3092 -2012.3991 567.0899 294.96 287.94 103 -1441.8546 -1991.7145 549.8598 286.00 -2887.40 104 -1440.9828 -2028.9266 587.9438 305.80 -2008.54 105 -1441.6646 -2006.5483 564.8837 293.81 1909.38 106 -1443.2610 -2030.2340 586.9730 305.30 2821.89 107 -1442.3207 -2005.7233 563.4026 293.04 -973.55 108 -1439.1177 -2007.0741 567.9564 295.41 -2331.91 109 -1442.9403 -2016.8750 573.9348 298.52 -529.38 110 -1438.1911 -1984.1836 545.9925 283.98 2978.36 111 -1436.2284 -2001.9788 565.7503 294.26 2138.01 112 -1433.1210 -1968.9017 535.7807 278.67 -827.36 113 -1432.7634 -2004.0138 571.2504 297.12 -1332.48 114 -1427.4322 -1997.6917 570.2595 296.61 591.09 115 -1428.4261 -2000.5923 572.1662 297.60 2661.65 116 -1427.7907 -2011.8762 584.0855 303.80 183.84 117 -1431.4628 -1988.8753 557.4125 289.92 -1513.84 118 -1433.8688 -2043.6271 609.7583 317.15 -836.07 119 -1435.5625 -2009.4492 573.8868 298.49 1159.92 120 -1440.3395 -2030.2106 589.8711 306.81 1952.42 121 -1438.3038 -2019.0013 580.6975 302.03 -679.25 122 -1438.5671 -2008.8423 570.2752 296.61 -1263.97 123 -1438.2369 -2040.1772 601.9404 313.08 -543.63 124 -1434.6436 -1996.3979 561.7543 292.18 1565.04 125 -1438.0235 -2022.9389 584.9154 304.23 1089.45 126 -1444.1143 -1987.9734 543.8591 282.87 -1026.90 127 -1444.5938 -2009.6400 565.0462 293.89 -451.45 128 -1443.3604 -2013.6107 570.2502 296.60 498.51 129 -1446.7632 -1992.4746 545.7114 283.84 2053.19 130 -1444.3124 -2017.1245 572.8121 297.93 366.09 131 -1445.1181 -1979.5535 534.4354 277.97 -1039.14 132 -1448.9598 -2025.1420 576.1821 299.69 -144.45 133 -1451.0983 -2002.9107 551.8124 287.01 1275.41 134 -1451.2297 -2013.3417 562.1120 292.37 2034.09 135 -1452.1526 -2021.5546 569.4020 296.16 -704.29 136 -1447.6632 -1997.8619 550.1987 286.17 -1031.46 137 -1440.1570 -2034.6530 594.4960 309.21 451.10 138 -1441.5215 -1990.3939 548.8724 285.48 2150.32 139 -1447.5112 -2016.2319 568.7207 295.81 1479.40 140 -1446.6109 -1997.4579 550.8471 286.51 -1129.59 141 -1450.3482 -1999.4249 549.0766 285.59 -553.93 142 -1449.1167 -2011.4346 562.3180 292.47 935.80 143 -1452.5793 -1983.7182 531.1389 276.26 2529.26 144 -1450.1462 -2012.5640 562.4178 292.53 644.63 145 -1450.8525 -1979.6714 528.8189 275.05 -1356.87 146 -1450.4415 -2018.6891 568.2476 295.56 -327.65 147 -1450.9482 -1998.0117 547.0635 284.54 1149.19 148 -1453.4334 -2003.1867 549.7533 285.94 2260.68 149 -1458.0072 -2024.8346 566.8274 294.82 -405.04 150 -1456.8874 -2008.7346 551.8472 287.03 -1589.34 Instantaneous Values for Frame Saved at 150 Dynamics Steps Current Time 0.3000 Picosecond Current Potential -2008.7346 Kcal/mole Current Kinetic 551.8472 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 -1454.2403 -2051.9519 597.7116 310.88 -726.63 152 -1448.5797 -2008.2808 559.7010 291.11 1525.32 153 -1449.0607 -2031.9649 582.9042 303.18 1745.73 154 -1449.7170 -2011.8358 562.1189 292.37 -1008.79 155 -1448.2688 -2017.4960 569.2271 296.07 -1458.52 156 -1445.5005 -2016.0279 570.5274 296.74 -446.01 157 -1443.0639 -1994.8595 551.7956 287.00 2007.58 158 -1446.1068 -2023.8328 577.7260 300.49 1094.13 159 -1448.1617 -2003.7672 555.6055 288.98 -1324.95 160 -1450.0576 -2034.8910 584.8334 304.19 -1814.81 161 -1446.4162 -2014.7554 568.3392 295.61 -349.90 162 -1446.8013 -2011.9474 565.1460 293.95 1555.92 163 -1447.1145 -2028.9196 581.8051 302.61 21.56 164 -1449.0606 -2023.6911 574.6306 298.88 -1801.29 165 -1450.0896 -2043.7141 593.6244 308.76 -1893.77 166 -1448.1936 -2019.4635 571.2699 297.13 -26.67 167 -1448.9362 -2026.6630 577.7268 300.49 953.48 168 -1444.7400 -2027.7550 583.0150 303.24 -558.53 169 -1444.4640 -2033.1660 588.7020 306.20 -1621.09 170 -1442.7261 -2034.9833 592.2572 308.05 -1463.00 171 -1442.6978 -2016.1600 573.4622 298.27 171.85 172 -1444.0100 -2023.5048 579.4947 301.41 675.11 173 -1445.6994 -2025.5090 579.8096 301.57 -545.88 174 -1446.4200 -2040.0414 593.6214 308.76 -1560.23 175 -1447.4799 -2027.6057 580.1258 301.74 -1280.90 176 -1448.9676 -2009.5847 560.6172 291.59 -42.99 177 -1446.7014 -2008.0887 561.3873 291.99 241.35 178 -1447.0116 -2010.4457 563.4341 293.06 -446.32 179 -1448.3576 -2012.9809 564.6233 293.67 -812.14 180 -1449.1494 -1999.0777 549.9283 286.03 -332.35 181 -1450.5551 -1986.1224 535.5672 278.56 678.00 182 -1447.4496 -1993.6543 546.2047 284.09 1042.74 183 -1446.5589 -2002.2263 555.6674 289.02 369.89 184 -1447.0011 -2011.0817 564.0806 293.39 -406.17 185 -1444.6257 -2006.4107 561.7850 292.20 -250.77 186 -1445.9853 -1999.8461 553.8608 288.08 518.77 187 -1443.9100 -2007.7613 563.8513 293.27 661.61 188 -1443.7779 -2015.3971 571.6191 297.31 272.78 189 -1444.7248 -2018.9318 574.2070 298.66 -329.54 190 -1448.0424 -2005.1274 557.0850 289.75 -335.43 191 -1448.5102 -2007.1112 558.6009 290.54 369.51 192 -1445.8706 -2009.2236 563.3530 293.01 615.44 193 -1445.4153 -2016.0913 570.6760 296.82 414.53 194 -1444.3390 -2026.7208 582.3819 302.91 -204.69 195 -1445.0877 -2016.3256 571.2379 297.11 -369.09 196 -1444.0093 -2016.2237 572.2144 297.62 -2.48 197 -1442.5268 -2013.7798 571.2530 297.12 345.94 198 -1442.9116 -2018.4010 575.4893 299.33 453.11 199 -1441.1978 -2012.1672 570.9694 296.97 -62.29 200 -1443.5276 -1998.0083 554.4808 288.40 -208.83 Average Values for the Last 100 Out of 200 Dynamics Steps Simulation Time 0.4000 Picosecond Total Energy -1444.7377 Kcal/mole (+/- 5.7779) Potential Energy -2011.9137 Kcal/mole (+/- 15.2275) Kinetic Energy 567.1760 Kcal/mole (+/- 15.5260) Temperature 295.00 Kelvin (+/- 8.08) Pressure 91.86 Atmosphere (+/- 1288.04) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 200 Dynamics Steps Current Time 0.4000 Picosecond Current Potential -1998.0083 Kcal/mole Current Kinetic 554.4808 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 -1445.0153 -1997.2304 552.2150 287.22 51.13 202 -1445.8686 -1995.5670 549.6984 285.91 370.94 203 -1449.9240 -1997.8486 547.9246 284.99 558.33 204 -1450.2718 -2002.4420 552.1702 287.20 135.15 205 -1449.8381 -1993.7177 543.8797 282.88 -288.26 206 -1452.0762 -2002.3299 550.2536 286.20 -118.99 207 -1451.6827 -2005.2845 553.6017 287.94 386.35 208 -1449.7589 -2011.3753 561.6164 292.11 505.96 209 -1450.2515 -2017.9007 567.6492 295.25 -125.75 210 -1456.1856 -2014.9794 558.7937 290.64 -436.42 211 -1457.9197 -2026.4829 568.5632 295.72 -500.26 212 -1458.2294 -2015.9574 557.7280 290.09 -158.82 213 -1452.0751 -2025.0524 572.9773 298.02 101.33 214 -1453.3836 -2015.2375 561.8539 292.23 -247.45 215 -1453.3875 -2021.1793 567.7918 295.32 -357.65 216 -1454.6747 -2017.2771 562.6024 292.62 -598.84 217 -1455.4896 -2013.0665 557.5770 290.01 8.50 218 -1456.0246 -2018.0110 561.9864 292.30 -24.85 219 -1458.5505 -1999.7690 541.2185 281.50 41.97 220 -1463.9006 -2017.4136 553.5130 287.90 -236.91 221 -1464.9167 -1995.8034 530.8866 276.13 -596.32 222 -1460.8856 -2007.9280 547.0424 284.53 -155.99 223 -1459.9012 -1998.0194 538.1182 279.89 111.41 224 -1460.3595 -1996.6153 536.2559 278.92 572.54 225 -1461.9418 -2006.3399 544.3981 283.15 -349.91 226 -1463.5540 -1993.1084 529.5544 275.43 -614.11 227 -1464.7368 -2014.2145 549.4777 285.80 -370.93 228 -1463.2705 -1999.3505 536.0800 278.83 655.26 229 -1460.9070 -2023.5063 562.5993 292.62 576.27 230 -1461.4803 -2009.3909 547.9106 284.98 -1176.98 231 -1463.6930 -2018.1228 554.4299 288.37 -1291.56 232 -1459.3145 -2023.2195 563.9051 293.30 -538.62 233 -1454.8716 -2014.4043 559.5327 291.03 506.06 234 -1453.0901 -2028.5778 575.4877 299.32 -581.43 235 -1453.1742 -2006.6513 553.4770 287.88 -1682.29 236 -1454.7135 -2022.8285 568.1150 295.49 -1135.85 237 -1454.2518 -2012.4438 558.1920 290.33 -345.76 238 -1453.8956 -2005.8058 551.9102 287.06 29.18 239 -1454.5544 -2006.6595 552.1051 287.16 -1127.05 240 -1453.4978 -1988.2208 534.7230 278.12 -1383.74 241 -1452.7870 -2001.9101 549.1231 285.61 -552.21 242 -1452.4769 -1986.7295 534.2526 277.88 317.28 243 -1453.1373 -1996.0689 542.9316 282.39 200.73 244 -1455.9067 -1996.0237 540.1171 280.93 -1042.33 245 -1458.0797 -1993.8242 535.7445 278.65 -930.02 246 -1459.5387 -2008.2865 548.7478 285.42 -183.07 247 -1465.4562 -2008.7462 543.2900 282.58 307.67 248 -1466.1744 -2023.4008 557.2264 289.83 -477.29 249 -1466.4139 -2009.7338 543.3199 282.59 -1371.28 250 -1467.0417 -2008.4231 541.3814 281.59 -808.23 Instantaneous Values for Frame Saved at 250 Dynamics Steps Current Time 0.5000 Picosecond Current Potential -2008.4231 Kcal/mole Current Kinetic 541.3814 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 -1464.0672 -2011.7619 547.6947 284.87 -28.73 252 -1464.3356 -2006.2085 541.8729 281.84 478.30 253 -1458.9808 -2015.0021 556.0213 289.20 -495.35 254 -1457.9353 -1999.9160 541.9808 281.90 -1332.96 255 -1458.7858 -2013.8752 555.0894 288.72 -708.90 256 -1456.2260 -2009.1594 552.9334 287.59 132.74 257 -1458.3050 -2011.0579 552.7528 287.50 455.83 258 -1455.2357 -2019.7909 564.5552 293.64 -978.70 259 -1451.4203 -2000.3227 548.9024 285.50 -1506.14 260 -1450.8486 -2025.1071 574.2586 298.69 -767.58 261 -1446.6847 -2006.8504 560.1657 291.36 168.12 262 -1449.6897 -2019.4672 569.7776 296.35 62.53 263 -1453.0582 -2012.2728 559.2146 290.86 -1460.00 264 -1446.1732 -2010.1367 563.9635 293.33 -1313.70 265 -1446.0780 -2024.5208 578.4428 300.86 -501.36 266 -1440.9146 -2018.3681 577.4535 300.35 496.57 267 -1442.8683 -2030.2367 587.3684 305.50 -530.49 268 -1439.2292 -2013.0707 573.8415 298.47 -1335.70 269 -1437.8916 -2030.5134 592.6219 308.24 -707.89 270 -1434.8318 -2011.4082 576.5763 299.89 9.31 271 -1434.0265 -2019.7764 585.7499 304.66 339.40 272 -1435.5372 -2013.0373 577.5001 300.37 -839.91 273 -1435.2081 -1996.2425 561.0345 291.81 -642.71 274 -1436.2529 -2020.6887 584.4358 303.98 120.72 275 -1437.8466 -1996.6765 558.8299 290.66 658.18 276 -1437.8474 -2018.5695 580.7221 302.05 -102.36 277 -1437.2284 -2004.8736 567.6452 295.25 -852.84 278 -1437.3100 -2014.2098 576.8998 300.06 141.41 279 -1436.3483 -2016.0285 579.6802 301.51 518.75 280 -1441.0570 -2011.0429 569.9859 296.46 520.12 281 -1442.0674 -2026.8900 584.8226 304.18 -802.00 282 -1442.4444 -2008.0628 565.6184 294.19 -490.80 283 -1444.5557 -2031.6453 587.0895 305.36 575.76 284 -1441.9524 -2004.9345 562.9821 292.82 611.94 285 -1443.4588 -2013.4215 569.9627 296.45 178.62 286 -1441.8237 -2007.2900 565.4662 294.11 -684.35 287 -1439.3654 -1998.4620 559.0966 290.80 753.21 288 -1440.0838 -2020.3909 580.3072 301.83 1487.62 289 -1438.8481 -1994.5292 555.6811 289.02 1003.88 290 -1446.4914 -2025.2170 578.7256 301.01 -221.45 291 -1447.1799 -2014.5587 567.3788 295.11 -373.05 292 -1446.8577 -2032.5718 585.7141 304.64 1002.85 293 -1450.7655 -2035.9982 585.2327 304.39 855.62 294 -1447.8211 -2023.2203 575.3992 299.28 195.89 295 -1449.8096 -2030.4281 580.6185 301.99 -1124.20 296 -1447.9554 -2014.2482 566.2927 294.54 -240.67 297 -1453.2525 -2035.1818 581.9293 302.68 1233.54 298 -1449.9803 -2011.2438 561.2635 291.93 1134.82 299 -1449.5915 -2007.6132 558.0217 290.24 315.08 300 -1447.3891 -2008.5122 561.1230 291.85 -620.87 Average Values for the Last 100 Out of 300 Dynamics Steps Simulation Time 0.6000 Picosecond Total Energy -1451.3245 Kcal/mole (+/- 8.6811) Potential Energy -2011.5709 Kcal/mole (+/- 11.0154) Kinetic Energy 560.2465 Kcal/mole (+/- 14.7906) Temperature 291.40 Kelvin (+/- 7.69) Pressure -195.85 Atmosphere (+/- 679.64) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 300 Dynamics Steps Current Time 0.6000 Picosecond Current Potential -2008.5122 Kcal/mole Current Kinetic 561.1230 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 -1442.4205 -2001.4111 558.9906 290.74 582.05 302 -1444.2954 -2020.4316 576.1363 299.66 1652.20 303 -1441.8365 -1999.5036 557.6671 290.06 1037.32 304 -1446.2827 -2003.9868 557.7041 290.08 -463.24 305 -1444.2449 -2002.6596 558.4146 290.44 -773.94 306 -1441.6264 -2009.7992 568.1728 295.52 1220.31 307 -1441.1681 -2022.2337 581.0656 302.23 1907.63 308 -1443.3084 -2005.8017 562.4933 292.57 513.38 309 -1444.4481 -2012.7807 568.3326 295.60 -1290.83 310 -1446.0921 -2003.5470 557.4550 289.95 -925.00 311 -1446.9867 -2013.5647 566.5780 294.69 1277.72 312 -1451.2981 -2017.3192 566.0211 294.40 1387.80 313 -1455.0906 -2000.8027 545.7121 283.84 -110.98 314 -1455.8669 -2004.9530 549.0861 285.59 -1607.70 315 -1454.4939 -1986.0221 531.5282 276.46 -359.65 316 -1452.6344 -2004.6340 551.9996 287.11 1822.99 317 -1457.1652 -1986.4237 529.2585 275.28 1530.65 318 -1458.6291 -1988.2410 529.6119 275.46 -201.56 319 -1462.5104 -1987.7770 525.2666 273.20 -1549.96 320 -1459.1256 -1983.5866 524.4610 272.78 372.10 321 -1455.6959 -2009.5141 553.8183 288.05 1789.37 322 -1454.8159 -1992.4070 537.5912 279.61 995.26 323 -1455.5890 -2012.9722 557.3832 289.91 -1102.74 324 -1451.4111 -1995.7859 544.3748 283.14 -1580.93 325 -1449.0994 -2017.6568 568.5574 295.72 646.09 326 -1451.5352 -2032.7571 581.2219 302.31 1103.65 327 -1455.9082 -2017.0294 561.1211 291.85 -58.21 328 -1458.7391 -2026.7751 568.0359 295.45 -2039.77 329 -1454.7899 -1997.2532 542.4633 282.15 -1297.46 330 -1450.5261 -2018.1236 567.5975 295.22 881.43 331 -1446.2570 -1996.6263 550.3693 286.26 930.30 332 -1445.5336 -1987.8575 542.3239 282.08 -534.06 333 -1443.9871 -1980.6462 536.6591 279.13 -2129.65 334 -1440.0208 -1964.9007 524.8800 273.00 -138.96 335 -1441.4551 -1994.8974 553.4423 287.86 1629.95 336 -1441.1170 -1980.2495 539.1325 280.42 903.09 337 -1443.0688 -2001.6442 558.5754 290.53 -1513.77 338 -1442.2058 -1993.9057 551.7000 286.95 -2580.48 339 -1436.0313 -2007.2301 571.1988 297.09 198.01 340 -1439.5967 -2024.4930 584.8963 304.22 1450.91 341 -1446.4533 -2004.5653 558.1120 290.29 -230.26 342 -1445.9425 -2016.8965 570.9540 296.97 -3048.63 343 -1442.0407 -1991.2339 549.1932 285.65 -2256.90 344 -1439.0085 -2001.5355 562.5269 292.58 1455.44 345 -1438.7482 -1998.0912 559.3429 290.93 2051.65 346 -1438.8492 -1988.5933 549.7440 285.93 -507.98 347 -1439.9523 -1999.4755 559.5232 291.02 -3277.51 348 -1435.5384 -1982.1811 546.6428 284.32 -1290.59 349 -1438.0946 -2009.0854 570.9908 296.99 2229.93 350 -1438.9717 -2001.5368 562.5652 292.60 1668.59 Instantaneous Values for Frame Saved at 350 Dynamics Steps Current Time 0.7000 Picosecond Current Potential -2001.5368 Kcal/mole Current Kinetic 562.5652 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 -1440.4650 -1998.3145 557.8495 290.15 -1808.82 352 -1437.5499 -1994.7309 557.1810 289.80 -3764.90 353 -1436.1169 -1980.3729 544.2560 283.08 -466.86 354 -1436.6476 -1997.3204 560.6728 291.62 2827.67 355 -1438.7726 -1978.1401 539.3675 280.54 1583.03 356 -1433.0787 -1984.5704 551.4918 286.84 -2032.54 357 -1426.0915 -1979.6866 553.5951 287.94 -2913.24 358 -1424.3754 -1975.4577 551.0822 286.63 988.90 359 -1428.1918 -1993.1169 564.9250 293.83 3205.85 360 -1425.4700 -1984.6928 559.2228 290.86 897.79 361 -1430.0835 -1995.7326 565.6490 294.21 -2644.62 362 -1423.2666 -1988.7553 565.4887 294.12 -2010.72 363 -1424.1168 -1994.3154 570.1985 296.57 2055.97 364 -1425.2942 -1999.4731 574.1790 298.64 2996.88 365 -1431.7441 -1990.1014 558.3573 290.41 -70.86 366 -1433.2790 -1998.3516 565.0726 293.91 -2617.15 367 -1429.7682 -1991.0114 561.2432 291.92 -714.77 368 -1431.7830 -1994.5716 562.7886 292.72 2923.37 369 -1430.0973 -2001.4166 571.3193 297.16 2365.98 370 -1432.0913 -1996.5866 564.4954 293.61 -1213.92 371 -1430.3327 -2010.5506 580.2179 301.78 -2575.93 372 -1426.5701 -2001.1740 574.6039 298.87 100.28 373 -1425.8552 -2003.5510 577.6958 300.47 2834.32 374 -1425.6480 -2002.9927 577.3447 300.29 1135.01 375 -1424.0629 -1993.7847 569.7218 296.33 -1758.77 376 -1422.9695 -2004.9634 581.9938 302.71 -1903.11 377 -1422.0665 -1992.5158 570.4493 296.70 1155.43 378 -1420.8976 -2009.6934 588.7959 306.25 2682.79 379 -1422.6650 -2011.5853 588.9204 306.31 187.95 380 -1424.6167 -2025.2799 600.6632 312.42 -2071.95 381 -1422.5763 -2034.6804 612.1040 318.37 -1474.17 382 -1422.9521 -2020.3998 597.4478 310.75 1678.09 383 -1422.3800 -2032.1324 609.7524 317.15 2194.34 384 -1425.9448 -2016.1972 590.2524 307.00 -122.78 385 -1424.2483 -2028.0768 603.8285 314.07 -1688.29 386 -1426.2703 -2002.1091 575.8387 299.51 -419.62 387 -1428.7453 -1996.3150 567.5697 295.21 2653.57 388 -1427.4944 -1999.1820 571.6876 297.35 2242.50 389 -1428.7563 -1987.8340 559.0777 290.79 -29.90 390 -1431.1728 -2015.1914 584.0185 303.76 -1421.20 391 -1432.0314 -1994.2867 562.2553 292.44 321.19 392 -1431.8289 -2014.8427 583.0138 303.24 2725.31 393 -1432.7435 -2008.3857 575.6422 299.41 1627.84 394 -1432.4742 -2008.4366 575.9624 299.57 -771.75 395 -1429.5287 -2017.6734 588.1447 305.91 -1547.19 396 -1431.5347 -1995.0576 563.5228 293.10 1342.08 397 -1429.4939 -1998.5856 569.0917 296.00 3153.19 398 -1431.9282 -1982.4947 550.5665 286.36 1320.28 399 -1427.9120 -1996.6271 568.7151 295.80 -1098.96 400 -1429.3717 -1992.5349 563.1631 292.91 -711.70 Average Values for the Last 100 Out of 400 Dynamics Steps Simulation Time 0.8000 Picosecond Total Energy -1437.8386 Kcal/mole (+/- 10.9269) Potential Energy -2001.1525 Kcal/mole (+/- 13.6378) Kinetic Energy 563.3139 Kcal/mole (+/- 17.4684) Temperature 292.99 Kelvin (+/- 9.09) Pressure 97.13 Atmosphere (+/- 1717.60) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 400 Dynamics Steps Current Time 0.8000 Picosecond Current Potential -1992.5349 Kcal/mole Current Kinetic 563.1631 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 -1429.1752 -1992.5319 563.3567 293.02 2532.28 402 -1425.7515 -1996.1756 570.4241 296.69 3140.68 403 -1427.0238 -1994.3062 567.2824 295.06 739.25 404 -1431.8863 -2009.2164 577.3300 300.28 -1369.18 405 -1432.1275 -2007.0433 574.9158 299.03 50.43 406 -1429.7230 -2011.8259 582.1030 302.77 2696.47 407 -1431.8209 -1997.2950 565.4741 294.12 2400.71 408 -1432.8204 -1996.7635 563.9431 293.32 -304.78 409 -1432.7632 -1994.8156 562.0524 292.34 -1380.09 410 -1429.7778 -2001.4123 571.6345 297.32 822.79 411 -1426.2873 -1994.2867 567.9995 295.43 2854.88 412 -1435.3614 -1995.6865 560.3251 291.44 1960.37 413 -1436.3043 -2002.1759 565.8717 294.32 -877.82 414 -1432.7624 -2004.6747 571.9123 297.47 -1191.87 415 -1432.7268 -2017.8787 585.1519 304.35 960.47 416 -1433.6882 -2007.8040 574.1158 298.61 2458.86 417 -1435.2101 -2013.3847 578.1746 300.72 1139.16 418 -1436.3185 -2002.2636 565.9451 294.36 -1066.75 419 -1433.2677 -2001.7599 568.4921 295.69 -593.45 420 -1431.5657 -1996.7789 565.2133 293.98 1742.31 421 -1432.8624 -1990.3153 557.4529 289.94 3013.89 422 -1429.1256 -1991.7442 562.6185 292.63 1326.24 423 -1429.5529 -1985.6192 556.0663 289.22 -351.12 424 -1429.8191 -1994.8900 565.0708 293.91 372.84 425 -1430.2256 -1983.6999 553.4743 287.88 2529.86 426 -1431.6462 -1985.6898 554.0436 288.17 3040.52 427 -1428.8737 -1977.7309 548.8572 285.47 1318.08 428 -1436.1267 -1983.8616 547.7349 284.89 578.58 429 -1441.1553 -1993.8596 552.7043 287.47 1562.03 430 -1447.0701 -1995.6645 548.5944 285.34 3000.66 431 -1451.9183 -2012.5502 560.6318 291.60 2399.06 432 -1448.3404 -2014.5833 566.2429 294.52 651.02 433 -1452.0287 -2027.2807 575.2520 299.20 384.48 434 -1449.2790 -2035.7747 586.4957 305.05 1418.55 435 -1448.7723 -2023.4389 574.6666 298.90 2081.91 436 -1450.2103 -2022.6177 572.4074 297.72 1408.71 437 -1453.7681 -2016.4286 562.6605 292.65 368.36 438 -1453.6096 -2006.1993 552.5897 287.41 825.45 439 -1453.7671 -2006.3422 552.5752 287.41 2100.79 440 -1454.2766 -1998.8608 544.5842 283.25 2497.29 441 -1454.7678 -2008.8984 554.1306 288.22 1529.98 442 -1453.4603 -2012.1478 558.6875 290.59 685.55 443 -1451.3949 -2019.7959 568.4010 295.64 1503.35 444 -1452.2880 -2031.7121 579.4240 301.37 2074.37 445 -1452.8928 -2020.8589 567.9661 295.41 1628.00 446 -1453.0220 -2038.9807 585.9588 304.77 481.30 447 -1449.3586 -2030.0044 580.6458 302.01 424.74 448 -1448.0419 -2031.3786 583.3367 303.41 1752.42 449 -1454.0247 -2023.1361 569.1114 296.01 1988.38 450 -1455.0722 -2009.8925 554.8202 288.58 1530.67 Instantaneous Values for Frame Saved at 450 Dynamics Steps Current Time 0.9000 Picosecond Current Potential -2009.8925 Kcal/mole Current Kinetic 554.8202 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 -1453.9011 -2024.9929 571.0919 297.04 521.47 452 -1451.0184 -2008.5332 557.5148 289.98 1241.48 453 -1452.0993 -2028.0244 575.9251 299.55 2102.88 454 -1451.0422 -2002.2877 551.2455 286.72 1493.48 455 -1452.5751 -2010.6945 558.1193 290.29 1085.74 456 -1452.6181 -2021.4093 568.7912 295.84 653.72 457 -1453.9489 -2012.1968 558.2479 290.36 1391.28 458 -1456.9660 -2027.1366 570.1706 296.56 1219.69 459 -1458.9884 -1993.7543 534.7659 278.14 825.99 460 -1462.8164 -2017.5113 554.6949 288.51 998.72 461 -1459.0312 -2017.6383 558.6070 290.54 1125.77 462 -1461.0870 -2018.4814 557.3944 289.91 1654.07 463 -1463.6546 -2029.1304 565.4758 294.12 615.11 464 -1459.5413 -2009.3336 549.7923 285.96 605.26 465 -1461.5876 -2047.9452 586.3576 304.98 934.81 466 -1462.0668 -2033.3002 571.2335 297.11 1184.68 467 -1467.9129 -2052.6930 584.7801 304.16 840.73 468 -1467.6414 -2030.2861 562.6447 292.64 -654.33 469 -1467.5502 -2016.1482 548.5979 285.34 184.58 470 -1462.1926 -2039.2958 577.1032 300.16 1278.40 471 -1460.3468 -2018.3069 557.9601 290.21 1922.38 472 -1461.0438 -2033.6359 572.5922 297.82 556.50 473 -1462.0732 -2005.2028 543.1296 282.49 -552.14 474 -1462.5987 -2023.2076 560.6089 291.59 880.93 475 -1460.9865 -2031.6049 570.6183 296.79 1977.29 476 -1456.9438 -2030.0665 573.1227 298.09 2116.89 477 -1457.9085 -2031.6745 573.7660 298.43 -234.39 478 -1455.7089 -1998.6110 542.9021 282.38 -723.91 479 -1457.7776 -2018.8527 561.0752 291.83 1489.62 480 -1450.3723 -2000.3731 550.0008 286.07 3108.71 481 -1444.5871 -2007.0293 562.4423 292.54 2227.23 482 -1443.9718 -2001.1705 557.1987 289.81 -536.57 483 -1439.6106 -1985.4915 545.8810 283.93 -78.04 484 -1442.2244 -2011.9853 569.7609 296.35 2151.00 485 -1442.1839 -2005.5591 563.3751 293.02 2982.83 486 -1441.3799 -2017.9925 576.6127 299.91 699.04 487 -1441.3829 -2011.4367 570.0538 296.50 -1611.23 488 -1445.2081 -2010.1821 564.9740 293.86 -177.85 489 -1445.8169 -2012.3065 566.4896 294.64 2447.38 490 -1444.4514 -2012.7196 568.2682 295.57 2372.08 491 -1447.2803 -2009.4207 562.1404 292.38 -541.29 492 -1443.8181 -2010.7399 566.9217 294.87 -1905.27 493 -1446.4420 -2005.9655 559.5236 291.02 103.38 494 -1443.0677 -2017.4780 574.4103 298.76 2102.49 495 -1444.8272 -2024.1018 579.2746 301.29 606.21 496 -1443.3769 -2029.5079 586.1309 304.86 -2131.90 497 -1441.5401 -2033.2142 591.6741 307.74 -2593.42 498 -1438.9129 -2019.4065 580.4936 301.93 27.76 499 -1438.9628 -2031.6973 592.7344 308.30 1441.73 500 -1440.8811 -2023.4522 582.5711 303.01 -424.24 Average Values for the Last 100 Out of 500 Dynamics Steps Simulation Time 1.0000 Picosecond Total Energy -1446.3704 Kcal/mole (+/- 11.3158) Potential Energy -2012.2522 Kcal/mole (+/- 15.1885) Kinetic Energy 565.8818 Kcal/mole (+/- 11.7572) Temperature 294.33 Kelvin (+/- 6.12) Pressure 978.47 Atmosphere (+/- 1267.06) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 500 Dynamics Steps Current Time 1.0000 Picosecond Current Potential -2023.4522 Kcal/mole Current Kinetic 582.5711 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 -1440.7978 -2025.7664 584.9685 304.26 -2478.39 502 -1438.9921 -2018.8026 579.8105 301.57 -1868.23 503 -1440.4604 -2004.0450 563.5846 293.13 811.28 504 -1437.5161 -2015.5236 578.0075 300.64 1079.63 505 -1439.0741 -2010.6143 571.5402 297.27 -1193.37 506 -1442.1333 -2022.3507 580.2174 301.78 -2878.67 507 -1442.6657 -2010.7940 568.1284 295.50 -1509.39 508 -1442.7951 -2003.9384 561.1433 291.86 1404.31 509 -1439.6211 -2008.7739 569.1528 296.03 828.46 510 -1440.2871 -2001.8525 561.5654 292.08 -1758.58 511 -1438.8683 -2009.3933 570.5250 296.74 -2855.89 512 -1434.4797 -1979.1607 544.6810 283.30 -631.61 513 -1435.4293 -1988.8089 553.3796 287.83 1941.04 514 -1437.1612 -1984.8269 547.6657 284.85 559.03 515 -1437.8154 -1988.3086 550.4931 286.32 -2324.11 516 -1435.6616 -2006.1061 570.4445 296.70 -3095.95 517 -1435.0875 -1983.1305 548.0430 285.05 34.99 518 -1440.5364 -2007.1727 566.6363 294.72 1763.14 519 -1440.8319 -1993.6372 552.8053 287.53 -321.08 520 -1443.9042 -2005.5266 561.6224 292.11 -2817.63 521 -1436.9009 -1993.7907 556.8898 289.65 -2564.57 522 -1433.4063 -1977.8433 544.4371 283.17 1310.20 523 -1436.8958 -1994.7538 557.8580 290.16 2181.49 524 -1443.2915 -1976.9778 533.6862 277.58 -553.56 525 -1447.0293 -2008.3748 561.3456 291.97 -3300.06 526 -1444.0905 -1988.2520 544.1615 283.03 -2074.37 527 -1441.6504 -2003.5490 561.8986 292.26 1862.63 528 -1443.8765 -2001.7900 557.9136 290.18 1590.96 529 -1446.1940 -1994.6405 548.4465 285.26 -1236.60 530 -1445.1014 -2013.9041 568.8027 295.85 -3618.84 531 -1438.7414 -1969.9018 531.1604 276.27 -1067.53 532 -1437.8171 -1990.8392 553.0222 287.64 2314.75 533 -1440.1787 -1959.8542 519.6755 270.30 1629.79 534 -1438.6840 -1976.5758 537.8918 279.77 -1268.81 535 -1440.4171 -1974.3982 533.9810 277.74 -2844.40 536 -1440.2912 -1964.7224 524.4312 272.77 584.01 537 -1435.8637 -1986.9003 551.0366 286.61 2599.00 538 -1431.1159 -1974.8714 543.7555 282.82 1341.27 539 -1433.4984 -2007.6478 574.1494 298.63 -1746.36 540 -1430.9849 -1994.0366 563.0517 292.86 -2183.95 541 -1429.4242 -2012.7276 583.3033 303.39 837.06 542 -1428.7956 -2008.3386 579.5430 301.43 2180.61 543 -1430.0166 -2010.1142 580.0977 301.72 806.69 544 -1429.3714 -2005.2733 575.9019 299.54 -2008.59 545 -1424.1637 -1980.7548 556.5911 289.50 -1242.33 546 -1425.2393 -1991.0866 565.8473 294.31 1438.49 547 -1423.8675 -1970.4022 546.5347 284.27 2527.52 548 -1421.3990 -1984.9129 563.5139 293.10 527.90 549 -1424.4157 -1968.1735 543.7578 282.82 -2036.42 550 -1416.8087 -1976.4986 559.6898 291.11 -1066.11 Instantaneous Values for Frame Saved at 550 Dynamics Steps Current Time 1.1000 Picosecond Current Potential -1976.4986 Kcal/mole Current Kinetic 559.6898 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 -1419.2196 -1985.1727 565.9531 294.37 1498.22 552 -1421.2015 -1990.9294 569.7279 296.33 2229.74 553 -1422.6761 -2003.3880 580.7119 302.04 -1164.53 554 -1416.8502 -1985.2535 568.4033 295.64 -2895.31 555 -1417.7800 -2001.4947 583.7147 303.60 -1069.14 556 -1418.2399 -1990.8245 572.5846 297.81 1583.37 557 -1419.5565 -2007.3572 587.8007 305.73 1389.82 558 -1422.5821 -1988.0148 565.4328 294.09 -1997.19 559 -1423.8828 -1978.6569 554.7740 288.55 -2634.81 560 -1421.6201 -1992.1089 570.4888 296.72 -457.59 561 -1417.0967 -1968.7842 551.6875 286.95 2261.91 562 -1419.2330 -1994.5243 575.2913 299.22 1191.41 563 -1421.9994 -1963.3754 541.3759 281.58 -2029.20 564 -1419.3960 -1968.6960 549.3000 285.70 -1856.19 565 -1419.2859 -1971.5363 552.2503 287.24 654.23 566 -1419.2425 -1963.0932 543.8508 282.87 2650.54 567 -1420.9912 -1988.4119 567.4207 295.13 98.16 568 -1421.9138 -1963.8468 541.9330 281.87 -2412.45 569 -1422.5218 -1989.6957 567.1739 295.00 -1867.56 570 -1416.1268 -1974.0268 557.9000 290.18 687.25 571 -1415.4358 -1991.2173 575.7816 299.48 1824.60 572 -1413.2095 -1986.5244 573.3149 298.19 -1289.58 573 -1408.0253 -1973.8940 565.8688 294.32 -2785.65 574 -1406.2505 -1991.9148 585.6644 304.62 -1670.10 575 -1410.4274 -1960.3816 549.9542 286.04 666.83 576 -1411.1994 -1981.0635 569.8641 296.40 306.78 577 -1411.9538 -1960.6983 548.7445 285.41 -2253.73 578 -1411.0270 -1967.4439 556.4169 289.41 -2219.11 579 -1407.3073 -1971.9123 564.6050 293.66 -615.89 580 -1404.3628 -1950.0406 545.6779 283.82 999.21 581 -1407.2331 -1972.8638 565.6307 294.20 -506.21 582 -1404.1033 -1960.1531 556.0498 289.21 -2137.23 583 -1401.4909 -1981.8512 580.3603 301.86 -1332.20 584 -1405.6332 -1975.7876 570.1544 296.55 -75.66 585 -1405.3192 -1968.2117 562.8924 292.77 467.60 586 -1405.7334 -1975.2479 569.5146 296.22 -1456.88 587 -1410.1877 -1961.3119 551.1241 286.65 -2005.40 588 -1410.2319 -1982.0605 571.8286 297.42 -499.55 589 -1404.9863 -1961.6501 556.6638 289.53 628.47 590 -1405.0591 -1964.6538 559.5947 291.06 320.84 591 -1406.1260 -1978.7069 572.5809 297.81 -1663.58 592 -1406.9910 -1966.4617 559.4708 290.99 -1337.71 593 -1403.6930 -2003.1928 599.4998 311.81 478.06 594 -1401.9686 -1968.4983 566.5297 294.67 788.88 595 -1405.7632 -1974.4970 568.7338 295.81 -463.72 596 -1403.7398 -1987.6954 583.9556 303.73 -2046.37 597 -1403.7728 -1977.1495 573.3767 298.23 -406.46 598 -1406.2790 -2011.2658 604.9868 314.67 813.49 599 -1404.6493 -1963.9069 559.2576 290.88 390.76 600 -1407.2009 -1978.0993 570.8984 296.94 -1173.46 Average Values for the Last 100 Out of 600 Dynamics Steps Simulation Time 1.2000 Picosecond Total Energy -1424.3443 Kcal/mole (+/- 13.9549) Potential Energy -1986.4799 Kcal/mole (+/- 17.1265) Kinetic Energy 562.1356 Kcal/mole (+/- 15.0649) Temperature 292.38 Kelvin (+/- 7.84) Pressure -427.83 Atmosphere (+/- 1668.77) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 600 Dynamics Steps Current Time 1.2000 Picosecond Current Potential -1978.0993 Kcal/mole Current Kinetic 570.8984 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 -1404.8499 -1974.8586 570.0087 296.47 -1750.73 602 -1406.2524 -1979.7811 573.5287 298.31 864.21 603 -1401.1481 -1987.6716 586.5235 305.06 1247.15 604 -1403.0365 -1947.2588 544.2223 283.06 183.84 605 -1403.2311 -1972.6189 569.3878 296.15 -1366.98 606 -1396.7815 -1950.3383 553.5568 287.92 -421.79 607 -1398.1634 -1984.9637 586.8003 305.21 2259.31 608 -1403.0364 -1973.6517 570.6153 296.79 1117.07 609 -1400.6341 -1948.5777 547.9436 285.00 -509.82 610 -1404.0450 -1975.7166 571.6716 297.34 -1400.94 611 -1404.2417 -1951.5222 547.2804 284.65 765.77 612 -1409.9846 -1995.2653 585.2808 304.42 2186.06 613 -1410.9070 -1966.4262 555.5192 288.94 450.71 614 -1410.0206 -1969.7951 559.7745 291.15 -935.43 615 -1409.8809 -1980.5079 570.6269 296.80 -1294.58 616 -1411.1397 -1974.5065 563.3668 293.02 1060.33 617 -1410.2556 -2006.4299 596.1742 310.08 1070.51 618 -1410.2377 -1963.8293 553.5916 287.94 -552.82 619 -1411.4979 -1980.2762 568.7783 295.83 -1620.72 620 -1414.2284 -1956.7359 542.5075 282.17 -898.18 621 -1416.3561 -1977.6231 561.2670 291.93 1209.92 622 -1422.2288 -1970.6588 548.4300 285.25 94.92 623 -1417.2983 -1953.5606 536.2622 278.92 -1110.82 624 -1416.3903 -1975.3874 558.9971 290.75 -1676.26 625 -1414.2915 -1958.3724 544.0809 282.99 153.16 626 -1420.3388 -2003.9469 583.6081 303.55 918.81 627 -1419.8230 -1982.2273 562.4044 292.52 -1007.40 628 -1418.0589 -1988.2012 570.1422 296.54 -2249.19 629 -1416.6172 -1978.5404 561.9233 292.27 -1714.71 630 -1415.4359 -1969.7877 554.3518 288.33 1048.83 631 -1414.0448 -1985.7961 571.7513 297.38 658.06 632 -1416.9919 -1948.0219 531.0300 276.20 -1465.64 633 -1422.0868 -1956.5818 534.4951 278.00 -2398.15 634 -1416.9581 -1930.9171 513.9590 267.32 -257.79 635 -1417.7262 -1954.1562 536.4300 279.01 2302.91 636 -1416.8798 -1956.9846 540.1047 280.92 543.00 637 -1417.1066 -1957.8170 540.7104 281.24 -2334.81 638 -1418.2551 -1970.0095 551.7543 286.98 -3035.86 639 -1414.3385 -1964.2489 549.9105 286.02 290.35 640 -1416.1817 -1989.9639 573.7823 298.44 2121.55 641 -1420.4021 -1977.4680 557.0659 289.74 -374.07 642 -1421.8694 -1986.5443 564.6749 293.70 -3433.83 643 -1419.5985 -1982.2674 562.6688 292.66 -2817.53 644 -1415.7348 -1988.4744 572.7396 297.90 1310.36 645 -1417.5247 -1994.5014 576.9767 300.10 2150.21 646 -1420.4249 -1984.7634 564.3384 293.53 -1318.28 647 -1419.3765 -1991.2844 571.9078 297.46 -4364.07 648 -1414.0230 -1980.3800 566.3570 294.58 -2092.46 649 -1416.2042 -1992.5998 576.3956 299.80 2061.79 650 -1418.9281 -1981.0206 562.0925 292.36 1631.97 Instantaneous Values for Frame Saved at 650 Dynamics Steps Current Time 1.3000 Picosecond Current Potential -1981.0206 Kcal/mole Current Kinetic 562.0925 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 -1424.4644 -1977.7673 553.3030 287.79 -2719.97 652 -1427.8744 -1980.5764 552.7020 287.47 -4701.15 653 -1424.2925 -1982.1333 557.8408 290.15 -943.89 654 -1420.0660 -1989.5320 569.4660 296.19 2422.34 655 -1426.1990 -1975.1592 548.9602 285.53 506.07 656 -1427.9788 -1983.7270 555.7482 289.06 -3986.71 657 -1431.5110 -1982.4879 550.9769 286.58 -4304.09 658 -1427.3621 -1994.0425 566.6804 294.74 293.98 659 -1428.5973 -1987.2971 558.6998 290.59 2629.17 660 -1430.0283 -1981.5122 551.4840 286.84 -140.99 661 -1424.9948 -1991.7102 566.7154 294.76 -4122.88 662 -1428.6197 -1991.1712 562.5514 292.60 -2753.17 663 -1422.3846 -2011.8909 589.5064 306.62 1576.91 664 -1426.4348 -1992.3283 565.8935 294.33 1908.37 665 -1422.1106 -1995.3132 573.2026 298.14 -1609.23 666 -1424.7971 -1998.0308 573.2337 298.15 -4211.86 667 -1420.6639 -1995.7022 575.0383 299.09 -1460.23 668 -1420.1021 -2001.9695 581.8674 302.64 1955.38 669 -1420.2927 -1975.8533 555.5606 288.96 1282.99 670 -1420.0751 -1972.0207 551.9456 287.08 -2434.27 671 -1417.3596 -1976.1605 558.8009 290.65 -3502.42 672 -1412.1951 -1981.4726 569.2775 296.09 -218.93 673 -1410.2236 -1977.4307 567.2071 295.02 2162.06 674 -1412.2514 -1969.3602 557.1088 289.77 181.30 675 -1412.8510 -1970.2859 557.4349 289.94 -3142.37 676 -1412.6450 -1984.6096 571.9646 297.49 -3036.23 677 -1410.3576 -1994.0460 583.6884 303.59 142.52 678 -1409.8580 -1990.3911 580.5331 301.95 1550.52 679 -1411.5127 -1979.2459 567.7332 295.29 -927.49 680 -1408.8819 -1983.5523 574.6705 298.90 -3337.33 681 -1406.8747 -1994.7417 587.8669 305.76 -2186.98 682 -1408.3411 -1992.2058 583.8647 303.68 1038.39 683 -1406.8877 -1998.4605 591.5728 307.69 1075.96 684 -1405.9022 -1983.5685 577.6664 300.46 -2167.78 685 -1404.0997 -1998.1693 594.0696 308.99 -3467.88 686 -1405.7990 -2003.7135 597.9145 310.99 -1280.18 687 -1403.7883 -2000.1404 596.3520 310.18 1453.09 688 -1405.7820 -2005.5470 599.7650 311.95 14.44 689 -1405.1578 -1981.4742 576.3164 299.76 -2886.77 690 -1407.5831 -2003.1556 595.5725 309.77 -3032.70 691 -1402.5393 -1993.2812 590.7419 307.26 45.00 692 -1405.4806 -1999.5040 594.0234 308.97 1959.97 693 -1407.4819 -1988.3120 580.8302 302.10 -805.46 694 -1407.3666 -1983.5061 576.1395 299.66 -3252.14 695 -1405.6133 -2001.6698 596.0565 310.02 -2151.02 696 -1405.4964 -1988.2382 582.7418 303.10 1563.02 697 -1401.7719 -2003.2151 601.4432 312.82 2016.14 698 -1401.2036 -1986.2272 585.0236 304.28 -1092.74 699 -1401.4054 -1994.4004 592.9950 308.43 -2471.61 700 -1398.5101 -1999.9304 601.4203 312.81 -518.87 Average Values for the Last 100 Out of 700 Dynamics Steps Simulation Time 1.4000 Picosecond Total Energy -1413.6914 Kcal/mole (+/- 8.2437) Potential Energy -1981.3908 Kcal/mole (+/- 15.4914) Kinetic Energy 567.6994 Kcal/mole (+/- 17.5810) Temperature 295.27 Kelvin (+/- 9.14) Pressure -617.92 Atmosphere (+/- 1928.36) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 700 Dynamics Steps Current Time 1.4000 Picosecond Current Potential -1999.9304 Kcal/mole Current Kinetic 601.4203 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 -1399.6542 -2000.4492 600.7951 312.49 2472.20 702 -1400.9046 -2006.7987 605.8941 315.14 1509.15 703 -1405.1395 -1991.8282 586.6887 305.15 -1495.31 704 -1405.4164 -2008.3332 602.9168 313.59 -2033.65 705 -1405.8456 -2004.1351 598.2895 311.18 333.97 706 -1401.6366 -1999.1868 597.5502 310.80 2721.12 707 -1398.7555 -2001.4934 602.7380 313.50 1176.44 708 -1397.9399 -1983.0207 585.0808 304.31 -1213.05 709 -1398.8739 -2002.4544 603.5804 313.94 -1061.39 710 -1396.0729 -1990.7371 594.6642 309.30 1498.34 711 -1395.9542 -2002.5505 606.5963 315.51 3102.66 712 -1393.4413 -1997.8081 604.3668 314.35 860.86 713 -1394.8303 -1985.2992 590.4689 307.12 -1078.10 714 -1391.9928 -2007.8557 615.8629 320.32 -537.01 715 -1395.3402 -1987.5383 592.1981 308.02 2308.61 716 -1393.0898 -2005.2281 612.1383 318.39 3198.46 717 -1394.5728 -1981.8492 587.2764 305.46 681.76 718 -1393.9471 -1984.8007 590.8536 307.32 -593.47 719 -1393.3881 -1990.6119 597.2238 310.63 487.52 720 -1395.0334 -1978.3615 583.3281 303.40 3529.08 721 -1397.0100 -2000.2864 603.2764 313.78 3145.11 722 -1399.3353 -1978.4116 579.0764 301.19 394.44 723 -1401.7266 -1998.1057 596.3790 310.19 -736.06 724 -1402.9947 -1993.8523 590.8576 307.32 835.41 725 -1403.3104 -1987.5366 584.2262 303.87 3775.03 726 -1401.5166 -1991.9628 590.4462 307.10 2961.00 727 -1397.0461 -1967.4897 570.4436 296.70 519.60 728 -1393.0412 -1990.6084 597.5672 310.81 -353.18 729 -1391.1969 -1978.7237 587.5268 305.59 1617.54 730 -1392.2114 -1985.7451 593.5337 308.71 4149.62 731 -1396.6475 -1985.4793 588.8318 306.27 2440.77 732 -1398.2945 -1976.3397 578.0452 300.65 -226.37 733 -1399.1655 -2009.9346 610.7691 317.68 -706.01 734 -1397.4579 -1995.9831 598.5252 311.31 1997.78 735 -1399.1393 -2013.6218 614.4825 319.61 3796.61 736 -1400.9639 -1999.4200 598.4561 311.27 1485.25 737 -1407.8038 -1996.2408 588.4369 306.06 -845.79 738 -1409.6627 -2014.5974 604.9346 314.64 -748.89 739 -1404.2825 -1990.8505 586.5680 305.09 2609.73 740 -1403.1146 -2000.2511 597.1365 310.58 3482.96 741 -1403.2897 -1965.1667 561.8770 292.25 769.38 742 -1401.2898 -1980.9305 579.6407 301.48 -1326.54 743 -1398.3430 -1982.2343 583.8914 303.70 -522.47 744 -1395.8736 -1982.4107 586.5371 305.07 3082.26 745 -1398.3145 -1990.8026 592.4881 308.17 2837.96 746 -1400.7577 -1973.4723 572.7146 297.88 -142.03 747 -1404.0305 -2010.7194 606.6889 315.55 -2025.04 748 -1400.9522 -1994.7018 593.7496 308.82 89.12 749 -1400.3172 -2005.8361 605.5189 314.94 3044.96 750 -1398.2144 -1981.1003 582.8859 303.17 1699.54 Instantaneous Values for Frame Saved at 750 Dynamics Steps Current Time 1.5000 Picosecond Current Potential -1981.1003 Kcal/mole Current Kinetic 582.8859 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 -1399.4128 -1966.0840 566.6712 294.74 -867.20 752 -1399.1978 -1978.5066 579.3088 301.31 -1347.71 753 -1400.6705 -1964.3498 563.6794 293.18 1816.19 754 -1399.0071 -1971.9794 572.9723 298.02 3258.55 755 -1398.5436 -1945.6349 547.0913 284.56 1254.69 756 -1402.1896 -1966.9102 564.7206 293.72 -840.39 757 -1402.4356 -1979.2967 576.8611 300.04 -208.12 758 -1398.7995 -1998.9011 600.1016 312.13 2670.53 759 -1396.6944 -1992.5353 595.8409 309.91 2403.49 760 -1401.0057 -1967.5071 566.5014 294.65 242.55 761 -1401.8241 -1988.0025 586.1784 304.89 -1051.84 762 -1397.2132 -1966.8110 569.5978 296.26 843.09 763 -1392.7577 -1980.5291 587.7714 305.71 3106.13 764 -1391.5236 -1947.1882 555.6646 289.01 2168.77 765 -1391.4964 -1944.5405 553.0441 287.65 35.41 766 -1387.4062 -1959.5816 572.1754 297.60 -889.94 767 -1386.5448 -1960.1701 573.6253 298.36 1873.27 768 -1389.2899 -1986.0182 596.7283 310.37 2861.28 769 -1390.7004 -1957.6514 566.9510 294.88 882.67 770 -1388.2245 -1978.4815 590.2570 307.01 -1400.97 771 -1390.3766 -1981.3601 590.9835 307.38 -1075.68 772 -1391.4726 -2003.4411 611.9685 318.30 1830.17 773 -1389.0317 -1996.9080 607.8763 316.17 1670.65 774 -1387.0572 -1972.4135 585.3563 304.46 -518.38 775 -1389.5089 -1990.3760 600.8671 312.53 -2067.97 776 -1394.6098 -1982.8831 588.2733 305.97 -193.00 777 -1394.5604 -2001.9666 607.4061 315.93 2003.08 778 -1388.8139 -1983.5295 594.7156 309.33 967.99 779 -1395.0243 -1975.1904 580.1661 301.76 -1027.85 780 -1393.0148 -1976.6739 583.6591 303.57 -1108.65 781 -1394.4156 -1980.8330 586.4174 305.01 1304.95 782 -1393.1411 -1989.1489 596.0079 310.00 2137.65 783 -1395.7076 -1966.5244 570.8168 296.90 652.77 784 -1395.5054 -1968.7320 573.2266 298.15 -684.83 785 -1387.8237 -1970.1202 582.2966 302.87 206.87 786 -1384.5943 -1984.8055 600.2112 312.18 2235.87 787 -1383.2126 -1976.0121 592.7995 308.33 2059.32 788 -1379.8058 -1960.2533 580.4475 301.90 376.66 789 -1377.4298 -1960.0380 582.6081 303.03 -386.43 790 -1376.9521 -1962.3096 585.3575 304.46 1497.83 791 -1378.1176 -1979.5177 601.4000 312.80 2944.89 792 -1379.0308 -1967.9663 588.9355 306.32 1706.38 793 -1378.4210 -1956.9104 578.4893 300.89 -376.24 794 -1377.1796 -1944.8511 567.6715 295.26 -235.74 795 -1379.4072 -1960.8026 581.3954 302.40 2391.65 796 -1376.7047 -1967.8113 591.1066 307.45 3109.21 797 -1376.2106 -1956.6708 580.4602 301.91 1016.62 798 -1378.5348 -1951.6087 573.0739 298.07 -989.14 799 -1376.4011 -1945.9439 569.5428 296.23 260.28 800 -1373.4143 -1966.6893 593.2749 308.58 2938.48 Average Values for the Last 100 Out of 800 Dynamics Steps Simulation Time 1.6000 Picosecond Total Energy -1394.1955 Kcal/mole (+/- 8.1997) Potential Energy -1982.1613 Kcal/mole (+/- 17.0890) Kinetic Energy 587.9658 Kcal/mole (+/- 14.1031) Temperature 305.81 Kelvin (+/- 7.34) Pressure 924.28 Atmosphere (+/- 1616.98) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 800 Dynamics Steps Current Time 1.6000 Picosecond Current Potential -1966.6893 Kcal/mole Current Kinetic 593.2749 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 -1371.4038 -1974.7665 603.3627 313.82 2966.31 802 -1372.4692 -1973.9598 601.4905 312.85 159.62 803 -1378.2605 -1966.1153 587.8547 305.76 -1626.20 804 -1376.7904 -1967.6253 590.8349 307.31 550.34 805 -1375.5042 -1983.0256 607.5214 315.99 3512.40 806 -1377.4384 -1984.0146 606.5762 315.49 2880.12 807 -1379.1614 -1978.7680 599.6066 311.87 -906.48 808 -1375.2947 -1972.0024 596.7077 310.36 -2292.70 809 -1376.0955 -1977.8869 601.7915 313.01 881.06 810 -1380.0233 -1983.7178 603.6946 314.00 3856.60 811 -1382.8365 -1990.2663 607.4299 315.94 2078.46 812 -1380.0414 -1974.3065 594.2651 309.09 -1927.71 813 -1380.6769 -1966.4292 585.7523 304.66 -2105.52 814 -1375.0123 -1973.8648 598.8525 311.48 1852.69 815 -1372.2575 -1971.7498 599.4923 311.81 4202.49 816 -1376.0563 -1975.1309 599.0746 311.59 1625.09 817 -1376.3784 -1964.8910 588.5126 306.10 -2064.79 818 -1372.0622 -1964.0886 592.0264 307.93 -1384.50 819 -1364.9394 -1965.1479 600.2085 312.18 2750.23 820 -1367.3684 -1972.5771 605.2087 314.78 4233.54 821 -1372.1718 -1972.5933 600.4215 312.29 591.78 822 -1376.1140 -1965.6422 589.5282 306.63 -2280.85 823 -1379.1986 -1975.3133 596.1147 310.05 -934.52 824 -1373.5918 -1974.4413 600.8495 312.52 2837.63 825 -1376.8987 -1992.6928 615.7941 320.29 3485.26 826 -1389.7335 -1985.6116 595.8781 309.93 -170.20 827 -1389.8924 -1990.0052 600.1129 312.13 -2467.01 828 -1384.4585 -1993.0394 608.5809 316.54 -631.50 829 -1387.1262 -1983.0548 595.9286 309.96 2981.73 830 -1389.6898 -2003.9785 614.2887 319.51 2657.65 831 -1391.3171 -1979.8833 588.5662 306.13 -814.94 832 -1396.1110 -1985.3218 589.2107 306.46 -2430.40 833 -1393.1169 -1988.1730 595.0560 309.50 -478.41 834 -1390.7062 -1980.2595 589.5532 306.64 2737.11 835 -1390.4298 -1989.9572 599.5275 311.83 2092.42 836 -1395.2944 -1968.3139 573.0195 298.04 -1123.12 837 -1394.9266 -1976.8684 581.9417 302.68 -2624.82 838 -1396.0051 -1975.7204 579.7153 301.52 -351.97 839 -1391.5890 -1982.9152 591.3262 307.56 2834.87 840 -1394.7409 -1982.5224 587.7815 305.72 1428.41 841 -1394.0678 -1973.4737 579.4060 301.36 -1599.93 842 -1393.5751 -1982.1776 588.6025 306.15 -2516.94 843 -1389.2513 -1973.1505 583.8993 303.70 476.58 844 -1388.2641 -1988.5124 600.2483 312.20 2903.01 845 -1395.0627 -1966.7332 571.6705 297.34 1156.75 846 -1392.4890 -1966.1528 573.6637 298.38 -1849.55 847 -1393.5286 -1960.9961 567.4675 295.15 -1747.65 848 -1389.8784 -1968.2185 578.3401 300.81 1835.10 849 -1391.5507 -1974.4242 582.8734 303.17 3077.61 850 -1391.4272 -1963.2316 571.8044 297.41 786.51 Instantaneous Values for Frame Saved at 850 Dynamics Steps Current Time 1.7000 Picosecond Current Potential -1963.2316 Kcal/mole Current Kinetic 571.8044 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 -1390.1053 -1965.8167 575.7115 299.44 -2367.91 852 -1387.7179 -1960.2583 572.5404 297.79 -1385.16 853 -1389.5675 -1984.9967 595.4292 309.70 1797.88 854 -1390.2243 -1965.2767 575.0524 299.10 2288.63 855 -1388.7008 -1970.0036 581.3029 302.35 -445.00 856 -1389.1937 -1958.1670 568.9733 295.94 -3108.56 857 -1390.5272 -1960.7078 570.1806 296.56 -1089.23 858 -1390.3295 -1975.3648 585.0353 304.29 1939.74 859 -1390.1682 -1959.2808 569.1125 296.01 1604.63 860 -1393.8227 -1970.4407 576.6180 299.91 -1994.59 861 -1391.1925 -1963.1516 571.9592 297.49 -3531.21 862 -1389.0370 -1979.3400 590.3031 307.03 -767.14 863 -1391.2472 -1992.5650 601.3178 312.76 1804.74 864 -1392.8970 -1982.8537 589.9567 306.85 657.54 865 -1390.7120 -1982.9820 592.2700 308.05 -3114.37 866 -1387.3506 -1974.3121 586.9616 305.29 -3444.06 867 -1387.0363 -1984.2172 597.1809 310.61 127.56 868 -1384.1166 -1980.4045 596.2879 310.14 2337.03 869 -1382.5646 -1972.0143 589.4497 306.59 281.18 870 -1383.2393 -1959.6708 576.4315 299.82 -3272.02 871 -1383.3318 -1964.0849 580.7532 302.06 -2395.71 872 -1384.6903 -1976.8436 592.1532 307.99 1577.88 873 -1384.9079 -1977.4573 592.5494 308.20 3025.80 874 -1382.5291 -1976.4117 593.8826 308.89 -226.65 875 -1382.1093 -1959.6784 577.5691 300.41 -3172.21 876 -1376.5862 -1973.0481 596.4619 310.23 -980.22 877 -1374.2398 -1978.7086 604.4688 314.40 3123.41 878 -1375.5759 -1978.3546 602.7787 313.52 3016.24 879 -1379.1343 -1971.4637 592.3294 308.08 -1378.23 880 -1375.7222 -1960.2554 584.5333 304.03 -3098.15 881 -1374.4988 -1974.1274 599.6287 311.88 407.49 882 -1371.9885 -1981.5827 609.5942 317.06 4382.75 883 -1374.6799 -1982.9184 608.2385 316.36 2381.12 884 -1372.3586 -1970.6392 598.2805 311.18 -2261.33 885 -1370.2011 -1978.1644 607.9634 316.22 -2337.70 886 -1372.0316 -1975.5883 603.5567 313.92 2107.75 887 -1374.0972 -1987.9246 613.8274 319.27 4702.34 888 -1381.3320 -1983.9489 602.6169 313.44 1042.99 889 -1387.2437 -1970.2659 583.0222 303.24 -2916.14 890 -1382.4438 -1988.3330 605.8892 315.14 -1349.55 891 -1383.3963 -1981.1063 597.7100 310.88 3414.87 892 -1385.8966 -1998.4594 612.5628 318.61 4042.02 893 -1390.0707 -1987.0160 596.9453 310.49 -377.18 894 -1394.0546 -1986.8143 592.7597 308.31 -2894.08 895 -1389.1218 -1991.9121 602.7903 313.53 -103.15 896 -1386.1574 -1993.0595 606.9021 315.66 4273.43 897 -1385.2572 -1992.3334 607.0762 315.75 2935.95 898 -1383.3979 -1972.2790 588.8811 306.29 -1685.28 899 -1384.9941 -1980.6177 595.6236 309.80 -2909.44 900 -1385.4002 -1973.9769 588.5767 306.13 1015.46 Average Values for the Last 100 Out of 900 Dynamics Steps Simulation Time 1.8000 Picosecond Total Energy -1383.8948 Kcal/mole (+/- 7.7383) Potential Energy -1976.5291 Kcal/mole (+/- 9.7582) Kinetic Energy 592.6343 Kcal/mole (+/- 11.7008) Temperature 308.24 Kelvin (+/- 6.09) Pressure 307.86 Atmosphere (+/- 2318.49) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 900 Dynamics Steps Current Time 1.8000 Picosecond Current Potential -1973.9769 Kcal/mole Current Kinetic 588.5767 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 -1380.9892 -1987.7243 606.7351 315.58 4587.72 902 -1384.3752 -1975.4001 591.0249 307.41 2182.99 903 -1384.9446 -1971.0397 586.0951 304.84 -2040.26 904 -1378.4102 -1978.0722 599.6620 311.90 -2166.44 905 -1376.9453 -1972.9782 596.0328 310.01 2376.84 906 -1381.1232 -1981.1114 599.9882 312.07 4411.65 907 -1383.4971 -1961.5668 578.0696 300.67 1008.49 908 -1383.0866 -1968.4585 585.3720 304.47 -2888.22 909 -1379.5462 -1969.0561 589.5099 306.62 -1674.73 910 -1381.8396 -1981.9105 600.0709 312.11 3173.82 911 -1383.0380 -1988.2678 605.2298 314.79 3573.29 912 -1387.0096 -1985.2564 598.2469 311.16 -605.69 913 -1389.1638 -2007.9595 618.7957 321.85 -3706.11 914 -1385.4626 -2001.5039 616.0413 320.42 -1037.26 915 -1385.9259 -2008.2884 622.3624 323.71 3462.12 916 -1386.1555 -1990.2942 604.1387 314.23 2963.08 917 -1385.7480 -1983.5782 597.8302 310.95 -1194.20 918 -1384.9426 -1990.3252 605.3826 314.87 -3116.03 919 -1380.3482 -1976.8714 596.5233 310.27 613.22 920 -1378.9969 -1984.3179 605.3210 314.84 3941.55 921 -1381.5604 -1965.5915 584.0311 303.77 2456.99 922 -1378.8443 -1981.7112 602.8669 313.57 -1296.20 923 -1381.6124 -1984.3225 602.7101 313.48 -2211.02 924 -1379.6340 -1987.1438 607.5098 315.98 1751.77 925 -1379.6437 -1991.2656 611.6219 318.12 3845.98 926 -1382.4309 -1970.1193 587.6884 305.67 1622.77 927 -1383.1971 -1992.2057 609.0085 316.76 -1985.78 928 -1387.0287 -1978.2497 591.2210 307.51 -1476.29 929 -1388.6009 -1988.2436 599.6427 311.89 2593.39 930 -1391.5579 -1975.1083 583.5504 303.52 3422.26 931 -1393.2185 -1963.5527 570.3342 296.64 1119.09 932 -1394.7408 -1981.5627 586.8219 305.22 -1546.47 933 -1391.8874 -1964.9664 573.0790 298.07 89.84 934 -1389.3396 -1984.7518 595.4122 309.69 3280.11 935 -1390.4207 -1955.6698 565.2491 294.00 3388.86 936 -1394.5731 -1968.3317 573.7586 298.43 1051.90 937 -1394.7949 -1979.5691 584.7742 304.15 -794.27 938 -1394.4120 -1971.3585 576.9465 300.08 1367.27 939 -1392.9007 -1983.3993 590.4985 307.13 3496.51 940 -1388.6011 -1958.2150 569.6139 296.27 3272.26 941 -1387.5924 -1984.8487 597.2563 310.65 804.39 942 -1386.3815 -1978.4824 592.1009 307.97 -551.96 943 -1388.0931 -1992.2982 604.2052 314.26 1679.00 944 -1390.3436 -1990.5378 600.1942 312.18 3483.00 945 -1387.1885 -1978.7311 591.5426 307.68 3059.57 946 -1388.5671 -1997.0896 608.5225 316.51 155.40 947 -1390.9136 -1990.8539 599.9403 312.04 -648.22 948 -1391.6472 -1999.4982 607.8510 316.16 1711.70 949 -1392.0441 -1985.5917 593.5476 308.72 3308.62 950 -1393.0631 -1979.8964 586.8333 305.23 1788.65 Instantaneous Values for Frame Saved at 950 Dynamics Steps Current Time 1.9000 Picosecond Current Potential -1979.8964 Kcal/mole Current Kinetic 586.8333 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 -1390.4073 -1984.4047 593.9974 308.95 -1098.00 952 -1388.1413 -1979.7737 591.6324 307.72 -819.64 953 -1386.8170 -1976.7106 589.8936 306.82 1873.75 954 -1390.3039 -1961.9516 571.6477 297.33 2738.68 955 -1390.4897 -1961.6407 571.1510 297.07 885.62 956 -1391.6539 -1977.0155 585.3616 304.46 -1112.93 957 -1392.8128 -1973.8186 581.0058 302.19 -63.61 958 -1392.6780 -1980.0350 587.3570 305.50 2160.04 959 -1396.6533 -1971.9418 575.2885 299.22 2145.75 960 -1398.0295 -1975.5134 577.4839 300.36 450.02 961 -1403.2245 -1984.3562 581.1316 302.26 -772.07 962 -1400.9212 -1982.9050 581.9837 302.70 239.34 963 -1402.9979 -1989.6704 586.6725 305.14 1680.81 964 -1405.3019 -1985.6591 580.3572 301.86 1759.65 965 -1400.6880 -1981.3747 580.6867 302.03 821.57 966 -1399.8661 -1982.9857 583.1197 303.29 -511.16 967 -1401.5861 -1978.0159 576.4298 299.81 269.46 968 -1400.0022 -1985.9658 585.9636 304.77 1955.24 969 -1398.2613 -1978.8339 580.5726 301.97 2008.37 970 -1397.7057 -1978.2203 580.5146 301.94 646.97 971 -1396.6290 -1977.8343 581.2053 302.30 -676.49 972 -1396.2753 -1974.2349 577.9596 300.61 352.05 973 -1397.5745 -1987.8369 590.2624 307.01 2105.01 974 -1394.0346 -1976.9831 582.9485 303.21 1959.39 975 -1392.8075 -1979.0544 586.2469 304.92 -109.35 976 -1388.9853 -1976.1525 587.1672 305.40 -1313.27 977 -1388.3862 -1976.5019 588.1157 305.89 780.37 978 -1390.6967 -1991.4899 600.7932 312.49 2632.35 979 -1394.9514 -1976.7474 581.7960 302.61 1603.35 980 -1401.0185 -1987.3095 586.2910 304.94 -834.59 981 -1403.4737 -1984.6178 581.1441 302.27 -1293.24 982 -1406.9374 -1994.2315 587.2941 305.47 1241.45 983 -1408.2886 -2012.8019 604.5133 314.42 2711.77 984 -1409.4050 -1992.6358 583.2308 303.35 1141.97 985 -1410.6231 -1984.0920 573.4689 298.27 -1413.27 986 -1407.2546 -1985.5266 578.2720 300.77 -779.20 987 -1403.1437 -1994.2932 591.1494 307.47 2434.80 988 -1402.0996 -1996.9294 594.8298 309.38 3043.71 989 -1402.9067 -1984.2522 581.3455 302.37 363.04 990 -1404.5133 -1988.4058 583.8925 303.70 -2160.29 991 -1404.4561 -1986.1304 581.6743 302.54 -772.99 992 -1403.7209 -2010.8616 607.1407 315.79 2496.98 993 -1406.4325 -2009.9450 603.5125 313.90 2189.36 994 -1413.6310 -1994.9631 581.3321 302.36 -980.29 995 -1410.6921 -2005.4453 594.7533 309.35 -2771.00 996 -1405.0378 -1992.3081 587.2702 305.45 -145.83 997 -1412.0577 -2015.6280 603.5704 313.93 2895.40 998 -1413.7303 -2002.3854 588.6550 306.17 1502.54 999 -1413.9388 -1990.3870 576.4482 299.82 -1804.41 1000 -1411.3796 -1994.7158 583.3362 303.41 -2474.26 Average Values for the Last 100 Out of 1000 Dynamics Steps Simulation Time 2.0000 Picosecond Total Energy -1393.4000 Kcal/mole (+/- 9.5093) Potential Energy -1983.6264 Kcal/mole (+/- 11.8396) Kinetic Energy 590.2264 Kcal/mole (+/- 11.7515) Temperature 306.99 Kelvin (+/- 6.11) Pressure 792.88 Atmosphere (+/- 1960.11) Density 1.0267 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1000 Dynamics Steps Current Time 2.0000 Picosecond Current Potential -1994.7158 Kcal/mole Current Kinetic 583.3362 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 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### 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 : Completed 20 Coordinate Frames 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 -1982.1672 -1976.1659 6.0013 2 -2016.0905 -2007.6653 8.4252 3 -2017.9718 -2010.0045 7.9673 4 -1996.4896 -1989.7724 6.7172 5 -2002.7793 -1994.0220 8.7572 6 -1986.7881 -1978.2019 8.5862 7 -1986.5753 -1978.8143 7.7610 8 -1992.3956 -1984.4127 7.9829 9 -1997.8615 -1988.1037 9.7577 10 -1988.8767 -1981.8898 6.9869 11 -1998.2622 -1987.6820 10.5802 12 -1969.9277 -1962.1610 7.7667 13 -1986.6558 -1979.4375 7.2183 14 -2012.0508 -2003.1809 8.8700 15 -1971.4418 -1965.5896 5.8522 16 -1957.1776 -1951.2631 5.9144 17 -1952.0003 -1943.0654 8.9349 18 -1958.9321 -1952.1257 6.8064 19 -1954.5322 -1949.0039 5.5283 20 -1990.9060 -1985.0687 5.8374 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 : Completed 20 Coordinate Frames 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 -2003.7408 -2000.5654 -3.1754 2 -2010.2196 -2006.1722 -4.0475 3 -2012.8361 -2008.7344 -4.1016 4 -2001.5272 -1998.0083 -3.5190 5 -2011.5710 -2008.4234 -3.1476 6 -2013.2106 -2008.5120 -4.6986 7 -2005.2591 -2001.5363 -3.7228 8 -1996.8355 -1992.5352 -4.3003 9 -2013.2407 -2009.8926 -3.3480 10 -2027.4987 -2023.4521 -4.0466 11 -1979.9604 -1976.4984 -3.4619 12 -1980.9889 -1978.0991 -2.8898 13 -1985.9226 -1981.0200 -4.9025 14 -2006.0642 -1999.9300 -6.1342 15 -1982.8961 -1981.1005 -1.7956 16 -1971.3453 -1966.6894 -4.6559 17 -1967.9061 -1963.2314 -4.6747 18 -1977.3257 -1973.9771 -3.3487 19 -1983.1868 -1979.8970 -3.2898 20 -1998.1945 -1994.7160 -3.4785 Potential Energy Values Written To : cationr.bar ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Simulation Trajectory A and Thermodynamic State 0 : Rubidium Ion in Water (18.643 Ang, 1 Ion, 215 AMOEBA) Number of Frames : 20 Temperature : 300.00 Simulation Trajectory B and Thermodynamic State 1 : Cesium Ion in Water (18.643 Ang, 1 Ion, 215 AMOEBA) Number of Frames : 20 Temperature : 300.00 Random Number Generator Initialized with SEED : 123456789 Free Energy Difference via FEP Method : Free Energy via Forward FEP 6.5798 +/- 0.2254 Kcal/mol Free Energy via Backward FEP 4.5261 +/- 0.3783 Kcal/mol Free Energy Difference via BAR Method : BAR Iteration 0 6.5386 Kcal/mol BAR Iteration 1 5.2347 Kcal/mol BAR Iteration 2 5.5869 Kcal/mol BAR Iteration 3 5.4648 Kcal/mol BAR Iteration 4 5.5045 Kcal/mol BAR Iteration 5 5.4913 Kcal/mol BAR Iteration 6 5.4956 Kcal/mol BAR Iteration 7 5.4942 Kcal/mol BAR Iteration 8 5.4947 Kcal/mol BAR Iteration 9 5.4945 Kcal/mol BAR Iteration 10 5.4946 Kcal/mol Free Energy via BAR Iteration 5.4946 +/- 0.4408 Kcal/mol Free Energy via BAR Bootstrap 5.5030 +/- 0.2013 Kcal/mol Enthalpy from Potential Energy Averages : Average Energy for State 0 -1985.9886 +/- 4.3531 Kcal/mol Average Energy for State 1 -1992.6584 +/- 3.5997 Kcal/mol Enthalpy via Direct Estimate -6.6698 +/- 5.6479 Kcal/mol Enthalpy and Entropy via FEP Method : Enthalpy via Forward FEP 20.1103 +/- 10.6878 Kcal/mol Entropy via Forward FEP 0.045102 Kcal/mol/K Forward FEP -T*dS Value -13.5305 Kcal/mol Enthalpy via Backward FEP 6.0618 +/- 9.5743 Kcal/mol Entropy via Backward FEP 0.005119 Kcal/mol/K Backward FEP -T*dS Value -1.5358 Kcal/mol Enthalpy and Entropy via BAR Method : Enthalpy via BAR Estimate 14.7465 +/- 5.0316 Kcal/mol Entropy via BAR Estimate 0.030812 Kcal/mol/K BAR Estimate of -T*dS -9.2435 Kcal/mol