###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Limited Memory BFGS Quasi-Newton Optimization : QN Iter F Value G RMS F Move X Move Angle FG Call Comment 0 0.6798D+10 0.2027D+11 1 1 0.2157D+09 0.5099D+09 0.6582D+10 0.0340 0.00 2 Success 2 0.1598D+09 0.3673D+09 0.5593D+08 0.0009 1.43 3 Success 3 0.8115D+08 0.1745D+09 0.7862D+08 0.0020 1.45 4 Success 4 0.4568D+08 0.9215D+08 0.3547D+08 0.0018 1.49 5 Success 5 0.2510D+08 0.4674D+08 0.2058D+08 0.0021 1.73 6 Success 6 0.1425D+08 0.2410D+08 0.1085D+08 0.0021 2.51 7 Success 7 0.8252D+07 0.1237D+08 0.5993D+07 0.0023 4.32 8 Success 8 0.4916D+07 0.6392D+07 0.3335D+07 0.0025 7.43 9 Success 9 0.2971D+07 0.3305D+07 0.1945D+07 0.0028 11.50 10 Success 10 0.1803D+07 0.1707D+07 0.1168D+07 0.0033 15.33 11 Success 11 0.1120D+07 0.8978D+06 0.6825D+06 0.0039 18.72 12 Success 12 0.7404D+06 0.5132D+06 0.3799D+06 0.0042 24.14 13 Success 13 0.5280D+06 0.3472D+06 0.2124D+06 0.0046 35.14 14 Success 14 0.4030D+06 0.2835D+06 0.1250D+06 0.0052 51.24 15 Success 15 0.3225D+06 0.2572D+06 0.8048D+05 0.0063 66.17 16 Success 16 0.2654D+06 0.2393D+06 0.5708D+05 0.0081 75.91 17 Success 17 0.2199D+06 0.2175D+06 0.4545D+05 0.0107 81.12 18 Success 18 0.1781D+06 0.1865D+06 0.4187D+05 0.0153 83.81 19 Success 19 0.1363D+06 0.1455D+06 0.4175D+05 0.0240 85.42 20 Success 20 0.9876D+05 0.1027D+06 0.3757D+05 0.0340 86.33 21 Success 21 74379.2543 73048.6896 24378.6508 0.0340 86.74 22 Success 22 51757.0423 44302.8216 22622.2120 0.0340 85.45 23 Success 23 34941.6710 23138.9288 16815.3713 0.0253 81.90 24 Success 24 24242.2360 12209.7713 10699.4350 0.0121 69.99 25 Success 25 17641.9893 6159.3287 6600.2467 0.0127 67.02 26 Success 26 13573.2149 3201.8198 4068.7743 0.0134 63.73 27 Success 27 10485.8595 1618.7008 3087.3554 0.0154 53.80 28 Success 28 9204.8548 1365.5281 1281.0047 0.0340 78.47 29 Success 29 7134.1493 845.4548 2070.7056 0.0183 47.00 30 Success 30 5344.7787 508.4868 1789.3705 0.0340 58.30 31 Success 31 4281.9111 295.3299 1062.8676 0.0340 57.55 32 Success 32 3681.0561 179.7985 600.8550 0.0340 60.46 33 Success 33 3312.7697 136.9595 368.2864 0.0340 62.59 34 Success 34 2928.2848 120.6200 384.4849 0.0340 53.79 35 Success 35 2431.6374 100.2045 496.6474 0.0340 28.45 36 Success 36 2079.3399 86.6807 352.2975 0.0340 42.50 37 Success 37 1745.5597 73.7667 333.7802 0.0340 35.80 38 Success 38 1488.3533 64.0913 257.2065 0.0340 43.27 39 Success 39 1254.3328 55.1661 234.0205 0.0340 40.18 40 Success 40 1064.9561 48.0473 189.3767 0.0340 44.38 41 Success 41 897.7384 41.7056 167.2177 0.0340 43.56 42 Success 42 758.0880 36.4500 139.6505 0.0340 45.97 43 Success 43 636.7615 31.8592 121.3265 0.0340 46.34 44 Success 44 533.3914 27.9579 103.3701 0.0340 47.79 45 Success 45 443.8210 24.5620 89.5704 0.0340 48.48 46 Success 46 366.4465 21.6257 77.3745 0.0340 49.36 47 Success 47 298.9581 19.0502 67.4884 0.0340 49.83 48 Success 48 240.2340 16.8017 58.7241 0.0340 50.43 49 Success 49 188.5067 14.8067 51.7273 0.0340 50.48 50 Success 50 143.0574 13.0478 45.4494 0.0340 50.61 51 Success 51 103.0124 11.4921 40.0450 0.0340 50.62 52 Success 52 67.7619 10.1183 35.2505 0.0340 50.65 53 Success 53 36.8253 8.9099 30.9366 0.0340 50.82 54 Success 54 9.6677 7.8472 27.1577 0.0340 50.97 55 Success 55 -14.2122 6.9111 23.8798 0.0340 51.06 56 Success 56 -35.2091 6.0874 20.9970 0.0340 51.14 57 Success 57 -53.6903 5.3615 18.4812 0.0340 51.17 58 Success 58 -69.9624 4.7215 16.2721 0.0340 51.19 59 Success 59 -84.2942 4.1566 14.3318 0.0340 51.17 60 Success 60 -96.9164 3.6577 12.6222 0.0340 51.14 61 Success 61 -108.0293 3.2168 11.1128 0.0340 51.11 62 Success 62 -117.8084 2.8272 9.7791 0.0340 51.07 63 Success 63 -126.4087 2.4828 8.6003 0.0340 51.03 64 Success 64 -133.9691 2.1787 7.5604 0.0340 50.99 65 Success 65 -140.6153 1.9102 6.6461 0.0340 50.91 66 Success 66 -146.4607 1.6738 5.8455 0.0340 50.79 67 Success 67 -151.6094 1.4660 5.1487 0.0340 50.59 68 Success 68 -160.2294 1.1164 8.6200 0.0680 50.28 70 Success 69 -163.8302 0.9715 3.6008 0.0340 48.19 71 SmallGrad LBFGS -- Normal Termination due to SmallGrad Final Function Value : -163.8302 Final RMS Gradient : 0.9715 Final Gradient Norm : 11.8982 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Molecular Dynamics Trajectory via Modified Beeman Algorithm Average Values for the Last 100 Out of 100 Dynamics Steps Simulation Time 0.5000 Picosecond Total Energy -90.7087 Kcal/mole (+/- 3.2523) Potential Energy -155.7313 Kcal/mole (+/- 3.2738) Kinetic Energy 65.0226 Kcal/mole (+/- 2.9004) Temperature 146.07 Kelvin (+/- 6.52) Pressure 227.15 Atmosphere (+/- 187.36) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 200 Dynamics Steps Simulation Time 1.0000 Picosecond Total Energy -89.5807 Kcal/mole (+/- 5.9239) Potential Energy -150.8643 Kcal/mole (+/- 3.4855) Kinetic Energy 61.2836 Kcal/mole (+/- 3.1173) Temperature 137.67 Kelvin (+/- 7.00) Pressure -145.22 Atmosphere (+/- 27.64) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 200 Dynamics Steps Current Time 1.0000 Picosecond Current Potential -144.3699 Kcal/mole Current Kinetic 66.7784 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1 Coordinate File argon.arc Average Values for the Last 100 Out of 300 Dynamics Steps Simulation Time 1.5000 Picosecond Total Energy -79.2755 Kcal/mole (+/- 1.9005) Potential Energy -143.2064 Kcal/mole (+/- 1.6854) Kinetic Energy 63.9308 Kcal/mole (+/- 1.7037) Temperature 143.62 Kelvin (+/- 3.83) Pressure -130.62 Atmosphere (+/- 26.01) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 400 Dynamics Steps Simulation Time 2.0000 Picosecond Total Energy -75.5019 Kcal/mole (+/- 2.4641) Potential Energy -141.2447 Kcal/mole (+/- 0.9920) Kinetic Energy 65.7428 Kcal/mole (+/- 2.7127) Temperature 147.69 Kelvin (+/- 6.09) Pressure -50.83 Atmosphere (+/- 38.21) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 400 Dynamics Steps Current Time 2.0000 Picosecond Current Potential -142.1527 Kcal/mole Current Kinetic 62.1026 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 2 Coordinate File argon.arc Average Values for the Last 100 Out of 500 Dynamics Steps Simulation Time 2.5000 Picosecond Total Energy -80.4466 Kcal/mole (+/- 2.1325) Potential Energy -145.2356 Kcal/mole (+/- 1.4909) Kinetic Energy 64.7891 Kcal/mole (+/- 2.3878) Temperature 145.55 Kelvin (+/- 5.36) Pressure -31.76 Atmosphere (+/- 42.10) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 600 Dynamics Steps Simulation Time 3.0000 Picosecond Total Energy -84.5437 Kcal/mole (+/- 2.1762) Potential Energy -147.2591 Kcal/mole (+/- 1.0840) Kinetic Energy 62.7154 Kcal/mole (+/- 1.8629) Temperature 140.89 Kelvin (+/- 4.19) Pressure 15.59 Atmosphere (+/- 16.90) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 600 Dynamics Steps Current Time 3.0000 Picosecond Current Potential -145.9442 Kcal/mole Current Kinetic 67.9216 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 3 Coordinate File argon.arc Average Values for the Last 100 Out of 700 Dynamics Steps Simulation Time 3.5000 Picosecond Total Energy -83.4491 Kcal/mole (+/- 5.3676) Potential Energy -146.4880 Kcal/mole (+/- 1.3343) Kinetic Energy 63.0389 Kcal/mole (+/- 4.4839) Temperature 141.62 Kelvin (+/- 10.07) Pressure -48.10 Atmosphere (+/- 74.86) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 800 Dynamics Steps Simulation Time 4.0000 Picosecond Total Energy -84.9815 Kcal/mole (+/- 2.8201) Potential Energy -145.8538 Kcal/mole (+/- 0.7810) Kinetic Energy 60.8723 Kcal/mole (+/- 3.0593) Temperature 136.75 Kelvin (+/- 6.87) Pressure -83.67 Atmosphere (+/- 20.53) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 800 Dynamics Steps Current Time 4.0000 Picosecond Current Potential -146.2474 Kcal/mole Current Kinetic 68.2602 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 4 Coordinate File argon.arc Average Values for the Last 100 Out of 900 Dynamics Steps Simulation Time 4.5000 Picosecond Total Energy -81.3617 Kcal/mole (+/- 2.3840) Potential Energy -146.5470 Kcal/mole (+/- 1.4796) Kinetic Energy 65.1854 Kcal/mole (+/- 3.1606) Temperature 146.44 Kelvin (+/- 7.10) Pressure -72.16 Atmosphere (+/- 32.17) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1000 Dynamics Steps Simulation Time 5.0000 Picosecond Total Energy -77.1495 Kcal/mole (+/- 3.9708) Potential Energy -144.4249 Kcal/mole (+/- 1.0221) Kinetic Energy 67.2754 Kcal/mole (+/- 3.7426) Temperature 151.14 Kelvin (+/- 8.41) Pressure -30.36 Atmosphere (+/- 23.07) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1000 Dynamics Steps Current Time 5.0000 Picosecond Current Potential -145.2523 Kcal/mole Current Kinetic 72.6461 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 5 Coordinate File argon.arc Average Values for the Last 100 Out of 1100 Dynamics Steps Simulation Time 5.5000 Picosecond Total Energy -78.1753 Kcal/mole (+/- 2.9737) Potential Energy -142.4609 Kcal/mole (+/- 1.5418) Kinetic Energy 64.2857 Kcal/mole (+/- 3.1823) Temperature 144.42 Kelvin (+/- 7.15) Pressure -90.74 Atmosphere (+/- 24.46) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1200 Dynamics Steps Simulation Time 6.0000 Picosecond Total Energy -68.6886 Kcal/mole (+/- 2.0953) Potential Energy -139.5213 Kcal/mole (+/- 1.1252) Kinetic Energy 70.8327 Kcal/mole (+/- 2.7730) Temperature 159.13 Kelvin (+/- 6.23) Pressure -70.35 Atmosphere (+/- 15.42) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1200 Dynamics Steps Current Time 6.0000 Picosecond Current Potential -139.5318 Kcal/mole Current Kinetic 69.2585 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 6 Coordinate File argon.arc Average Values for the Last 100 Out of 1300 Dynamics Steps Simulation Time 6.5000 Picosecond Total Energy -71.9444 Kcal/mole (+/- 2.7218) Potential Energy -138.8698 Kcal/mole (+/- 0.7811) Kinetic Energy 66.9254 Kcal/mole (+/- 2.9002) Temperature 150.35 Kelvin (+/- 6.52) Pressure -45.28 Atmosphere (+/- 46.35) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1400 Dynamics Steps Simulation Time 7.0000 Picosecond Total Energy -72.5131 Kcal/mole (+/- 4.3259) Potential Energy -141.2833 Kcal/mole (+/- 1.3334) Kinetic Energy 68.7703 Kcal/mole (+/- 5.2895) Temperature 154.49 Kelvin (+/- 11.88) Pressure -4.68 Atmosphere (+/- 18.88) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1400 Dynamics Steps Current Time 7.0000 Picosecond Current Potential -140.6361 Kcal/mole Current Kinetic 59.2193 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 7 Coordinate File argon.arc Average Values for the Last 100 Out of 1500 Dynamics Steps Simulation Time 7.5000 Picosecond Total Energy -77.4208 Kcal/mole (+/- 4.1260) Potential Energy -143.4974 Kcal/mole (+/- 1.4751) Kinetic Energy 66.0765 Kcal/mole (+/- 4.4757) Temperature 148.44 Kelvin (+/- 10.05) Pressure -109.32 Atmosphere (+/- 24.42) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1600 Dynamics Steps Simulation Time 8.0000 Picosecond Total Energy -77.9244 Kcal/mole (+/- 2.4604) Potential Energy -144.5010 Kcal/mole (+/- 3.2177) Kinetic Energy 66.5766 Kcal/mole (+/- 2.5467) Temperature 149.57 Kelvin (+/- 5.72) Pressure -105.22 Atmosphere (+/- 29.84) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1600 Dynamics Steps Current Time 8.0000 Picosecond Current Potential -147.0563 Kcal/mole Current Kinetic 67.1249 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 8 Coordinate File argon.arc Average Values for the Last 100 Out of 1700 Dynamics Steps Simulation Time 8.5000 Picosecond Total Energy -79.8754 Kcal/mole (+/- 2.0078) Potential Energy -149.3334 Kcal/mole (+/- 1.8977) Kinetic Energy 69.4581 Kcal/mole (+/- 2.6122) Temperature 156.04 Kelvin (+/- 5.87) Pressure -22.21 Atmosphere (+/- 28.72) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1800 Dynamics Steps Simulation Time 9.0000 Picosecond Total Energy -80.3325 Kcal/mole (+/- 2.4712) Potential Energy -149.6821 Kcal/mole (+/- 2.1208) Kinetic Energy 69.3495 Kcal/mole (+/- 1.6607) Temperature 155.79 Kelvin (+/- 3.73) Pressure 67.28 Atmosphere (+/- 47.64) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1800 Dynamics Steps Current Time 9.0000 Picosecond Current Potential -150.0549 Kcal/mole Current Kinetic 70.3533 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 9 Coordinate File argon.arc Average Values for the Last 100 Out of 1900 Dynamics Steps Simulation Time 9.5000 Picosecond Total Energy -80.8463 Kcal/mole (+/- 2.3721) Potential Energy -149.1451 Kcal/mole (+/- 1.1389) Kinetic Energy 68.2987 Kcal/mole (+/- 3.0425) Temperature 153.43 Kelvin (+/- 6.84) Pressure -29.95 Atmosphere (+/- 34.75) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 2000 Dynamics Steps Simulation Time 10.0000 Picosecond Total Energy -79.1520 Kcal/mole (+/- 1.6005) Potential Energy -148.3651 Kcal/mole (+/- 1.8143) Kinetic Energy 69.2131 Kcal/mole (+/- 2.7517) Temperature 155.49 Kelvin (+/- 6.18) Pressure 3.85 Atmosphere (+/- 55.41) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2000 Dynamics Steps Current Time 10.0000 Picosecond Current Potential -145.3871 Kcal/mole Current Kinetic 63.7892 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 10 Coordinate File argon.arc Average Values for the Last 100 Out of 2100 Dynamics Steps Simulation Time 10.5000 Picosecond Total Energy -78.7604 Kcal/mole (+/- 2.4062) Potential Energy -147.5814 Kcal/mole (+/- 1.9468) Kinetic Energy 68.8210 Kcal/mole (+/- 2.7197) Temperature 154.61 Kelvin (+/- 6.11) Pressure 1.15 Atmosphere (+/- 30.36) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 2200 Dynamics Steps Simulation Time 11.0000 Picosecond Total Energy -79.0269 Kcal/mole (+/- 1.6919) Potential Energy -146.1197 Kcal/mole (+/- 0.8563) Kinetic Energy 67.0928 Kcal/mole (+/- 1.6612) Temperature 150.73 Kelvin (+/- 3.73) Pressure -23.71 Atmosphere (+/- 17.36) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2200 Dynamics Steps Current Time 11.0000 Picosecond Current Potential -148.5492 Kcal/mole Current Kinetic 69.2331 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 11 Coordinate File argon.arc Average Values for the Last 100 Out of 2300 Dynamics Steps Simulation Time 11.5000 Picosecond Total Energy -83.9737 Kcal/mole (+/- 4.1068) Potential Energy -147.1905 Kcal/mole (+/- 1.1911) Kinetic Energy 63.2167 Kcal/mole (+/- 4.5908) Temperature 142.02 Kelvin (+/- 10.31) Pressure -73.91 Atmosphere (+/- 23.62) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 2400 Dynamics Steps Simulation Time 12.0000 Picosecond Total Energy -78.5837 Kcal/mole (+/- 4.0346) Potential Energy -145.2599 Kcal/mole (+/- 3.2672) Kinetic Energy 66.6762 Kcal/mole (+/- 1.9373) Temperature 149.79 Kelvin (+/- 4.35) Pressure -53.36 Atmosphere (+/- 67.98) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2400 Dynamics Steps Current Time 12.0000 Picosecond Current Potential -146.9562 Kcal/mole Current Kinetic 64.3484 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 12 Coordinate File argon.arc Average Values for the Last 100 Out of 2500 Dynamics Steps Simulation Time 12.5000 Picosecond Total Energy -83.1919 Kcal/mole (+/- 3.2395) Potential Energy -147.0935 Kcal/mole (+/- 0.9096) Kinetic Energy 63.9016 Kcal/mole (+/- 3.1932) Temperature 143.56 Kelvin (+/- 7.17) Pressure -54.95 Atmosphere (+/- 25.65) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 2600 Dynamics Steps Simulation Time 13.0000 Picosecond Total Energy -86.5593 Kcal/mole (+/- 4.3218) Potential Energy -149.0218 Kcal/mole (+/- 1.5391) Kinetic Energy 62.4625 Kcal/mole (+/- 3.6867) Temperature 140.32 Kelvin (+/- 8.28) Pressure -62.68 Atmosphere (+/- 22.97) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2600 Dynamics Steps Current Time 13.0000 Picosecond Current Potential -150.3391 Kcal/mole Current Kinetic 55.6549 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 13 Coordinate File argon.arc Average Values for the Last 100 Out of 2700 Dynamics Steps Simulation Time 13.5000 Picosecond Total Energy -88.2816 Kcal/mole (+/- 3.8887) Potential Energy -151.1875 Kcal/mole (+/- 1.8428) Kinetic Energy 62.9059 Kcal/mole (+/- 4.1574) Temperature 141.32 Kelvin (+/- 9.34) Pressure -62.83 Atmosphere (+/- 31.20) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 2800 Dynamics Steps Simulation Time 14.0000 Picosecond Total Energy -84.9866 Kcal/mole (+/- 4.0831) Potential Energy -150.0808 Kcal/mole (+/- 1.6324) Kinetic Energy 65.0942 Kcal/mole (+/- 3.4240) Temperature 146.24 Kelvin (+/- 7.69) Pressure -41.20 Atmosphere (+/- 43.67) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2800 Dynamics Steps Current Time 14.0000 Picosecond Current Potential -148.8484 Kcal/mole Current Kinetic 71.0530 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 14 Coordinate File argon.arc Average Values for the Last 100 Out of 2900 Dynamics Steps Simulation Time 14.5000 Picosecond Total Energy -74.0492 Kcal/mole (+/- 2.5980) Potential Energy -144.1549 Kcal/mole (+/- 2.3865) Kinetic Energy 70.1058 Kcal/mole (+/- 3.3074) Temperature 157.49 Kelvin (+/- 7.43) Pressure 74.02 Atmosphere (+/- 28.19) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 3000 Dynamics Steps Simulation Time 15.0000 Picosecond Total Energy -79.1531 Kcal/mole (+/- 4.3312) Potential Energy -145.6675 Kcal/mole (+/- 1.0452) Kinetic Energy 66.5144 Kcal/mole (+/- 3.9800) Temperature 149.43 Kelvin (+/- 8.94) Pressure -42.60 Atmosphere (+/- 32.99) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3000 Dynamics Steps Current Time 15.0000 Picosecond Current Potential -146.9015 Kcal/mole Current Kinetic 67.3632 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 15 Coordinate File argon.arc Average Values for the Last 100 Out of 3100 Dynamics Steps Simulation Time 15.5000 Picosecond Total Energy -78.3923 Kcal/mole (+/- 4.4143) Potential Energy -146.6184 Kcal/mole (+/- 0.9835) Kinetic Energy 68.2261 Kcal/mole (+/- 3.6336) Temperature 153.27 Kelvin (+/- 8.16) Pressure -23.25 Atmosphere (+/- 25.08) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 3200 Dynamics Steps Simulation Time 16.0000 Picosecond Total Energy -75.7534 Kcal/mole (+/- 2.7094) Potential Energy -143.9828 Kcal/mole (+/- 2.3101) Kinetic Energy 68.2293 Kcal/mole (+/- 3.0019) Temperature 153.28 Kelvin (+/- 6.74) Pressure -45.50 Atmosphere (+/- 45.99) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3200 Dynamics Steps Current Time 16.0000 Picosecond Current Potential -145.1468 Kcal/mole Current Kinetic 70.3530 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 16 Coordinate File argon.arc Average Values for the Last 100 Out of 3300 Dynamics Steps Simulation Time 16.5000 Picosecond Total Energy -72.2982 Kcal/mole (+/- 3.0463) Potential Energy -139.8360 Kcal/mole (+/- 1.6853) Kinetic Energy 67.5378 Kcal/mole (+/- 2.9008) Temperature 151.72 Kelvin (+/- 6.52) Pressure -67.29 Atmosphere (+/- 21.43) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 3400 Dynamics Steps Simulation Time 17.0000 Picosecond Total Energy -74.2184 Kcal/mole (+/- 2.6758) Potential Energy -138.4800 Kcal/mole (+/- 1.1497) Kinetic Energy 64.2615 Kcal/mole (+/- 2.9658) Temperature 144.36 Kelvin (+/- 6.66) Pressure -92.63 Atmosphere (+/- 26.95) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3400 Dynamics Steps Current Time 17.0000 Picosecond Current Potential -135.8925 Kcal/mole Current Kinetic 64.7935 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 17 Coordinate File argon.arc Average Values for the Last 100 Out of 3500 Dynamics Steps Simulation Time 17.5000 Picosecond Total Energy -68.8200 Kcal/mole (+/- 2.7960) Potential Energy -135.6218 Kcal/mole (+/- 1.1998) Kinetic Energy 66.8018 Kcal/mole (+/- 3.5498) Temperature 150.07 Kelvin (+/- 7.97) Pressure -4.61 Atmosphere (+/- 18.59) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 3600 Dynamics Steps Simulation Time 18.0000 Picosecond Total Energy -69.1189 Kcal/mole (+/- 2.8507) Potential Energy -136.5909 Kcal/mole (+/- 1.9708) Kinetic Energy 67.4720 Kcal/mole (+/- 3.7552) Temperature 151.58 Kelvin (+/- 8.44) Pressure -71.04 Atmosphere (+/- 31.88) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3600 Dynamics Steps Current Time 18.0000 Picosecond Current Potential -133.0872 Kcal/mole Current Kinetic 61.0459 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 18 Coordinate File argon.arc Average Values for the Last 100 Out of 3700 Dynamics Steps Simulation Time 18.5000 Picosecond Total Energy -72.1090 Kcal/mole (+/- 2.6817) Potential Energy -136.0897 Kcal/mole (+/- 2.2442) Kinetic Energy 63.9807 Kcal/mole (+/- 1.9777) Temperature 143.73 Kelvin (+/- 4.44) Pressure -104.57 Atmosphere (+/- 44.26) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 3800 Dynamics Steps Simulation Time 19.0000 Picosecond Total Energy -67.6748 Kcal/mole (+/- 2.1903) Potential Energy -135.7413 Kcal/mole (+/- 0.6054) Kinetic Energy 68.0665 Kcal/mole (+/- 2.3167) Temperature 152.91 Kelvin (+/- 5.20) Pressure -39.03 Atmosphere (+/- 32.03) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3800 Dynamics Steps Current Time 19.0000 Picosecond Current Potential -135.3679 Kcal/mole Current Kinetic 61.7771 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 19 Coordinate File argon.arc Average Values for the Last 100 Out of 3900 Dynamics Steps Simulation Time 19.5000 Picosecond Total Energy -70.8420 Kcal/mole (+/- 2.4979) Potential Energy -138.7490 Kcal/mole (+/- 2.0159) Kinetic Energy 67.9070 Kcal/mole (+/- 4.0527) Temperature 152.55 Kelvin (+/- 9.10) Pressure -28.04 Atmosphere (+/- 25.04) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 4000 Dynamics Steps Simulation Time 20.0000 Picosecond Total Energy -74.1618 Kcal/mole (+/- 3.2693) Potential Energy -141.6818 Kcal/mole (+/- 1.0112) Kinetic Energy 67.5200 Kcal/mole (+/- 3.2744) Temperature 151.68 Kelvin (+/- 7.36) Pressure -48.76 Atmosphere (+/- 13.57) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4000 Dynamics Steps Current Time 20.0000 Picosecond Current Potential -141.7122 Kcal/mole Current Kinetic 72.4887 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 20 Coordinate File argon.arc Average Values for the Last 100 Out of 4100 Dynamics Steps Simulation Time 20.5000 Picosecond Total Energy -79.6565 Kcal/mole (+/- 5.4415) Potential Energy -142.1711 Kcal/mole (+/- 0.6792) Kinetic Energy 62.5146 Kcal/mole (+/- 5.8455) Temperature 140.44 Kelvin (+/- 13.13) Pressure -69.28 Atmosphere (+/- 31.69) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 4200 Dynamics Steps Simulation Time 21.0000 Picosecond Total Energy -77.3470 Kcal/mole (+/- 3.1387) Potential Energy -143.9175 Kcal/mole (+/- 0.9740) Kinetic Energy 66.5705 Kcal/mole (+/- 2.9755) Temperature 149.55 Kelvin (+/- 6.68) Pressure -85.48 Atmosphere (+/- 46.15) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4200 Dynamics Steps Current Time 21.0000 Picosecond Current Potential -144.4655 Kcal/mole Current Kinetic 59.6199 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 21 Coordinate File argon.arc Average Values for the Last 100 Out of 4300 Dynamics Steps Simulation Time 21.5000 Picosecond Total Energy -81.0150 Kcal/mole (+/- 2.9813) Potential Energy -145.1812 Kcal/mole (+/- 2.2499) Kinetic Energy 64.1662 Kcal/mole (+/- 3.7805) Temperature 144.15 Kelvin (+/- 8.49) Pressure 6.11 Atmosphere (+/- 28.53) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 4400 Dynamics Steps Simulation Time 22.0000 Picosecond Total Energy -82.9185 Kcal/mole (+/- 1.7212) Potential Energy -145.0837 Kcal/mole (+/- 0.7171) Kinetic Energy 62.1652 Kcal/mole (+/- 1.8748) Temperature 139.66 Kelvin (+/- 4.21) Pressure 1.84 Atmosphere (+/- 35.66) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4400 Dynamics Steps Current Time 22.0000 Picosecond Current Potential -145.6671 Kcal/mole Current Kinetic 65.7503 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 22 Coordinate File argon.arc Average Values for the Last 100 Out of 4500 Dynamics Steps Simulation Time 22.5000 Picosecond Total Energy -75.4149 Kcal/mole (+/- 2.8773) Potential Energy -141.5841 Kcal/mole (+/- 2.4348) Kinetic Energy 66.1693 Kcal/mole (+/- 3.9209) Temperature 148.65 Kelvin (+/- 8.81) Pressure -58.05 Atmosphere (+/- 37.49) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 4600 Dynamics Steps Simulation Time 23.0000 Picosecond Total Energy -72.9795 Kcal/mole (+/- 4.0074) Potential Energy -138.3109 Kcal/mole (+/- 1.4865) Kinetic Energy 65.3314 Kcal/mole (+/- 3.7055) Temperature 146.77 Kelvin (+/- 8.32) Pressure 0.85 Atmosphere (+/- 36.92) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4600 Dynamics Steps Current Time 23.0000 Picosecond Current Potential -137.2826 Kcal/mole Current Kinetic 60.1770 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 23 Coordinate File argon.arc Average Values for the Last 100 Out of 4700 Dynamics Steps Simulation Time 23.5000 Picosecond Total Energy -72.9420 Kcal/mole (+/- 2.7768) Potential Energy -137.5297 Kcal/mole (+/- 1.0363) Kinetic Energy 64.5877 Kcal/mole (+/- 2.4541) Temperature 145.10 Kelvin (+/- 5.51) Pressure -54.33 Atmosphere (+/- 16.07) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 4800 Dynamics Steps Simulation Time 24.0000 Picosecond Total Energy -70.7967 Kcal/mole (+/- 2.7465) Potential Energy -139.1298 Kcal/mole (+/- 1.4982) Kinetic Energy 68.3332 Kcal/mole (+/- 2.8502) Temperature 153.51 Kelvin (+/- 6.40) Pressure -110.81 Atmosphere (+/- 31.32) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4800 Dynamics Steps Current Time 24.0000 Picosecond Current Potential -135.7543 Kcal/mole Current Kinetic 63.0388 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 24 Coordinate File argon.arc Average Values for the Last 100 Out of 4900 Dynamics Steps Simulation Time 24.5000 Picosecond Total Energy -70.1529 Kcal/mole (+/- 2.5817) Potential Energy -135.4414 Kcal/mole (+/- 1.7908) Kinetic Energy 65.2885 Kcal/mole (+/- 3.8104) Temperature 146.67 Kelvin (+/- 8.56) Pressure -36.29 Atmosphere (+/- 20.34) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 5000 Dynamics Steps Simulation Time 25.0000 Picosecond Total Energy -67.0840 Kcal/mole (+/- 1.5815) Potential Energy -133.6859 Kcal/mole (+/- 2.0925) Kinetic Energy 66.6019 Kcal/mole (+/- 2.4948) Temperature 149.62 Kelvin (+/- 5.60) Pressure -40.46 Atmosphere (+/- 30.83) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 5000 Dynamics Steps Current Time 25.0000 Picosecond Current Potential -131.2117 Kcal/mole Current Kinetic 64.2912 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 25 Coordinate File argon.arc