------------------------------------------------------- Amber 14 SANDER 2014 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 14 | Run on 07/25/2014 at 12:07:04 | Executable path: pmemd.cuda | Working directory: /home/afenley/data_onsager/Research/Gilson/Projects/Host-Guest/Tutorial/sims | Hostname: kollman [-O]verwriting output File Assignments: | MDIN: npt_md.in | MDOUT: b2_npt.out | INPCRD: b2_nvt.rst7 | PARM: ../files/b2.prmtop | RESTRT: b2_npt.rst7 | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: b2_npt.nc | MDINFO: b2.info | MDFRC: mdfrc Here is the input file: Volume Equilibration MD - constant pressure &cntrl imin = 0, irest = 1, ntx = 5, ntb = 2, pres0 = 1.0, ntp = 1, taup = 2.0, cut = 10.0, ntr = 0, ntc = 2, ntf = 2, tempi = 300.0, temp0 = 300.0, ntt = 3, gamma_ln = 5.0, ig = -1, ioutfm = 1, iwrap = 1, nstlim = 2500000, dt = 0.002, ntpr = 1000, ntwx = 1000, ntwr = 1000 / &ewald nfft1=32, nfft2=32, nfft3=32, order=4 / Note: ig = -1. Setting random seed to 798801 based on wallclock time in microseconds. |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | Version 14.0 | | 01/31/2014 | | Implementation by: | Ross C. Walker (SDSC) | Scott Le Grand (nVIDIA) | | CAUTION: The CUDA code is currently experimental. | You use it at your own risk. Be sure to | check ALL results carefully. | | Precision model in use: | [SPFP] - Mixed Single/Double/Fixed Point Precision. | (Default) | |-------------------------------------------------------- |----------------- CITATION INFORMATION ----------------- | | When publishing work that utilized the CUDA version | of AMBER, please cite the following in addition to | the regular AMBER citations: | | - Romelia Salomon-Ferrer; Andreas W. Goetz; Duncan | Poole; Scott Le Grand; Ross C. Walker "Routine | microsecond molecular dynamics simulations with | AMBER - Part II: Particle Mesh Ewald", J. Chem. | Theory Comput., 2013, 9 (9), pp3878-3888, | DOI: 10.1021/ct400314y. | | - Andreas W. Goetz; Mark J. Williamson; Dong Xu; | Duncan Poole; Scott Le Grand; Ross C. Walker | "Routine microsecond molecular dynamics simulations | with AMBER - Part I: Generalized Born", J. Chem. | Theory Comput., 2012, 8 (5), pp1542-1555. | | - Scott Le Grand; Andreas W. Goetz; Ross C. Walker | "SPFP: Speed without compromise - a mixed precision | model for GPU accelerated molecular dynamics | simulations.", Comp. Phys. Comm., 2013, 184 | pp374-380, DOI: 10.1016/j.cpc.2012.09.022 | |-------------------------------------------------------- |------------------- GPU DEVICE INFO -------------------- | | CUDA_VISIBLE_DEVICES: 4 | CUDA Capable Devices Detected: 1 | CUDA Device ID in use: 0 | CUDA Device Name: GeForce GTX 690 | CUDA Device Global Mem Size: 2047 MB | CUDA Device Num Multiprocessors: 8 | CUDA Device Core Freq: 1.02 GHz | |-------------------------------------------------------- | Conditional Compilation Defines Used: | PUBFFT | BINTRAJ | CUDA | EMIL | Largest sphere to fit in unit cell has radius = 19.903 | New format PARM file being parsed. | Version = 1.000 Date = 07/23/14 Time = 15:41:46 | Note: 1-4 EEL scale factors are being read from the topology file. | Note: 1-4 VDW scale factors are being read from the topology file. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 4530 NTYPES = 7 NBONH = 4518 MBONA = 13 NTHETH = 42 MTHETA = 20 NPHIH = 80 MPHIA = 69 NHPARM = 0 NPARM = 0 NNB = 6195 NRES = 1501 NBONA = 13 NTHETA = 20 NPHIA = 69 NUMBND = 7 NUMANG = 8 NPTRA = 8 NATYP = 7 NPHB = 1 IFBOX = 1 NMXRS = 30 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 7 7 7 | Direct force subcell size = 5.6866 5.6866 5.6866 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- B2 General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 1000 iwrap = 1, ntwx = 1000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 2500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Langevin dynamics temperature regulation: ig = 798801 temp0 = 300.00000, tempi = 300.00000, gamma_ln= 5.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 2.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 39.806 Box Y = 39.806 Box Z = 39.806 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 32 NFFT2 = 32 NFFT3 = 32 Cutoff= 10.000 Tol =0.100E-04 Ewald Coefficient = 0.27511 Interpolation order = 4 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- B2 begin time read from input coords = 2000.000 ps Number of triangulated 3-point waters found: 1500 Sum of charges from parm topology file = -0.00200400 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 319989 | Integers 112134 | Nonbonded Pairs Initial Allocation: 1370211 | GPU memory information (estimate): | KB of GPU memory in use: 27555 | KB of CPU memory in use: 6848 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.80 |--------------------------------------------------- NSTEP = 1000 TIME(PS) = 2002.000 TEMP(K) = 291.06 PRESS = -688.5 Etot = -11372.5147 EKtot = 2623.6035 EPtot = -13996.1183 BOND = 5.4563 ANGLE = 9.6259 DIHED = 17.8480 1-4 NB = 11.0403 1-4 EEL = 17.3026 VDWAALS = 2066.7964 EELEC = -16124.1878 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.9087 VIRIAL = 2232.7532 VOLUME = 62008.3308 Density = 0.7283 ------------------------------------------------------------------------------ NSTEP = 2000 TIME(PS) = 2004.000 TEMP(K) = 295.17 PRESS = -515.2 Etot = -11129.3614 EKtot = 2660.6274 EPtot = -13789.9888 BOND = 8.5043 ANGLE = 9.2004 DIHED = 18.8627 1-4 NB = 9.7216 1-4 EEL = 16.5748 VDWAALS = 2055.3013 EELEC = -15908.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1294.2381 VIRIAL = 1975.0557 VOLUME = 61205.4845 Density = 0.7378 ------------------------------------------------------------------------------ NSTEP = 3000 TIME(PS) = 2006.000 TEMP(K) = 296.92 PRESS = -163.7 Etot = -11265.7889 EKtot = 2676.3887 EPtot = -13942.1776 BOND = 5.4672 ANGLE = 11.6637 DIHED = 17.3269 1-4 NB = 10.6137 1-4 EEL = 17.6712 VDWAALS = 2147.0100 EELEC = -16151.9303 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.0971 VIRIAL = 1587.0426 VOLUME = 60233.9731 Density = 0.7497 ------------------------------------------------------------------------------ NSTEP = 4000 TIME(PS) = 2008.000 TEMP(K) = 298.21 PRESS = -395.7 Etot = -11148.1644 EKtot = 2688.0073 EPtot = -13836.1717 BOND = 6.9708 ANGLE = 13.4073 DIHED = 17.7617 1-4 NB = 12.6485 1-4 EEL = 18.3295 VDWAALS = 2051.3859 EELEC = -15956.6753 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.7786 VIRIAL = 1829.6752 VOLUME = 59450.2889 Density = 0.7596 ------------------------------------------------------------------------------ NSTEP = 5000 TIME(PS) = 2010.000 TEMP(K) = 300.72 PRESS = -137.9 Etot = -11202.4360 EKtot = 2710.6907 EPtot = -13913.1267 BOND = 5.2151 ANGLE = 15.9096 DIHED = 17.7298 1-4 NB = 12.8665 1-4 EEL = 18.1223 VDWAALS = 2131.6753 EELEC = -16114.6453 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.7501 VIRIAL = 1556.7006 VOLUME = 58427.3865 Density = 0.7729 ------------------------------------------------------------------------------ NSTEP = 6000 TIME(PS) = 2012.000 TEMP(K) = 303.76 PRESS = -599.4 Etot = -11243.7716 EKtot = 2738.0662 EPtot = -13981.8378 BOND = 2.7321 ANGLE = 13.6826 DIHED = 17.1426 1-4 NB = 11.8720 1-4 EEL = 18.3007 VDWAALS = 2041.2630 EELEC = -16086.8308 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.3995 VIRIAL = 2125.3869 VOLUME = 57567.8242 Density = 0.7844 ------------------------------------------------------------------------------ NSTEP = 7000 TIME(PS) = 2014.000 TEMP(K) = 301.53 PRESS = -287.2 Etot = -11060.6611 EKtot = 2717.9736 EPtot = -13778.6347 BOND = 7.7705 ANGLE = 12.3795 DIHED = 16.9333 1-4 NB = 14.2603 1-4 EEL = 18.8928 VDWAALS = 2063.0719 EELEC = -15911.9429 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.8102 VIRIAL = 1685.5585 VOLUME = 56565.1430 Density = 0.7983 ------------------------------------------------------------------------------ NSTEP = 8000 TIME(PS) = 2016.000 TEMP(K) = 297.09 PRESS = -397.5 Etot = -11224.6294 EKtot = 2677.9744 EPtot = -13902.6037 BOND = 6.8000 ANGLE = 16.6746 DIHED = 17.0775 1-4 NB = 9.0736 1-4 EEL = 17.7934 VDWAALS = 2064.6114 EELEC = -16034.6342 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.3764 VIRIAL = 1817.2378 VOLUME = 55792.3531 Density = 0.8094 ------------------------------------------------------------------------------ NSTEP = 9000 TIME(PS) = 2018.000 TEMP(K) = 299.59 PRESS = -668.6 Etot = -11318.6484 EKtot = 2700.4949 EPtot = -14019.1432 BOND = 3.5603 ANGLE = 14.8217 DIHED = 17.8644 1-4 NB = 12.7023 1-4 EEL = 18.2045 VDWAALS = 2030.3869 EELEC = -16116.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.6436 VIRIAL = 2125.5254 VOLUME = 54852.2433 Density = 0.8233 ------------------------------------------------------------------------------ NSTEP = 10000 TIME(PS) = 2020.000 TEMP(K) = 305.85 PRESS = -248.1 Etot = -11322.0013 EKtot = 2756.8953 EPtot = -14078.8965 BOND = 6.8869 ANGLE = 13.6366 DIHED = 17.6496 1-4 NB = 11.4848 1-4 EEL = 17.7273 VDWAALS = 2133.3588 EELEC = -16279.6405 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.2442 VIRIAL = 1654.3313 VOLUME = 53975.2317 Density = 0.8366 ------------------------------------------------------------------------------ NSTEP = 11000 TIME(PS) = 2022.000 TEMP(K) = 305.15 PRESS = -162.5 Etot = -11226.2787 EKtot = 2750.6357 EPtot = -13976.9144 BOND = 3.4612 ANGLE = 15.2481 DIHED = 18.4841 1-4 NB = 12.0988 1-4 EEL = 17.4277 VDWAALS = 2127.4692 EELEC = -16171.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.7165 VIRIAL = 1548.5010 VOLUME = 53228.3448 Density = 0.8484 ------------------------------------------------------------------------------ NSTEP = 12000 TIME(PS) = 2024.000 TEMP(K) = 303.04 PRESS = 379.6 Etot = -11232.2203 EKtot = 2731.5957 EPtot = -13963.8160 BOND = 10.8330 ANGLE = 13.0485 DIHED = 17.0984 1-4 NB = 9.7599 1-4 EEL = 15.6491 VDWAALS = 2225.6139 EELEC = -16255.8188 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1406.5785 VIRIAL = 976.8276 VOLUME = 52438.2388 Density = 0.8612 ------------------------------------------------------------------------------ NSTEP = 13000 TIME(PS) = 2026.000 TEMP(K) = 301.42 PRESS = -809.6 Etot = -11333.2705 EKtot = 2716.9285 EPtot = -14050.1990 BOND = 5.6356 ANGLE = 13.0960 DIHED = 18.1893 1-4 NB = 12.1407 1-4 EEL = 16.5236 VDWAALS = 1998.5049 EELEC = -16114.2892 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1304.4730 VIRIAL = 2206.7228 VOLUME = 51615.7791 Density = 0.8749 ------------------------------------------------------------------------------ NSTEP = 14000 TIME(PS) = 2028.000 TEMP(K) = 305.76 PRESS = -228.0 Etot = -11291.9980 EKtot = 2756.0520 EPtot = -14048.0500 BOND = 1.8434 ANGLE = 14.9519 DIHED = 19.7019 1-4 NB = 13.4943 1-4 EEL = 14.5396 VDWAALS = 2122.3206 EELEC = -16234.9017 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.6149 VIRIAL = 1609.9227 VOLUME = 50651.7751 Density = 0.8915 ------------------------------------------------------------------------------ NSTEP = 15000 TIME(PS) = 2030.000 TEMP(K) = 300.14 PRESS = -294.1 Etot = -11357.3513 EKtot = 2705.4143 EPtot = -14062.7656 BOND = 2.4378 ANGLE = 11.8224 DIHED = 17.3560 1-4 NB = 12.5132 1-4 EEL = 17.7924 VDWAALS = 2096.7033 EELEC = -16221.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.8196 VIRIAL = 1683.5961 VOLUME = 50051.7234 Density = 0.9022 ------------------------------------------------------------------------------ NSTEP = 16000 TIME(PS) = 2032.000 TEMP(K) = 290.48 PRESS = 9.6 Etot = -11552.8293 EKtot = 2618.3677 EPtot = -14171.1970 BOND = 4.4094 ANGLE = 14.9059 DIHED = 18.4244 1-4 NB = 11.6719 1-4 EEL = 17.4086 VDWAALS = 2231.9966 EELEC = -16470.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1297.7553 VIRIAL = 1287.5305 VOLUME = 49529.2805 Density = 0.9117 ------------------------------------------------------------------------------ NSTEP = 17000 TIME(PS) = 2034.000 TEMP(K) = 298.51 PRESS = 84.5 Etot = -11500.9922 EKtot = 2690.7512 EPtot = -14191.7434 BOND = 3.3908 ANGLE = 15.5934 DIHED = 17.9220 1-4 NB = 13.0339 1-4 EEL = 18.6032 VDWAALS = 2207.4870 EELEC = -16467.7738 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.6774 VIRIAL = 1249.3381 VOLUME = 48982.6893 Density = 0.9219 ------------------------------------------------------------------------------ NSTEP = 18000 TIME(PS) = 2036.000 TEMP(K) = 296.06 PRESS = -415.7 Etot = -11415.6293 EKtot = 2668.6472 EPtot = -14084.2765 BOND = 5.4325 ANGLE = 19.8917 DIHED = 17.8318 1-4 NB = 9.9488 1-4 EEL = 18.3155 VDWAALS = 2044.2544 EELEC = -16199.9512 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1300.3951 VIRIAL = 1734.0441 VOLUME = 48312.5669 Density = 0.9347 ------------------------------------------------------------------------------ NSTEP = 19000 TIME(PS) = 2038.000 TEMP(K) = 299.49 PRESS = -418.6 Etot = -11407.8520 EKtot = 2699.5977 EPtot = -14107.4496 BOND = 3.8293 ANGLE = 19.7921 DIHED = 19.8835 1-4 NB = 13.2941 1-4 EEL = 18.6620 VDWAALS = 2038.0749 EELEC = -16220.9855 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.1810 VIRIAL = 1757.2842 VOLUME = 47693.8741 Density = 0.9468 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 2040.000 TEMP(K) = 305.11 PRESS = 22.2 Etot = -11427.0839 EKtot = 2750.1897 EPtot = -14177.2736 BOND = 1.6263 ANGLE = 17.6121 DIHED = 16.7139 1-4 NB = 13.1470 1-4 EEL = 18.2500 VDWAALS = 2124.9517 EELEC = -16369.5747 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.7212 VIRIAL = 1338.0862 VOLUME = 47227.5236 Density = 0.9562 ------------------------------------------------------------------------------ NSTEP = 21000 TIME(PS) = 2042.000 TEMP(K) = 295.93 PRESS = -330.4 Etot = -11418.9950 EKtot = 2667.5117 EPtot = -14086.5068 BOND = 5.2570 ANGLE = 19.4080 DIHED = 18.9343 1-4 NB = 12.2083 1-4 EEL = 17.2626 VDWAALS = 2049.9461 EELEC = -16209.5230 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1291.0366 VIRIAL = 1624.0314 VOLUME = 46684.9655 Density = 0.9673 ------------------------------------------------------------------------------ NSTEP = 22000 TIME(PS) = 2044.000 TEMP(K) = 306.78 PRESS = -284.4 Etot = -11463.2085 EKtot = 2765.3044 EPtot = -14228.5129 BOND = 5.0051 ANGLE = 10.1780 DIHED = 18.8511 1-4 NB = 11.9357 1-4 EEL = 17.1880 VDWAALS = 2073.9567 EELEC = -16365.6275 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.7909 VIRIAL = 1656.8246 VOLUME = 46251.6676 Density = 0.9764 ------------------------------------------------------------------------------ NSTEP = 23000 TIME(PS) = 2046.000 TEMP(K) = 299.22 PRESS = -230.1 Etot = -11625.9604 EKtot = 2697.1826 EPtot = -14323.1430 BOND = 5.6691 ANGLE = 19.6979 DIHED = 18.1247 1-4 NB = 11.5504 1-4 EEL = 16.1797 VDWAALS = 2096.7073 EELEC = -16491.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.6871 VIRIAL = 1572.8585 VOLUME = 46129.8252 Density = 0.9789 ------------------------------------------------------------------------------ NSTEP = 24000 TIME(PS) = 2048.000 TEMP(K) = 296.18 PRESS = -239.6 Etot = -11605.4585 EKtot = 2669.7183 EPtot = -14275.1767 BOND = 4.1024 ANGLE = 13.1845 DIHED = 17.6207 1-4 NB = 13.1100 1-4 EEL = 18.1404 VDWAALS = 2097.3361 EELEC = -16438.6709 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.9405 VIRIAL = 1543.5895 VOLUME = 45930.7321 Density = 0.9832 ------------------------------------------------------------------------------ NSTEP = 25000 TIME(PS) = 2050.000 TEMP(K) = 301.59 PRESS = -84.2 Etot = -11475.0737 EKtot = 2718.5449 EPtot = -14193.6186 BOND = 3.1198 ANGLE = 11.0036 DIHED = 18.5984 1-4 NB = 12.7190 1-4 EEL = 16.9942 VDWAALS = 2104.1241 EELEC = -16360.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1297.1854 VIRIAL = 1380.8582 VOLUME = 46006.3389 Density = 0.9816 ------------------------------------------------------------------------------ NSTEP = 26000 TIME(PS) = 2052.000 TEMP(K) = 301.52 PRESS = -100.8 Etot = -11550.9732 EKtot = 2717.9072 EPtot = -14268.8805 BOND = 5.4643 ANGLE = 13.8537 DIHED = 18.2753 1-4 NB = 10.7849 1-4 EEL = 16.6946 VDWAALS = 2120.2541 EELEC = -16454.2074 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.3864 VIRIAL = 1457.6147 VOLUME = 46051.6027 Density = 0.9806 ------------------------------------------------------------------------------ NSTEP = 27000 TIME(PS) = 2054.000 TEMP(K) = 297.76 PRESS = -0.2 Etot = -11511.2615 EKtot = 2683.9954 EPtot = -14195.2569 BOND = 3.9646 ANGLE = 13.3336 DIHED = 18.2005 1-4 NB = 14.3517 1-4 EEL = 17.5130 VDWAALS = 2093.7546 EELEC = -16356.3749 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.7463 VIRIAL = 1325.9752 VOLUME = 45872.8233 Density = 0.9844 ------------------------------------------------------------------------------ NSTEP = 28000 TIME(PS) = 2056.000 TEMP(K) = 303.10 PRESS = 238.5 Etot = -11554.2461 EKtot = 2732.1174 EPtot = -14286.3635 BOND = 6.6401 ANGLE = 17.9705 DIHED = 17.8732 1-4 NB = 11.1936 1-4 EEL = 16.6512 VDWAALS = 2201.5989 EELEC = -16558.2910 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.1257 VIRIAL = 1136.8815 VOLUME = 46070.5125 Density = 0.9802 ------------------------------------------------------------------------------ NSTEP = 29000 TIME(PS) = 2058.000 TEMP(K) = 294.62 PRESS = 248.2 Etot = -11550.8395 EKtot = 2655.6777 EPtot = -14206.5173 BOND = 6.2605 ANGLE = 23.4225 DIHED = 18.4860 1-4 NB = 11.1202 1-4 EEL = 15.9162 VDWAALS = 2162.4434 EELEC = -16444.1660 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.0085 VIRIAL = 1069.2737 VOLUME = 46034.0583 Density = 0.9810 ------------------------------------------------------------------------------ NSTEP = 30000 TIME(PS) = 2060.000 TEMP(K) = 299.35 PRESS = -495.0 Etot = -11571.7470 EKtot = 2698.3416 EPtot = -14270.0886 BOND = 2.3119 ANGLE = 19.2533 DIHED = 17.8696 1-4 NB = 12.4541 1-4 EEL = 17.6951 VDWAALS = 2026.5755 EELEC = -16366.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.2929 VIRIAL = 1833.7045 VOLUME = 45981.7139 Density = 0.9821 ------------------------------------------------------------------------------ NSTEP = 31000 TIME(PS) = 2062.000 TEMP(K) = 294.69 PRESS = -27.4 Etot = -11569.8797 EKtot = 2656.2847 EPtot = -14226.1644 BOND = 6.3268 ANGLE = 10.4257 DIHED = 18.2337 1-4 NB = 13.1845 1-4 EEL = 18.1997 VDWAALS = 2101.2332 EELEC = -16393.7679 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.6041 VIRIAL = 1332.7970 VOLUME = 46000.9326 Density = 0.9817 ------------------------------------------------------------------------------ NSTEP = 32000 TIME(PS) = 2064.000 TEMP(K) = 297.22 PRESS = -264.9 Etot = -11554.9504 EKtot = 2679.1536 EPtot = -14234.1039 BOND = 3.7128 ANGLE = 17.7079 DIHED = 17.7318 1-4 NB = 11.5848 1-4 EEL = 17.6534 VDWAALS = 2052.1898 EELEC = -16354.6845 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.8491 VIRIAL = 1598.7204 VOLUME = 45955.1209 Density = 0.9827 ------------------------------------------------------------------------------ NSTEP = 33000 TIME(PS) = 2066.000 TEMP(K) = 297.71 PRESS = -348.9 Etot = -11565.6306 EKtot = 2683.5574 EPtot = -14249.1880 BOND = 10.2651 ANGLE = 18.9730 DIHED = 18.4899 1-4 NB = 11.5877 1-4 EEL = 15.9635 VDWAALS = 2055.7184 EELEC = -16380.1856 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.1905 VIRIAL = 1673.9123 VOLUME = 45895.1246 Density = 0.9839 ------------------------------------------------------------------------------ NSTEP = 34000 TIME(PS) = 2068.000 TEMP(K) = 299.87 PRESS = 191.4 Etot = -11566.9694 EKtot = 2702.9741 EPtot = -14269.9435 BOND = 6.8604 ANGLE = 15.0926 DIHED = 17.9689 1-4 NB = 12.3915 1-4 EEL = 15.8769 VDWAALS = 2163.2806 EELEC = -16501.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.6544 VIRIAL = 1167.7142 VOLUME = 45969.1498 Density = 0.9824 ------------------------------------------------------------------------------ NSTEP = 35000 TIME(PS) = 2070.000 TEMP(K) = 300.35 PRESS = 168.7 Etot = -11627.5549 EKtot = 2707.3530 EPtot = -14334.9079 BOND = 3.2787 ANGLE = 18.1467 DIHED = 17.5569 1-4 NB = 11.0305 1-4 EEL = 15.9247 VDWAALS = 2182.9231 EELEC = -16583.7684 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1395.6047 VIRIAL = 1228.3865 VOLUME = 45920.2266 Density = 0.9834 ------------------------------------------------------------------------------ NSTEP = 36000 TIME(PS) = 2072.000 TEMP(K) = 296.61 PRESS = -14.4 Etot = -11537.7022 EKtot = 2673.6130 EPtot = -14211.3153 BOND = 15.8840 ANGLE = 15.7608 DIHED = 18.3398 1-4 NB = 7.9265 1-4 EEL = 17.7566 VDWAALS = 2110.8143 EELEC = -16397.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.8550 VIRIAL = 1323.1662 VOLUME = 45909.0585 Density = 0.9836 ------------------------------------------------------------------------------ NSTEP = 37000 TIME(PS) = 2074.000 TEMP(K) = 306.43 PRESS = 624.0 Etot = -11539.6327 EKtot = 2762.1523 EPtot = -14301.7851 BOND = 7.0415 ANGLE = 15.3886 DIHED = 17.3758 1-4 NB = 8.8311 1-4 EEL = 16.7787 VDWAALS = 2266.5077 EELEC = -16633.7084 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.5146 VIRIAL = 747.7722 VOLUME = 45995.7268 Density = 0.9818 ------------------------------------------------------------------------------ NSTEP = 38000 TIME(PS) = 2076.000 TEMP(K) = 298.46 PRESS = 329.3 Etot = -11596.9665 EKtot = 2690.3069 EPtot = -14287.2734 BOND = 7.0146 ANGLE = 18.0223 DIHED = 17.1215 1-4 NB = 10.9234 1-4 EEL = 16.8940 VDWAALS = 2215.2131 EELEC = -16572.4623 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.3020 VIRIAL = 1032.8758 VOLUME = 46053.2501 Density = 0.9806 ------------------------------------------------------------------------------ NSTEP = 39000 TIME(PS) = 2078.000 TEMP(K) = 299.62 PRESS = 252.2 Etot = -11581.5247 EKtot = 2700.7451 EPtot = -14282.2699 BOND = 1.7661 ANGLE = 16.1626 DIHED = 16.7471 1-4 NB = 13.5480 1-4 EEL = 18.4203 VDWAALS = 2184.1853 EELEC = -16533.0992 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.0324 VIRIAL = 1076.8187 VOLUME = 45959.1743 Density = 0.9826 ------------------------------------------------------------------------------ NSTEP = 40000 TIME(PS) = 2080.000 TEMP(K) = 309.15 PRESS = 351.2 Etot = -11440.3706 EKtot = 2786.6208 EPtot = -14226.9914 BOND = 3.4574 ANGLE = 16.2544 DIHED = 17.2880 1-4 NB = 11.6284 1-4 EEL = 18.1553 VDWAALS = 2167.0327 EELEC = -16460.8075 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.9781 VIRIAL = 1026.3828 VOLUME = 45834.8999 Density = 0.9852 ------------------------------------------------------------------------------ NSTEP = 41000 TIME(PS) = 2082.000 TEMP(K) = 293.38 PRESS = -41.2 Etot = -11708.6372 EKtot = 2644.5103 EPtot = -14353.1475 BOND = 3.9090 ANGLE = 11.6893 DIHED = 16.5995 1-4 NB = 11.3748 1-4 EEL = 18.3337 VDWAALS = 2158.0188 EELEC = -16573.0725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.2567 VIRIAL = 1362.0886 VOLUME = 45900.1136 Density = 0.9838 ------------------------------------------------------------------------------ NSTEP = 42000 TIME(PS) = 2084.000 TEMP(K) = 301.87 PRESS = -10.6 Etot = -11473.9935 EKtot = 2721.0439 EPtot = -14195.0375 BOND = 3.4009 ANGLE = 18.8168 DIHED = 17.2646 1-4 NB = 11.7814 1-4 EEL = 17.9617 VDWAALS = 2103.1179 EELEC = -16367.3807 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.3470 VIRIAL = 1340.9203 VOLUME = 46127.2220 Density = 0.9790 ------------------------------------------------------------------------------ NSTEP = 43000 TIME(PS) = 2086.000 TEMP(K) = 294.62 PRESS = -424.8 Etot = -11665.0636 EKtot = 2655.6743 EPtot = -14320.7379 BOND = 3.1768 ANGLE = 17.0219 DIHED = 17.4176 1-4 NB = 11.2514 1-4 EEL = 16.5915 VDWAALS = 2065.3269 EELEC = -16451.5242 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.1075 VIRIAL = 1753.0946 VOLUME = 46007.8972 Density = 0.9815 ------------------------------------------------------------------------------ NSTEP = 44000 TIME(PS) = 2088.000 TEMP(K) = 293.52 PRESS = 225.5 Etot = -11654.4292 EKtot = 2645.7605 EPtot = -14300.1897 BOND = 5.6322 ANGLE = 18.9124 DIHED = 18.0247 1-4 NB = 11.3529 1-4 EEL = 16.3108 VDWAALS = 2178.2036 EELEC = -16548.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1283.2607 VIRIAL = 1060.3549 VOLUME = 45781.7689 Density = 0.9864 ------------------------------------------------------------------------------ NSTEP = 45000 TIME(PS) = 2090.000 TEMP(K) = 295.98 PRESS = 118.0 Etot = -11614.1280 EKtot = 2667.9795 EPtot = -14282.1075 BOND = 7.3047 ANGLE = 14.0580 DIHED = 17.7270 1-4 NB = 9.8268 1-4 EEL = 15.4238 VDWAALS = 2152.1824 EELEC = -16498.6301 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.8771 VIRIAL = 1206.1437 VOLUME = 45802.6293 Density = 0.9859 ------------------------------------------------------------------------------ NSTEP = 46000 TIME(PS) = 2092.000 TEMP(K) = 301.88 PRESS = 288.1 Etot = -11528.2156 EKtot = 2721.1462 EPtot = -14249.3618 BOND = 3.4178 ANGLE = 17.2871 DIHED = 18.1595 1-4 NB = 10.8576 1-4 EEL = 16.9969 VDWAALS = 2172.6816 EELEC = -16488.7622 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.8449 VIRIAL = 1061.9299 VOLUME = 45963.0549 Density = 0.9825 ------------------------------------------------------------------------------ NSTEP = 47000 TIME(PS) = 2094.000 TEMP(K) = 292.95 PRESS = 165.0 Etot = -11632.1304 EKtot = 2640.6091 EPtot = -14272.7395 BOND = 4.5079 ANGLE = 9.8189 DIHED = 17.7272 1-4 NB = 13.8000 1-4 EEL = 16.2582 VDWAALS = 2157.3295 EELEC = -16492.1813 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.1391 VIRIAL = 1171.8858 VOLUME = 45823.8138 Density = 0.9855 ------------------------------------------------------------------------------ NSTEP = 48000 TIME(PS) = 2096.000 TEMP(K) = 299.91 PRESS = -154.3 Etot = -11612.3205 EKtot = 2703.3687 EPtot = -14315.6891 BOND = 2.7438 ANGLE = 18.5569 DIHED = 18.0676 1-4 NB = 12.1463 1-4 EEL = 15.8499 VDWAALS = 2099.6213 EELEC = -16482.6750 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.2846 VIRIAL = 1494.2942 VOLUME = 45628.4857 Density = 0.9897 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.75841 wrapping first mol.: 0.00000 0.00000 35.75841 NSTEP = 49000 TIME(PS) = 2098.000 TEMP(K) = 301.29 PRESS = -15.3 Etot = -11588.8985 EKtot = 2715.8047 EPtot = -14304.7032 BOND = 3.5272 ANGLE = 17.1828 DIHED = 18.6566 1-4 NB = 11.2014 1-4 EEL = 15.9608 VDWAALS = 2140.9252 EELEC = -16512.1571 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.1745 VIRIAL = 1360.2365 VOLUME = 45723.0158 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.79965 wrapping first mol.: 0.00000 0.00000 35.79965 NSTEP = 50000 TIME(PS) = 2100.000 TEMP(K) = 301.52 PRESS = -14.2 Etot = -11466.6370 EKtot = 2717.8892 EPtot = -14184.5261 BOND = 5.8861 ANGLE = 16.5680 DIHED = 17.5574 1-4 NB = 9.8179 1-4 EEL = 16.4959 VDWAALS = 2077.8685 EELEC = -16328.7200 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.7788 VIRIAL = 1379.8173 VOLUME = 45881.3826 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.77281 wrapping first mol.: 0.00000 0.00000 35.77281 NSTEP = 51000 TIME(PS) = 2102.000 TEMP(K) = 303.55 PRESS = -253.9 Etot = -11643.4928 EKtot = 2736.1553 EPtot = -14379.6481 BOND = 4.0456 ANGLE = 14.0726 DIHED = 18.4972 1-4 NB = 12.8433 1-4 EEL = 18.1015 VDWAALS = 2094.8353 EELEC = -16542.0436 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.7156 VIRIAL = 1618.7076 VOLUME = 45778.7569 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.77845 wrapping first mol.: 0.00000 0.00000 35.77845 NSTEP = 52000 TIME(PS) = 2104.000 TEMP(K) = 303.76 PRESS = 182.2 Etot = -11545.1216 EKtot = 2738.0911 EPtot = -14283.2127 BOND = 2.5043 ANGLE = 15.9558 DIHED = 18.0519 1-4 NB = 14.3093 1-4 EEL = 17.1914 VDWAALS = 2147.1779 EELEC = -16498.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.7676 VIRIAL = 1163.6179 VOLUME = 45799.5241 Density = 0.9860 ------------------------------------------------------------------------------ NSTEP = 53000 TIME(PS) = 2106.000 TEMP(K) = 302.98 PRESS = -187.4 Etot = -11615.6828 EKtot = 2731.0676 EPtot = -14346.7504 BOND = 2.8178 ANGLE = 19.0990 DIHED = 16.7842 1-4 NB = 11.6448 1-4 EEL = 18.3672 VDWAALS = 2103.0506 EELEC = -16518.5140 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.8595 VIRIAL = 1519.3642 VOLUME = 45838.1157 Density = 0.9852 ------------------------------------------------------------------------------ NSTEP = 54000 TIME(PS) = 2108.000 TEMP(K) = 300.12 PRESS = 247.6 Etot = -11537.0809 EKtot = 2705.2939 EPtot = -14242.3748 BOND = 3.6835 ANGLE = 12.8587 DIHED = 17.3944 1-4 NB = 11.4932 1-4 EEL = 18.1326 VDWAALS = 2184.6655 EELEC = -16490.6028 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.3457 VIRIAL = 1083.6366 VOLUME = 45963.3623 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.79431 wrapping first mol.: 0.00000 0.00000 35.79431 NSTEP = 55000 TIME(PS) = 2110.000 TEMP(K) = 298.93 PRESS = -145.2 Etot = -11599.9729 EKtot = 2694.5579 EPtot = -14294.5308 BOND = 4.9152 ANGLE = 20.7033 DIHED = 19.0188 1-4 NB = 11.7099 1-4 EEL = 18.3333 VDWAALS = 2117.9287 EELEC = -16487.1399 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.8219 VIRIAL = 1465.6060 VOLUME = 45861.1186 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.80763 wrapping first mol.: 0.00000 0.00000 35.80763 NSTEP = 56000 TIME(PS) = 2112.000 TEMP(K) = 292.06 PRESS = -256.3 Etot = -11591.8822 EKtot = 2632.6414 EPtot = -14224.5236 BOND = 8.7490 ANGLE = 17.5092 DIHED = 17.5087 1-4 NB = 11.0588 1-4 EEL = 18.7235 VDWAALS = 2050.0277 EELEC = -16348.1005 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1301.5544 VIRIAL = 1555.6291 VOLUME = 45912.5906 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.81471 wrapping first mol.: 0.00000 0.00000 35.81471 NSTEP = 57000 TIME(PS) = 2114.000 TEMP(K) = 295.05 PRESS = 575.5 Etot = -11604.0141 EKtot = 2659.5449 EPtot = -14263.5590 BOND = 8.9320 ANGLE = 10.2165 DIHED = 16.6019 1-4 NB = 9.5692 1-4 EEL = 18.0071 VDWAALS = 2254.2641 EELEC = -16581.1499 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.3810 VIRIAL = 757.5706 VOLUME = 45938.1155 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.81045 wrapping first mol.: 0.00000 0.00000 35.81045 NSTEP = 58000 TIME(PS) = 2116.000 TEMP(K) = 299.86 PRESS = 210.1 Etot = -11518.0207 EKtot = 2702.9128 EPtot = -14220.9336 BOND = 3.7367 ANGLE = 19.8474 DIHED = 17.8009 1-4 NB = 12.4107 1-4 EEL = 18.2351 VDWAALS = 2142.1018 EELEC = -16435.0661 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.2425 VIRIAL = 1120.8776 VOLUME = 45922.4919 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.77341 wrapping first mol.: 0.00000 0.00000 35.77341 NSTEP = 59000 TIME(PS) = 2118.000 TEMP(K) = 296.98 PRESS = 433.8 Etot = -11569.4826 EKtot = 2676.9409 EPtot = -14246.4236 BOND = 5.0186 ANGLE = 16.9277 DIHED = 17.8603 1-4 NB = 11.5522 1-4 EEL = 18.6139 VDWAALS = 2205.7048 EELEC = -16522.1012 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1301.2675 VIRIAL = 872.5113 VOLUME = 45779.6697 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.77848 wrapping first mol.: 0.00000 0.00000 35.77848 NSTEP = 60000 TIME(PS) = 2120.000 TEMP(K) = 299.14 PRESS = -2.0 Etot = -11663.7393 EKtot = 2696.3777 EPtot = -14360.1170 BOND = 5.2646 ANGLE = 13.9094 DIHED = 17.8999 1-4 NB = 10.9181 1-4 EEL = 18.0265 VDWAALS = 2135.8085 EELEC = -16561.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.6684 VIRIAL = 1358.6568 VOLUME = 45800.0169 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.79774 wrapping first mol.: 0.00000 0.00000 35.79774 NSTEP = 61000 TIME(PS) = 2122.000 TEMP(K) = 298.33 PRESS = 182.3 Etot = -11564.2347 EKtot = 2689.1150 EPtot = -14253.3497 BOND = 3.5287 ANGLE = 12.8616 DIHED = 18.5615 1-4 NB = 12.0812 1-4 EEL = 17.2404 VDWAALS = 2148.9802 EELEC = -16466.6033 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.0699 VIRIAL = 1147.4741 VOLUME = 45873.6349 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.78916 wrapping first mol.: 0.00000 0.00000 35.78916 NSTEP = 62000 TIME(PS) = 2124.000 TEMP(K) = 289.11 PRESS = -101.5 Etot = -11682.6493 EKtot = 2606.0015 EPtot = -14288.6507 BOND = 5.4750 ANGLE = 14.2905 DIHED = 17.1961 1-4 NB = 12.6112 1-4 EEL = 16.1699 VDWAALS = 2125.4168 EELEC = -16479.8101 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1271.4372 VIRIAL = 1371.8996 VOLUME = 45841.2515 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.82471 wrapping first mol.: 0.00000 0.00000 35.82471 NSTEP = 63000 TIME(PS) = 2126.000 TEMP(K) = 301.60 PRESS = -356.8 Etot = -11544.3617 EKtot = 2718.6067 EPtot = -14262.9684 BOND = 4.6949 ANGLE = 13.0538 DIHED = 17.7222 1-4 NB = 11.7289 1-4 EEL = 16.5706 VDWAALS = 2055.3889 EELEC = -16382.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.4957 VIRIAL = 1717.6594 VOLUME = 45978.5346 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.80962 wrapping first mol.: 0.00000 0.00000 35.80962 NSTEP = 64000 TIME(PS) = 2128.000 TEMP(K) = 296.28 PRESS = -130.0 Etot = -11536.4178 EKtot = 2670.6438 EPtot = -14207.0616 BOND = 12.0358 ANGLE = 13.6973 DIHED = 17.8240 1-4 NB = 9.1777 1-4 EEL = 16.2110 VDWAALS = 2084.1570 EELEC = -16360.1645 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.2850 VIRIAL = 1434.1669 VOLUME = 45919.9656 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.79913 wrapping first mol.: 0.00000 0.00000 35.79913 NSTEP = 65000 TIME(PS) = 2130.000 TEMP(K) = 294.58 PRESS = -130.7 Etot = -11606.1083 EKtot = 2655.2834 EPtot = -14261.3917 BOND = 5.5309 ANGLE = 16.7601 DIHED = 17.1219 1-4 NB = 11.4005 1-4 EEL = 17.0995 VDWAALS = 2116.8700 EELEC = -16446.1746 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1296.1591 VIRIAL = 1425.6508 VOLUME = 45879.6392 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.78420 wrapping first mol.: 0.00000 0.00000 35.78420 NSTEP = 66000 TIME(PS) = 2132.000 TEMP(K) = 300.47 PRESS = -361.8 Etot = -11622.4321 EKtot = 2708.3735 EPtot = -14330.8056 BOND = 5.7451 ANGLE = 15.2561 DIHED = 17.4397 1-4 NB = 10.8988 1-4 EEL = 17.8609 VDWAALS = 2071.8213 EELEC = -16469.8275 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.6211 VIRIAL = 1729.5273 VOLUME = 45822.7480 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.76582 wrapping first mol.: 0.00000 0.00000 35.76582 NSTEP = 67000 TIME(PS) = 2134.000 TEMP(K) = 296.05 PRESS = 82.9 Etot = -11607.4014 EKtot = 2668.5640 EPtot = -14275.9654 BOND = 4.8863 ANGLE = 13.0213 DIHED = 19.2501 1-4 NB = 10.6289 1-4 EEL = 16.2196 VDWAALS = 2125.8901 EELEC = -16465.8618 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1406.3584 VIRIAL = 1324.4452 VOLUME = 45751.2543 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.78008 wrapping first mol.: 0.00000 0.00000 35.78008 NSTEP = 68000 TIME(PS) = 2136.000 TEMP(K) = 302.21 PRESS = -184.8 Etot = -11568.1804 EKtot = 2724.1123 EPtot = -14292.2927 BOND = 2.3803 ANGLE = 13.7790 DIHED = 17.4944 1-4 NB = 12.2896 1-4 EEL = 16.6360 VDWAALS = 2084.3003 EELEC = -16439.1723 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.2051 VIRIAL = 1527.0185 VOLUME = 45806.5278 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.79381 wrapping first mol.: 0.00000 0.00000 35.79381 NSTEP = 69000 TIME(PS) = 2138.000 TEMP(K) = 305.84 PRESS = 145.9 Etot = -11509.2708 EKtot = 2756.7883 EPtot = -14266.0591 BOND = 6.3483 ANGLE = 12.3223 DIHED = 17.9574 1-4 NB = 11.6905 1-4 EEL = 16.6416 VDWAALS = 2148.3768 EELEC = -16479.3961 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.4028 VIRIAL = 1226.9166 VOLUME = 45858.6292 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.78936 wrapping first mol.: 0.00000 0.00000 35.78936 NSTEP = 70000 TIME(PS) = 2140.000 TEMP(K) = 290.81 PRESS = -124.7 Etot = -11628.2946 EKtot = 2621.3740 EPtot = -14249.6686 BOND = 2.7682 ANGLE = 10.8934 DIHED = 18.0099 1-4 NB = 13.3245 1-4 EEL = 16.8852 VDWAALS = 2100.2860 EELEC = -16411.8359 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1299.1572 VIRIAL = 1422.5518 VOLUME = 45842.0836 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.75520 wrapping first mol.: 0.00000 0.00000 35.75520 NSTEP = 71000 TIME(PS) = 2142.000 TEMP(K) = 307.34 PRESS = 183.9 Etot = -11572.4581 EKtot = 2770.3047 EPtot = -14342.7627 BOND = 7.5425 ANGLE = 14.7633 DIHED = 17.9562 1-4 NB = 11.6922 1-4 EEL = 16.7550 VDWAALS = 2164.3464 EELEC = -16575.8183 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1391.3710 VIRIAL = 1209.8662 VOLUME = 45710.2996 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.76737 wrapping first mol.: 0.00000 0.00000 35.76737 NSTEP = 72000 TIME(PS) = 2144.000 TEMP(K) = 302.45 PRESS = -20.7 Etot = -11639.7509 EKtot = 2726.2278 EPtot = -14365.9787 BOND = 5.4037 ANGLE = 10.7920 DIHED = 18.0533 1-4 NB = 10.8270 1-4 EEL = 16.8764 VDWAALS = 2145.5372 EELEC = -16573.4684 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.1027 VIRIAL = 1369.5840 VOLUME = 45757.4251 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.80938 wrapping first mol.: 0.00000 0.00000 35.80938 NSTEP = 73000 TIME(PS) = 2146.000 TEMP(K) = 300.46 PRESS = 174.4 Etot = -11594.2730 EKtot = 2708.2778 EPtot = -14302.5509 BOND = 6.0148 ANGLE = 18.2772 DIHED = 16.8244 1-4 NB = 10.9624 1-4 EEL = 18.5831 VDWAALS = 2161.8733 EELEC = -16535.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.6558 VIRIAL = 1207.7836 VOLUME = 45918.4361 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.75847 wrapping first mol.: 0.00000 0.00000 35.75847 NSTEP = 74000 TIME(PS) = 2148.000 TEMP(K) = 299.40 PRESS = 149.0 Etot = -11698.6066 EKtot = 2698.7241 EPtot = -14397.3307 BOND = 4.6758 ANGLE = 10.7977 DIHED = 17.2877 1-4 NB = 11.5141 1-4 EEL = 18.4149 VDWAALS = 2189.6708 EELEC = -16649.6917 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.4314 VIRIAL = 1229.3712 VOLUME = 45722.9266 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.78517 wrapping first mol.: 0.00000 0.00000 35.78517 NSTEP = 75000 TIME(PS) = 2150.000 TEMP(K) = 298.60 PRESS = 255.0 Etot = -11571.7256 EKtot = 2691.5215 EPtot = -14263.2471 BOND = 6.3529 ANGLE = 15.7382 DIHED = 17.1787 1-4 NB = 11.0290 1-4 EEL = 17.2646 VDWAALS = 2175.7841 EELEC = -16506.5946 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.8940 VIRIAL = 1076.6184 VOLUME = 45825.1863 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.75468 wrapping first mol.: 0.00000 0.00000 35.75468 NSTEP = 76000 TIME(PS) = 2152.000 TEMP(K) = 304.36 PRESS = 142.9 Etot = -11478.6466 EKtot = 2743.4556 EPtot = -14222.1022 BOND = 7.0050 ANGLE = 17.8902 DIHED = 18.0677 1-4 NB = 10.6540 1-4 EEL = 18.1979 VDWAALS = 2107.6519 EELEC = -16401.5689 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.1928 VIRIAL = 1234.1540 VOLUME = 45708.3831 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.79488 wrapping first mol.: 0.00000 0.00000 35.79488 NSTEP = 77000 TIME(PS) = 2154.000 TEMP(K) = 307.59 PRESS = 52.2 Etot = -11484.2470 EKtot = 2772.6289 EPtot = -14256.8759 BOND = 2.5479 ANGLE = 22.6399 DIHED = 17.9127 1-4 NB = 11.2764 1-4 EEL = 18.0491 VDWAALS = 2120.2821 EELEC = -16449.5841 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1387.1116 VIRIAL = 1335.4522 VOLUME = 45862.9115 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.80993 wrapping first mol.: 0.00000 0.00000 35.80993 NSTEP = 78000 TIME(PS) = 2156.000 TEMP(K) = 304.21 PRESS = -627.8 Etot = -11631.7341 EKtot = 2742.1389 EPtot = -14373.8730 BOND = 4.8940 ANGLE = 11.2566 DIHED = 17.0487 1-4 NB = 12.0800 1-4 EEL = 17.8178 VDWAALS = 2035.9732 EELEC = -16472.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.0194 VIRIAL = 2005.5401 VOLUME = 45922.1992 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.79389 wrapping first mol.: 0.00000 0.00000 35.79389 NSTEP = 79000 TIME(PS) = 2158.000 TEMP(K) = 300.79 PRESS = 189.0 Etot = -11653.4382 EKtot = 2711.2673 EPtot = -14364.7055 BOND = 7.1779 ANGLE = 16.2169 DIHED = 17.6547 1-4 NB = 9.4922 1-4 EEL = 17.9937 VDWAALS = 2193.5854 EELEC = -16626.8263 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.7731 VIRIAL = 1161.5867 VOLUME = 45858.8239 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.82363 wrapping first mol.: 0.00000 0.00000 35.82363 NSTEP = 80000 TIME(PS) = 2160.000 TEMP(K) = 303.37 PRESS = 178.5 Etot = -11446.8512 EKtot = 2734.5195 EPtot = -14181.3708 BOND = 6.8659 ANGLE = 18.9144 DIHED = 17.2933 1-4 NB = 9.9140 1-4 EEL = 18.3015 VDWAALS = 2129.4742 EELEC = -16382.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.7660 VIRIAL = 1198.5493 VOLUME = 45973.2525 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.82235 wrapping first mol.: 0.00000 0.00000 35.82235 NSTEP = 81000 TIME(PS) = 2162.000 TEMP(K) = 300.43 PRESS = 87.5 Etot = -11593.2375 EKtot = 2708.0552 EPtot = -14301.2926 BOND = 3.8277 ANGLE = 17.2544 DIHED = 17.9209 1-4 NB = 12.4723 1-4 EEL = 17.3155 VDWAALS = 2170.0400 EELEC = -16540.1236 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.8236 VIRIAL = 1236.9497 VOLUME = 45968.5042 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.84395 wrapping first mol.: 0.00000 0.00000 35.84395 NSTEP = 82000 TIME(PS) = 2164.000 TEMP(K) = 299.69 PRESS = -11.7 Etot = -11623.2273 EKtot = 2701.3796 EPtot = -14324.6069 BOND = 5.7183 ANGLE = 12.0838 DIHED = 17.6952 1-4 NB = 12.5970 1-4 EEL = 16.6293 VDWAALS = 2164.1543 EELEC = -16553.4848 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.7895 VIRIAL = 1358.4724 VOLUME = 46051.9196 Density = 0.9806 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.86738 wrapping first mol.: 0.00000 0.00000 35.86738 NSTEP = 83000 TIME(PS) = 2166.000 TEMP(K) = 312.84 PRESS = -425.8 Etot = -11480.2558 EKtot = 2819.9238 EPtot = -14300.1797 BOND = 4.4215 ANGLE = 21.2105 DIHED = 18.7767 1-4 NB = 12.9967 1-4 EEL = 16.0541 VDWAALS = 2065.1143 EELEC = -16438.7535 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.3029 VIRIAL = 1804.5404 VOLUME = 46143.1535 Density = 0.9786 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.86677 wrapping first mol.: 0.00000 0.00000 35.86677 NSTEP = 84000 TIME(PS) = 2168.000 TEMP(K) = 300.95 PRESS = 151.5 Etot = -11566.1900 EKtot = 2712.7688 EPtot = -14278.9588 BOND = 3.7854 ANGLE = 14.8317 DIHED = 17.2918 1-4 NB = 13.3298 1-4 EEL = 18.1083 VDWAALS = 2169.3507 EELEC = -16515.6567 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.0308 VIRIAL = 1234.1285 VOLUME = 46139.6133 Density = 0.9787 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.76380 wrapping first mol.: 0.00000 0.00000 35.76380 NSTEP = 85000 TIME(PS) = 2170.000 TEMP(K) = 297.69 PRESS = -399.8 Etot = -11603.8966 EKtot = 2683.3550 EPtot = -14287.2516 BOND = 3.4876 ANGLE = 15.7311 DIHED = 16.7003 1-4 NB = 12.0719 1-4 EEL = 18.8588 VDWAALS = 2030.3957 EELEC = -16384.4969 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.4459 VIRIAL = 1727.3090 VOLUME = 45744.4679 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.78869 wrapping first mol.: 0.00000 0.00000 35.78869 NSTEP = 86000 TIME(PS) = 2172.000 TEMP(K) = 301.59 PRESS = -224.9 Etot = -11526.1659 EKtot = 2718.4739 EPtot = -14244.6398 BOND = 3.5909 ANGLE = 13.1235 DIHED = 19.9809 1-4 NB = 12.9269 1-4 EEL = 17.6497 VDWAALS = 2055.1579 EELEC = -16367.0696 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.8978 VIRIAL = 1580.4899 VOLUME = 45839.7194 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.73512 wrapping first mol.: 0.00000 0.00000 35.73512 NSTEP = 87000 TIME(PS) = 2174.000 TEMP(K) = 302.76 PRESS = 1.7 Etot = -11629.2279 EKtot = 2729.0488 EPtot = -14358.2767 BOND = 9.7080 ANGLE = 10.9745 DIHED = 17.8286 1-4 NB = 9.3233 1-4 EEL = 16.2659 VDWAALS = 2133.7154 EELEC = -16556.0926 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.6414 VIRIAL = 1353.9857 VOLUME = 45633.6939 Density = 0.9896 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.83783 wrapping first mol.: 0.00000 0.00000 35.83783 NSTEP = 88000 TIME(PS) = 2176.000 TEMP(K) = 296.54 PRESS = 284.7 Etot = -11582.9262 EKtot = 2672.9531 EPtot = -14255.8793 BOND = 5.4024 ANGLE = 16.4219 DIHED = 17.4353 1-4 NB = 13.3458 1-4 EEL = 15.7928 VDWAALS = 2174.3940 EELEC = -16498.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.5977 VIRIAL = 1049.6914 VOLUME = 46027.7381 Density = 0.9811 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.82524 wrapping first mol.: 0.00000 0.00000 35.82524 NSTEP = 89000 TIME(PS) = 2178.000 TEMP(K) = 298.87 PRESS = 418.2 Etot = -11545.4616 EKtot = 2693.9773 EPtot = -14239.4389 BOND = 10.0912 ANGLE = 16.5048 DIHED = 17.7859 1-4 NB = 12.0897 1-4 EEL = 16.2484 VDWAALS = 2185.9853 EELEC = -16498.1441 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.8794 VIRIAL = 901.7222 VOLUME = 45978.9624 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.78953 wrapping first mol.: 0.00000 0.00000 35.78953 NSTEP = 90000 TIME(PS) = 2180.000 TEMP(K) = 299.60 PRESS = -36.8 Etot = -11693.5429 EKtot = 2700.5830 EPtot = -14394.1259 BOND = 5.6844 ANGLE = 15.1732 DIHED = 18.0704 1-4 NB = 11.3423 1-4 EEL = 16.3846 VDWAALS = 2163.8230 EELEC = -16624.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.8411 VIRIAL = 1379.2973 VOLUME = 45842.5446 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.85540 wrapping first mol.: 0.00000 0.00000 35.85540 NSTEP = 91000 TIME(PS) = 2182.000 TEMP(K) = 299.11 PRESS = 92.2 Etot = -11481.4548 EKtot = 2696.1240 EPtot = -14177.5788 BOND = 11.7840 ANGLE = 22.2520 DIHED = 19.1423 1-4 NB = 10.8005 1-4 EEL = 15.6526 VDWAALS = 2122.9693 EELEC = -16380.1795 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.0212 VIRIAL = 1260.2358 VOLUME = 46095.8782 Density = 0.9797 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.86117 wrapping first mol.: 0.00000 0.00000 35.86117 NSTEP = 92000 TIME(PS) = 2184.000 TEMP(K) = 299.53 PRESS = 301.2 Etot = -11548.9104 EKtot = 2699.8953 EPtot = -14248.8057 BOND = 4.0266 ANGLE = 15.9759 DIHED = 17.4718 1-4 NB = 13.2320 1-4 EEL = 17.4472 VDWAALS = 2196.2857 EELEC = -16513.2449 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.3466 VIRIAL = 1030.4608 VOLUME = 46117.7041 Density = 0.9792 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.83884 wrapping first mol.: 0.00000 0.00000 35.83884 NSTEP = 93000 TIME(PS) = 2186.000 TEMP(K) = 300.69 PRESS = 90.0 Etot = -11616.0304 EKtot = 2710.3987 EPtot = -14326.4291 BOND = 1.9676 ANGLE = 18.1219 DIHED = 17.8900 1-4 NB = 12.9259 1-4 EEL = 17.6963 VDWAALS = 2168.0261 EELEC = -16563.0569 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.9801 VIRIAL = 1293.5703 VOLUME = 46032.0311 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.79890 wrapping first mol.: 0.00000 0.00000 35.79890 NSTEP = 94000 TIME(PS) = 2188.000 TEMP(K) = 298.34 PRESS = 278.5 Etot = -11546.3592 EKtot = 2689.2192 EPtot = -14235.5785 BOND = 6.9848 ANGLE = 17.7705 DIHED = 18.0727 1-4 NB = 10.5155 1-4 EEL = 16.8513 VDWAALS = 2149.7684 EELEC = -16455.5416 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.9281 VIRIAL = 1091.0443 VOLUME = 45877.9193 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.77814 wrapping first mol.: 0.00000 0.00000 35.77814 NSTEP = 95000 TIME(PS) = 2190.000 TEMP(K) = 302.33 PRESS = -161.6 Etot = -11494.3880 EKtot = 2725.2068 EPtot = -14219.5948 BOND = 2.6482 ANGLE = 12.8146 DIHED = 17.5295 1-4 NB = 13.1735 1-4 EEL = 16.4500 VDWAALS = 2057.5175 EELEC = -16339.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.0348 VIRIAL = 1529.8047 VOLUME = 45799.0393 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.79219 wrapping first mol.: 0.00000 0.00000 35.79219 NSTEP = 96000 TIME(PS) = 2192.000 TEMP(K) = 301.25 PRESS = 129.5 Etot = -11548.4110 EKtot = 2715.4497 EPtot = -14263.8607 BOND = 3.8630 ANGLE = 13.8703 DIHED = 18.4370 1-4 NB = 12.4507 1-4 EEL = 16.0871 VDWAALS = 2124.4339 EELEC = -16453.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1388.5604 VIRIAL = 1260.3714 VOLUME = 45852.4448 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.80425 wrapping first mol.: 0.00000 0.00000 35.80425 NSTEP = 97000 TIME(PS) = 2194.000 TEMP(K) = 297.74 PRESS = -160.5 Etot = -11780.3643 EKtot = 2683.7876 EPtot = -14464.1519 BOND = 4.0905 ANGLE = 15.2647 DIHED = 18.6262 1-4 NB = 12.8650 1-4 EEL = 17.5870 VDWAALS = 2166.2665 EELEC = -16698.8518 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1386.5931 VIRIAL = 1545.6284 VOLUME = 45899.3971 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.83176 wrapping first mol.: 0.00000 0.00000 35.83176 NSTEP = 98000 TIME(PS) = 2196.000 TEMP(K) = 296.41 PRESS = -159.4 Etot = -11651.6118 EKtot = 2671.7983 EPtot = -14323.4101 BOND = 5.3394 ANGLE = 18.2628 DIHED = 18.3528 1-4 NB = 12.0946 1-4 EEL = 15.8938 VDWAALS = 2126.5202 EELEC = -16519.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1306.5151 VIRIAL = 1464.8080 VOLUME = 46005.2561 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.81828 wrapping first mol.: 0.00000 0.00000 35.81828 NSTEP = 99000 TIME(PS) = 2198.000 TEMP(K) = 300.14 PRESS = -165.6 Etot = -11586.3492 EKtot = 2705.4712 EPtot = -14291.8204 BOND = 4.4448 ANGLE = 12.5691 DIHED = 17.8713 1-4 NB = 13.4941 1-4 EEL = 17.2500 VDWAALS = 2089.6001 EELEC = -16447.0498 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.6570 VIRIAL = 1513.9924 VOLUME = 45953.3914 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.77608 wrapping first mol.: 0.00000 0.00000 35.77608 NSTEP = 100000 TIME(PS) = 2200.000 TEMP(K) = 303.62 PRESS = 129.2 Etot = -11544.7507 EKtot = 2736.7749 EPtot = -14281.5256 BOND = 6.5394 ANGLE = 11.1977 DIHED = 17.7232 1-4 NB = 9.8615 1-4 EEL = 17.1598 VDWAALS = 2139.8327 EELEC = -16483.8398 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.7221 VIRIAL = 1232.0234 VOLUME = 45790.5449 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.77989 wrapping first mol.: 0.00000 0.00000 35.77989 NSTEP = 101000 TIME(PS) = 2202.000 TEMP(K) = 296.79 PRESS = 258.0 Etot = -11666.2104 EKtot = 2675.2661 EPtot = -14341.4765 BOND = 2.7191 ANGLE = 16.7511 DIHED = 17.7090 1-4 NB = 13.7770 1-4 EEL = 16.3748 VDWAALS = 2196.5399 EELEC = -16605.3473 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.3088 VIRIAL = 1066.1913 VOLUME = 45804.9151 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.77438 wrapping first mol.: 0.00000 0.00000 35.77438 NSTEP = 102000 TIME(PS) = 2204.000 TEMP(K) = 299.27 PRESS = 94.6 Etot = -11667.4928 EKtot = 2697.5901 EPtot = -14365.0828 BOND = 5.2593 ANGLE = 14.2602 DIHED = 17.5197 1-4 NB = 10.9112 1-4 EEL = 16.5669 VDWAALS = 2154.6115 EELEC = -16584.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.4203 VIRIAL = 1271.9325 VOLUME = 45784.0744 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.74751 wrapping first mol.: 0.00000 0.00000 35.74751 NSTEP = 103000 TIME(PS) = 2206.000 TEMP(K) = 303.49 PRESS = 328.9 Etot = -11482.0662 EKtot = 2735.5842 EPtot = -14217.6504 BOND = 3.6594 ANGLE = 18.3185 DIHED = 18.1391 1-4 NB = 14.1139 1-4 EEL = 16.1034 VDWAALS = 2145.4614 EELEC = -16433.4460 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1388.6104 VIRIAL = 1064.1938 VOLUME = 45680.5133 Density = 0.9886 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.79402 wrapping first mol.: 0.00000 0.00000 35.79402 NSTEP = 104000 TIME(PS) = 2208.000 TEMP(K) = 299.94 PRESS = 84.6 Etot = -11555.6180 EKtot = 2703.6372 EPtot = -14259.2552 BOND = 7.8768 ANGLE = 17.0840 DIHED = 17.3234 1-4 NB = 9.6511 1-4 EEL = 17.2485 VDWAALS = 2133.4650 EELEC = -16461.9038 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.0846 VIRIAL = 1262.3319 VOLUME = 45859.5684 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.75803 wrapping first mol.: 0.00000 0.00000 35.75803 NSTEP = 105000 TIME(PS) = 2210.000 TEMP(K) = 288.24 PRESS = 95.2 Etot = -11697.6464 EKtot = 2598.1482 EPtot = -14295.7946 BOND = 9.9294 ANGLE = 19.0829 DIHED = 18.5467 1-4 NB = 12.0786 1-4 EEL = 17.8770 VDWAALS = 2159.4458 EELEC = -16532.7550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1279.7398 VIRIAL = 1185.7762 VOLUME = 45721.3472 Density = 0.9877 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.78218 wrapping first mol.: 0.00000 0.00000 35.78218 NSTEP = 106000 TIME(PS) = 2212.000 TEMP(K) = 303.56 PRESS = -80.8 Etot = -11610.6791 EKtot = 2736.2742 EPtot = -14346.9532 BOND = 4.7017 ANGLE = 16.8853 DIHED = 18.6024 1-4 NB = 10.5189 1-4 EEL = 18.3523 VDWAALS = 2127.0610 EELEC = -16543.0749 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.2390 VIRIAL = 1423.1448 VOLUME = 45814.4113 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.79348 wrapping first mol.: 0.00000 0.00000 35.79348 NSTEP = 107000 TIME(PS) = 2214.000 TEMP(K) = 306.13 PRESS = 65.2 Etot = -11558.7024 EKtot = 2759.4058 EPtot = -14318.1081 BOND = 5.5925 ANGLE = 12.9984 DIHED = 17.3847 1-4 NB = 11.1249 1-4 EEL = 15.4847 VDWAALS = 2160.4429 EELEC = -16541.1361 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.1582 VIRIAL = 1300.6207 VOLUME = 45857.5252 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.79404 wrapping first mol.: 0.00000 0.00000 35.79404 NSTEP = 108000 TIME(PS) = 2216.000 TEMP(K) = 295.88 PRESS = 211.8 Etot = -11660.8245 EKtot = 2667.0371 EPtot = -14327.8616 BOND = 3.5631 ANGLE = 11.3402 DIHED = 17.4191 1-4 NB = 14.6455 1-4 EEL = 16.4635 VDWAALS = 2194.4457 EELEC = -16585.7386 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.5679 VIRIAL = 1118.8346 VOLUME = 45859.3559 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.78729 wrapping first mol.: 0.00000 0.00000 35.78729 NSTEP = 109000 TIME(PS) = 2218.000 TEMP(K) = 306.74 PRESS = -481.1 Etot = -11453.3616 EKtot = 2764.9614 EPtot = -14218.3231 BOND = 4.0478 ANGLE = 15.4550 DIHED = 17.7949 1-4 NB = 11.4888 1-4 EEL = 16.7177 VDWAALS = 2006.3285 EELEC = -16290.1558 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1391.8332 VIRIAL = 1867.9315 VOLUME = 45834.8502 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.77036 wrapping first mol.: 0.00000 0.00000 35.77036 NSTEP = 110000 TIME(PS) = 2220.000 TEMP(K) = 299.47 PRESS = -74.5 Etot = -11575.8743 EKtot = 2699.4348 EPtot = -14275.3091 BOND = 4.9808 ANGLE = 10.9353 DIHED = 18.2286 1-4 NB = 11.4786 1-4 EEL = 16.0092 VDWAALS = 2085.2778 EELEC = -16422.2194 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.5529 VIRIAL = 1415.1495 VOLUME = 45769.0147 Density = 0.9866 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.80910 wrapping first mol.: 0.00000 0.00000 35.80910 NSTEP = 111000 TIME(PS) = 2222.000 TEMP(K) = 312.40 PRESS = 98.6 Etot = -11434.2544 EKtot = 2815.9180 EPtot = -14250.1723 BOND = 3.8774 ANGLE = 13.4117 DIHED = 17.4092 1-4 NB = 11.2967 1-4 EEL = 17.4487 VDWAALS = 2118.4735 EELEC = -16432.0896 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.0307 VIRIAL = 1279.2551 VOLUME = 45917.4987 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.82885 wrapping first mol.: 0.00000 0.00000 35.82885 NSTEP = 112000 TIME(PS) = 2224.000 TEMP(K) = 298.92 PRESS = 575.4 Etot = -11539.8102 EKtot = 2694.4468 EPtot = -14234.2570 BOND = 5.1257 ANGLE = 12.5468 DIHED = 18.2454 1-4 NB = 11.0956 1-4 EEL = 18.2575 VDWAALS = 2227.6519 EELEC = -16527.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.2464 VIRIAL = 762.8355 VOLUME = 45992.5618 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.82602 wrapping first mol.: 0.00000 0.00000 35.82602 NSTEP = 113000 TIME(PS) = 2226.000 TEMP(K) = 292.09 PRESS = -18.5 Etot = -11653.6114 EKtot = 2632.8350 EPtot = -14286.4464 BOND = 9.7227 ANGLE = 19.0950 DIHED = 17.6093 1-4 NB = 8.4789 1-4 EEL = 18.1525 VDWAALS = 2139.8423 EELEC = -16499.3471 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1298.5202 VIRIAL = 1316.9241 VOLUME = 45982.8513 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.80400 wrapping first mol.: 0.00000 0.00000 35.80400 NSTEP = 114000 TIME(PS) = 2228.000 TEMP(K) = 304.77 PRESS = 285.8 Etot = -11512.4320 EKtot = 2747.1948 EPtot = -14259.6268 BOND = 4.5872 ANGLE = 11.6428 DIHED = 16.8346 1-4 NB = 11.3608 1-4 EEL = 18.6597 VDWAALS = 2161.7862 EELEC = -16484.4980 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1387.7104 VIRIAL = 1104.4381 VOLUME = 45897.4999 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.86673 wrapping first mol.: 0.00000 0.00000 35.86673 NSTEP = 115000 TIME(PS) = 2230.000 TEMP(K) = 310.87 PRESS = 157.0 Etot = -11490.9229 EKtot = 2802.1304 EPtot = -14293.0532 BOND = 4.1696 ANGLE = 14.0503 DIHED = 17.1543 1-4 NB = 11.5581 1-4 EEL = 17.1549 VDWAALS = 2178.4204 EELEC = -16535.5609 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1386.0450 VIRIAL = 1229.6395 VOLUME = 46139.4270 Density = 0.9787 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.84911 wrapping first mol.: 0.00000 0.00000 35.84911 NSTEP = 116000 TIME(PS) = 2232.000 TEMP(K) = 297.50 PRESS = 98.6 Etot = -11516.2531 EKtot = 2681.6699 EPtot = -14197.9230 BOND = 5.6037 ANGLE = 18.9781 DIHED = 16.8602 1-4 NB = 12.1193 1-4 EEL = 17.5663 VDWAALS = 2132.3209 EELEC = -16401.3714 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.4574 VIRIAL = 1279.4038 VOLUME = 46071.5886 Density = 0.9802 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.83005 wrapping first mol.: 0.00000 0.00000 35.83005 NSTEP = 117000 TIME(PS) = 2234.000 TEMP(K) = 291.88 PRESS = 87.8 Etot = -11718.1998 EKtot = 2630.9673 EPtot = -14349.1671 BOND = 3.1297 ANGLE = 16.8456 DIHED = 17.0954 1-4 NB = 14.6659 1-4 EEL = 17.4909 VDWAALS = 2180.9007 EELEC = -16599.2953 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.2339 VIRIAL = 1250.0032 VOLUME = 45998.1806 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.81933 wrapping first mol.: 0.00000 0.00000 35.81933 NSTEP = 118000 TIME(PS) = 2236.000 TEMP(K) = 307.19 PRESS = -26.7 Etot = -11520.4532 EKtot = 2768.9451 EPtot = -14289.3982 BOND = 8.8075 ANGLE = 13.6902 DIHED = 17.5223 1-4 NB = 12.0376 1-4 EEL = 17.4753 VDWAALS = 2120.5385 EELEC = -16479.4695 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.9011 VIRIAL = 1392.4299 VOLUME = 45957.1130 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.88020 wrapping first mol.: 0.00000 0.00000 35.88020 NSTEP = 119000 TIME(PS) = 2238.000 TEMP(K) = 302.85 PRESS = 203.1 Etot = -11615.8413 EKtot = 2729.8350 EPtot = -14345.6762 BOND = 5.0232 ANGLE = 15.1916 DIHED = 17.5525 1-4 NB = 10.1009 1-4 EEL = 17.1128 VDWAALS = 2212.6066 EELEC = -16623.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.0460 VIRIAL = 1144.4547 VOLUME = 46191.3510 Density = 0.9776 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.84659 wrapping first mol.: 0.00000 0.00000 35.84659 NSTEP = 120000 TIME(PS) = 2240.000 TEMP(K) = 301.68 PRESS = -26.1 Etot = -11513.1987 EKtot = 2719.3438 EPtot = -14232.5424 BOND = 5.2400 ANGLE = 13.8575 DIHED = 17.4388 1-4 NB = 12.5641 1-4 EEL = 17.5294 VDWAALS = 2116.6326 EELEC = -16415.8048 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.9570 VIRIAL = 1367.8789 VOLUME = 46062.1453 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.87835 wrapping first mol.: 0.00000 0.00000 35.87835 NSTEP = 121000 TIME(PS) = 2242.000 TEMP(K) = 299.53 PRESS = 498.3 Etot = -11560.4588 EKtot = 2699.9006 EPtot = -14260.3594 BOND = 6.7020 ANGLE = 11.7247 DIHED = 17.0459 1-4 NB = 10.1032 1-4 EEL = 17.7392 VDWAALS = 2251.2494 EELEC = -16574.9238 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.2275 VIRIAL = 829.3618 VOLUME = 46183.5913 Density = 0.9778 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.85995 wrapping first mol.: 0.00000 0.00000 35.85995 NSTEP = 122000 TIME(PS) = 2244.000 TEMP(K) = 300.41 PRESS = -79.0 Etot = -11472.1457 EKtot = 2707.8997 EPtot = -14180.0453 BOND = 9.5501 ANGLE = 15.8907 DIHED = 17.1610 1-4 NB = 8.4475 1-4 EEL = 16.7987 VDWAALS = 2090.4453 EELEC = -16338.3387 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.1300 VIRIAL = 1442.7612 VOLUME = 46113.7793 Density = 0.9793 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.84520 wrapping first mol.: 0.00000 0.00000 35.84520 NSTEP = 123000 TIME(PS) = 2246.000 TEMP(K) = 295.87 PRESS = -42.7 Etot = -11626.8569 EKtot = 2666.9692 EPtot = -14293.8262 BOND = 6.4618 ANGLE = 14.2360 DIHED = 18.8199 1-4 NB = 10.7084 1-4 EEL = 16.1917 VDWAALS = 2133.2001 EELEC = -16493.4441 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.9428 VIRIAL = 1394.3597 VOLUME = 46056.7998 Density = 0.9805 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.81632 wrapping first mol.: 0.00000 0.00000 35.81632 NSTEP = 124000 TIME(PS) = 2248.000 TEMP(K) = 291.03 PRESS = 254.9 Etot = -11632.9938 EKtot = 2623.2803 EPtot = -14256.2741 BOND = 5.2992 ANGLE = 15.5634 DIHED = 17.9848 1-4 NB = 11.4314 1-4 EEL = 17.7726 VDWAALS = 2178.1234 EELEC = -16502.4489 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.9609 VIRIAL = 1050.1260 VOLUME = 45944.9542 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.76343 wrapping first mol.: 0.00000 0.00000 35.76343 NSTEP = 125000 TIME(PS) = 2250.000 TEMP(K) = 307.20 PRESS = 98.2 Etot = -11575.1525 EKtot = 2769.0679 EPtot = -14344.2204 BOND = 4.3564 ANGLE = 13.8559 DIHED = 18.4283 1-4 NB = 12.7514 1-4 EEL = 16.7520 VDWAALS = 2154.0110 EELEC = -16564.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.3323 VIRIAL = 1264.3798 VOLUME = 45742.0389 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.84579 wrapping first mol.: 0.00000 0.00000 35.84579 NSTEP = 126000 TIME(PS) = 2252.000 TEMP(K) = 301.83 PRESS = 420.7 Etot = -11555.7292 EKtot = 2720.6760 EPtot = -14276.4052 BOND = 7.2130 ANGLE = 15.5239 DIHED = 17.7701 1-4 NB = 10.6427 1-4 EEL = 16.4026 VDWAALS = 2227.9798 EELEC = -16571.9374 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.2478 VIRIAL = 952.8823 VOLUME = 46058.1472 Density = 0.9805 ------------------------------------------------------------------------------ NSTEP = 127000 TIME(PS) = 2254.000 TEMP(K) = 303.76 PRESS = 138.2 Etot = -11529.4680 EKtot = 2738.0811 EPtot = -14267.5490 BOND = 6.9957 ANGLE = 18.7145 DIHED = 20.1562 1-4 NB = 12.8241 1-4 EEL = 16.0518 VDWAALS = 2162.0925 EELEC = -16504.3838 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.8120 VIRIAL = 1215.6116 VOLUME = 45972.6390 Density = 0.9823 ------------------------------------------------------------------------------ NSTEP = 128000 TIME(PS) = 2256.000 TEMP(K) = 293.03 PRESS = 365.2 Etot = -11690.6603 EKtot = 2641.3022 EPtot = -14331.9625 BOND = 5.9213 ANGLE = 16.4397 DIHED = 16.9329 1-4 NB = 11.3415 1-4 EEL = 16.6056 VDWAALS = 2253.6713 EELEC = -16652.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.3161 VIRIAL = 938.3061 VOLUME = 46293.0562 Density = 0.9755 ------------------------------------------------------------------------------ NSTEP = 129000 TIME(PS) = 2258.000 TEMP(K) = 296.22 PRESS = -288.4 Etot = -11645.5862 EKtot = 2670.0684 EPtot = -14315.6545 BOND = 1.6972 ANGLE = 10.3824 DIHED = 17.5148 1-4 NB = 11.9310 1-4 EEL = 17.5173 VDWAALS = 2104.6654 EELEC = -16479.3625 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.7317 VIRIAL = 1599.5967 VOLUME = 46228.9390 Density = 0.9768 ------------------------------------------------------------------------------ NSTEP = 130000 TIME(PS) = 2260.000 TEMP(K) = 302.04 PRESS = -208.4 Etot = -11580.6823 EKtot = 2722.5981 EPtot = -14303.2804 BOND = 4.3824 ANGLE = 18.1352 DIHED = 17.5935 1-4 NB = 11.1998 1-4 EEL = 17.0020 VDWAALS = 2095.4803 EELEC = -16467.0736 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.7954 VIRIAL = 1550.8360 VOLUME = 46016.0473 Density = 0.9814 ------------------------------------------------------------------------------ NSTEP = 131000 TIME(PS) = 2262.000 TEMP(K) = 295.68 PRESS = 444.8 Etot = -11665.7742 EKtot = 2665.1909 EPtot = -14330.9651 BOND = 1.9810 ANGLE = 12.6538 DIHED = 17.9460 1-4 NB = 12.0967 1-4 EEL = 16.7332 VDWAALS = 2221.9309 EELEC = -16614.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.4559 VIRIAL = 896.9053 VOLUME = 45978.5863 Density = 0.9821 ------------------------------------------------------------------------------ NSTEP = 132000 TIME(PS) = 2264.000 TEMP(K) = 290.90 PRESS = -383.4 Etot = -11698.6155 EKtot = 2622.1116 EPtot = -14320.7271 BOND = 6.0917 ANGLE = 21.1640 DIHED = 17.7602 1-4 NB = 10.3762 1-4 EEL = 17.8554 VDWAALS = 2090.5076 EELEC = -16484.4823 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1300.4126 VIRIAL = 1681.5482 VOLUME = 46045.2382 Density = 0.9807 ------------------------------------------------------------------------------ NSTEP = 133000 TIME(PS) = 2266.000 TEMP(K) = 305.59 PRESS = -74.2 Etot = -11548.5319 EKtot = 2754.5767 EPtot = -14303.1086 BOND = 3.0217 ANGLE = 11.3648 DIHED = 17.4311 1-4 NB = 12.5039 1-4 EEL = 17.4292 VDWAALS = 2103.0787 EELEC = -16467.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.9892 VIRIAL = 1459.4745 VOLUME = 45843.8280 Density = 0.9850 ------------------------------------------------------------------------------ NSTEP = 134000 TIME(PS) = 2268.000 TEMP(K) = 297.09 PRESS = -179.5 Etot = -11654.6029 EKtot = 2677.9746 EPtot = -14332.5775 BOND = 5.6244 ANGLE = 19.3320 DIHED = 18.0448 1-4 NB = 13.2391 1-4 EEL = 16.2872 VDWAALS = 2101.4969 EELEC = -16506.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.2562 VIRIAL = 1531.4479 VOLUME = 45715.9883 Density = 0.9878 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.77922 wrapping first mol.: 0.00000 0.00000 35.77922 NSTEP = 135000 TIME(PS) = 2270.000 TEMP(K) = 301.72 PRESS = 185.3 Etot = -11626.3376 EKtot = 2719.6758 EPtot = -14346.0134 BOND = 8.3298 ANGLE = 12.9860 DIHED = 18.2514 1-4 NB = 11.5554 1-4 EEL = 15.9158 VDWAALS = 2173.4903 EELEC = -16586.5421 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.0523 VIRIAL = 1191.8415 VOLUME = 45802.4910 Density = 0.9859 ------------------------------------------------------------------------------ NSTEP = 136000 TIME(PS) = 2272.000 TEMP(K) = 301.70 PRESS = -60.7 Etot = -11515.9094 EKtot = 2719.4500 EPtot = -14235.3594 BOND = 6.6356 ANGLE = 12.1822 DIHED = 17.4915 1-4 NB = 11.3672 1-4 EEL = 17.4286 VDWAALS = 2108.7368 EELEC = -16409.2013 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.9922 VIRIAL = 1373.0572 VOLUME = 45811.7786 Density = 0.9857 ------------------------------------------------------------------------------ NSTEP = 137000 TIME(PS) = 2274.000 TEMP(K) = 298.24 PRESS = -88.9 Etot = -11528.6952 EKtot = 2688.2717 EPtot = -14216.9669 BOND = 5.4815 ANGLE = 19.3682 DIHED = 18.5317 1-4 NB = 10.9248 1-4 EEL = 17.5280 VDWAALS = 2089.2592 EELEC = -16378.0603 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1306.7050 VIRIAL = 1394.8252 VOLUME = 45894.5991 Density = 0.9839 ------------------------------------------------------------------------------ NSTEP = 138000 TIME(PS) = 2276.000 TEMP(K) = 302.39 PRESS = 189.4 Etot = -11552.0078 EKtot = 2725.7266 EPtot = -14277.7344 BOND = 3.8452 ANGLE = 19.3554 DIHED = 18.3651 1-4 NB = 13.2734 1-4 EEL = 18.6055 VDWAALS = 2171.4575 EELEC = -16522.6366 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.7227 VIRIAL = 1171.0499 VOLUME = 45880.7806 Density = 0.9842 ------------------------------------------------------------------------------ NSTEP = 139000 TIME(PS) = 2278.000 TEMP(K) = 297.30 PRESS = -20.3 Etot = -11644.6184 EKtot = 2679.7961 EPtot = -14324.4145 BOND = 5.7609 ANGLE = 12.6392 DIHED = 18.3207 1-4 NB = 11.1891 1-4 EEL = 17.1264 VDWAALS = 2139.4668 EELEC = -16528.9178 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.9527 VIRIAL = 1368.0595 VOLUME = 45979.9810 Density = 0.9821 ------------------------------------------------------------------------------ NSTEP = 140000 TIME(PS) = 2280.000 TEMP(K) = 302.40 PRESS = 367.8 Etot = -11588.3205 EKtot = 2725.7764 EPtot = -14314.0969 BOND = 4.7590 ANGLE = 13.6002 DIHED = 18.0274 1-4 NB = 10.6405 1-4 EEL = 16.4867 VDWAALS = 2210.8684 EELEC = -16588.4792 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.0211 VIRIAL = 995.2701 VOLUME = 45927.1319 Density = 0.9833 ------------------------------------------------------------------------------ NSTEP = 141000 TIME(PS) = 2282.000 TEMP(K) = 299.18 PRESS = -432.4 Etot = -11589.5764 EKtot = 2696.7788 EPtot = -14286.3552 BOND = 7.9294 ANGLE = 14.2285 DIHED = 17.6641 1-4 NB = 12.6855 1-4 EEL = 18.7268 VDWAALS = 2068.1608 EELEC = -16425.7505 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.5098 VIRIAL = 1770.5240 VOLUME = 46058.3890 Density = 0.9804 ------------------------------------------------------------------------------ NSTEP = 142000 TIME(PS) = 2284.000 TEMP(K) = 302.61 PRESS = 9.1 Etot = -11588.3222 EKtot = 2727.7258 EPtot = -14316.0480 BOND = 3.2658 ANGLE = 12.7561 DIHED = 17.7275 1-4 NB = 13.1473 1-4 EEL = 17.9259 VDWAALS = 2130.8207 EELEC = -16511.6913 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.1304 VIRIAL = 1369.0767 VOLUME = 45846.8001 Density = 0.9850 ------------------------------------------------------------------------------ NSTEP = 143000 TIME(PS) = 2286.000 TEMP(K) = 302.31 PRESS = -27.0 Etot = -11634.4513 EKtot = 2725.0198 EPtot = -14359.4710 BOND = 10.0206 ANGLE = 19.4639 DIHED = 17.6367 1-4 NB = 9.4286 1-4 EEL = 17.7137 VDWAALS = 2138.2780 EELEC = -16572.0124 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.4981 VIRIAL = 1399.0882 VOLUME = 45584.2862 Density = 0.9906 ------------------------------------------------------------------------------ NSTEP = 144000 TIME(PS) = 2288.000 TEMP(K) = 296.84 PRESS = -47.0 Etot = -11703.0176 EKtot = 2675.6426 EPtot = -14378.6602 BOND = 9.7262 ANGLE = 14.8252 DIHED = 18.6155 1-4 NB = 10.5870 1-4 EEL = 17.9935 VDWAALS = 2155.4784 EELEC = -16605.8860 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.9804 VIRIAL = 1354.2905 VOLUME = 45626.5337 Density = 0.9897 ------------------------------------------------------------------------------ NSTEP = 145000 TIME(PS) = 2290.000 TEMP(K) = 297.45 PRESS = -318.6 Etot = -11639.9356 EKtot = 2681.1843 EPtot = -14321.1199 BOND = 2.2650 ANGLE = 12.2170 DIHED = 16.7175 1-4 NB = 11.4208 1-4 EEL = 18.4972 VDWAALS = 2078.0893 EELEC = -16460.3267 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.7812 VIRIAL = 1649.6968 VOLUME = 45923.8731 Density = 0.9833 ------------------------------------------------------------------------------ NSTEP = 146000 TIME(PS) = 2292.000 TEMP(K) = 299.07 PRESS = 476.1 Etot = -11531.6174 EKtot = 2695.7754 EPtot = -14227.3928 BOND = 6.7274 ANGLE = 12.9528 DIHED = 18.3430 1-4 NB = 11.6927 1-4 EEL = 17.0459 VDWAALS = 2213.5737 EELEC = -16507.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.1038 VIRIAL = 865.7396 VOLUME = 45850.3403 Density = 0.9849 ------------------------------------------------------------------------------ NSTEP = 147000 TIME(PS) = 2294.000 TEMP(K) = 299.19 PRESS = 435.7 Etot = -11614.9078 EKtot = 2696.8364 EPtot = -14311.7443 BOND = 4.4020 ANGLE = 16.5202 DIHED = 17.6839 1-4 NB = 11.7683 1-4 EEL = 18.1812 VDWAALS = 2219.7043 EELEC = -16600.0042 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.7390 VIRIAL = 920.6854 VOLUME = 45924.5384 Density = 0.9833 ------------------------------------------------------------------------------ NSTEP = 148000 TIME(PS) = 2296.000 TEMP(K) = 300.58 PRESS = 26.3 Etot = -11628.3896 EKtot = 2709.4434 EPtot = -14337.8329 BOND = 6.5660 ANGLE = 13.5416 DIHED = 18.0523 1-4 NB = 11.8056 1-4 EEL = 17.3834 VDWAALS = 2146.2222 EELEC = -16551.4039 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.9479 VIRIAL = 1322.9385 VOLUME = 45739.0725 Density = 0.9873 ------------------------------------------------------------------------------ NSTEP = 149000 TIME(PS) = 2298.000 TEMP(K) = 301.05 PRESS = -165.3 Etot = -11554.7026 EKtot = 2713.6572 EPtot = -14268.3598 BOND = 9.6761 ANGLE = 14.1296 DIHED = 17.3974 1-4 NB = 9.7073 1-4 EEL = 16.1389 VDWAALS = 2084.1585 EELEC = -16419.5676 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.5411 VIRIAL = 1535.1245 VOLUME = 45830.1391 Density = 0.9853 ------------------------------------------------------------------------------ NSTEP = 150000 TIME(PS) = 2300.000 TEMP(K) = 303.45 PRESS = -223.2 Etot = -11577.8175 EKtot = 2735.2632 EPtot = -14313.0807 BOND = 5.7651 ANGLE = 13.8185 DIHED = 18.4086 1-4 NB = 11.5494 1-4 EEL = 15.4673 VDWAALS = 2093.3730 EELEC = -16471.4626 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.4456 VIRIAL = 1564.9437 VOLUME = 45762.5390 Density = 0.9868 ------------------------------------------------------------------------------ NSTEP = 151000 TIME(PS) = 2302.000 TEMP(K) = 297.09 PRESS = -182.8 Etot = -11576.5886 EKtot = 2677.9807 EPtot = -14254.5693 BOND = 4.3018 ANGLE = 13.1823 DIHED = 17.0663 1-4 NB = 13.8271 1-4 EEL = 17.2697 VDWAALS = 2068.5189 EELEC = -16388.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.2499 VIRIAL = 1510.4710 VOLUME = 45663.3374 Density = 0.9889 ------------------------------------------------------------------------------ NSTEP = 152000 TIME(PS) = 2304.000 TEMP(K) = 299.86 PRESS = 351.8 Etot = -11628.8538 EKtot = 2702.8975 EPtot = -14331.7513 BOND = 5.7369 ANGLE = 20.2765 DIHED = 17.2137 1-4 NB = 11.7312 1-4 EEL = 18.5459 VDWAALS = 2222.7496 EELEC = -16628.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.2578 VIRIAL = 996.2051 VOLUME = 45821.8365 Density = 0.9855 ------------------------------------------------------------------------------ NSTEP = 153000 TIME(PS) = 2306.000 TEMP(K) = 300.89 PRESS = -252.8 Etot = -11549.6277 EKtot = 2712.1494 EPtot = -14261.7771 BOND = 4.6620 ANGLE = 17.2000 DIHED = 19.2467 1-4 NB = 12.3635 1-4 EEL = 14.9591 VDWAALS = 2076.8135 EELEC = -16407.0219 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.4844 VIRIAL = 1570.1452 VOLUME = 45921.9643 Density = 0.9834 ------------------------------------------------------------------------------ NSTEP = 154000 TIME(PS) = 2308.000 TEMP(K) = 298.97 PRESS = 343.5 Etot = -11579.6789 EKtot = 2694.8967 EPtot = -14274.5757 BOND = 1.8377 ANGLE = 12.7450 DIHED = 17.3582 1-4 NB = 12.6540 1-4 EEL = 17.4681 VDWAALS = 2175.1662 EELEC = -16511.8049 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.8999 VIRIAL = 1026.1663 VOLUME = 45942.2732 Density = 0.9829 ------------------------------------------------------------------------------ NSTEP = 155000 TIME(PS) = 2310.000 TEMP(K) = 292.58 PRESS = 390.5 Etot = -11631.8993 EKtot = 2637.2791 EPtot = -14269.1783 BOND = 3.9504 ANGLE = 11.3857 DIHED = 18.0421 1-4 NB = 14.0206 1-4 EEL = 16.7046 VDWAALS = 2217.3883 EELEC = -16550.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.6184 VIRIAL = 933.5388 VOLUME = 46029.0826 Density = 0.9811 ------------------------------------------------------------------------------ NSTEP = 156000 TIME(PS) = 2312.000 TEMP(K) = 294.42 PRESS = 283.3 Etot = -11623.0615 EKtot = 2653.8418 EPtot = -14276.9033 BOND = 5.1389 ANGLE = 11.9101 DIHED = 17.4695 1-4 NB = 12.1648 1-4 EEL = 15.9118 VDWAALS = 2193.6061 EELEC = -16533.1045 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.9887 VIRIAL = 1029.9068 VOLUME = 45945.1065 Density = 0.9829 ------------------------------------------------------------------------------ NSTEP = 157000 TIME(PS) = 2314.000 TEMP(K) = 302.72 PRESS = -68.6 Etot = -11603.9414 EKtot = 2728.6985 EPtot = -14332.6399 BOND = 1.9539 ANGLE = 12.0901 DIHED = 17.6364 1-4 NB = 13.9886 1-4 EEL = 16.8681 VDWAALS = 2149.7036 EELEC = -16544.8806 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.1354 VIRIAL = 1436.4903 VOLUME = 46136.7925 Density = 0.9788 ------------------------------------------------------------------------------ NSTEP = 158000 TIME(PS) = 2316.000 TEMP(K) = 301.40 PRESS = -121.1 Etot = -11582.5179 EKtot = 2716.7708 EPtot = -14299.2887 BOND = 4.5963 ANGLE = 23.2447 DIHED = 18.1581 1-4 NB = 11.3041 1-4 EEL = 15.3943 VDWAALS = 2130.1159 EELEC = -16502.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1386.7985 VIRIAL = 1507.1360 VOLUME = 46029.5735 Density = 0.9811 ------------------------------------------------------------------------------ NSTEP = 159000 TIME(PS) = 2318.000 TEMP(K) = 298.90 PRESS = 29.9 Etot = -11583.0229 EKtot = 2694.2231 EPtot = -14277.2461 BOND = 3.8613 ANGLE = 14.0089 DIHED = 18.1041 1-4 NB = 12.0977 1-4 EEL = 16.8207 VDWAALS = 2142.3914 EELEC = -16484.5301 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.7624 VIRIAL = 1300.0043 VOLUME = 46157.1956 Density = 0.9783 ------------------------------------------------------------------------------ NSTEP = 160000 TIME(PS) = 2320.000 TEMP(K) = 290.03 PRESS = 161.5 Etot = -11544.5522 EKtot = 2614.2778 EPtot = -14158.8300 BOND = 4.9153 ANGLE = 18.1727 DIHED = 17.6003 1-4 NB = 11.5527 1-4 EEL = 17.5000 VDWAALS = 2117.0252 EELEC = -16345.5962 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.3322 VIRIAL = 1151.4694 VOLUME = 45840.0116 Density = 0.9851 ------------------------------------------------------------------------------ NSTEP = 161000 TIME(PS) = 2322.000 TEMP(K) = 298.95 PRESS = -212.2 Etot = -11577.1065 EKtot = 2694.7388 EPtot = -14271.8452 BOND = 4.7397 ANGLE = 16.5527 DIHED = 17.0455 1-4 NB = 12.0427 1-4 EEL = 17.9084 VDWAALS = 2082.8698 EELEC = -16423.0041 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.0230 VIRIAL = 1561.2184 VOLUME = 45879.9888 Density = 0.9843 ------------------------------------------------------------------------------ NSTEP = 162000 TIME(PS) = 2324.000 TEMP(K) = 300.95 PRESS = -352.6 Etot = -11654.0575 EKtot = 2712.6968 EPtot = -14366.7543 BOND = 8.9918 ANGLE = 19.9509 DIHED = 17.7020 1-4 NB = 13.3229 1-4 EEL = 17.2892 VDWAALS = 2097.1099 EELEC = -16541.1208 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.4584 VIRIAL = 1686.0105 VOLUME = 45778.6418 Density = 0.9864 ------------------------------------------------------------------------------ NSTEP = 163000 TIME(PS) = 2326.000 TEMP(K) = 295.52 PRESS = 240.2 Etot = -11685.6758 EKtot = 2663.7974 EPtot = -14349.4731 BOND = 5.1080 ANGLE = 18.4614 DIHED = 17.5625 1-4 NB = 11.2227 1-4 EEL = 17.7342 VDWAALS = 2194.8325 EELEC = -16614.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.0810 VIRIAL = 1086.3636 VOLUME = 45829.6885 Density = 0.9853 ------------------------------------------------------------------------------ NSTEP = 164000 TIME(PS) = 2328.000 TEMP(K) = 301.48 PRESS = -200.5 Etot = -11568.5913 EKtot = 2717.5503 EPtot = -14286.1416 BOND = 4.4170 ANGLE = 14.7459 DIHED = 18.9516 1-4 NB = 12.0527 1-4 EEL = 17.7747 VDWAALS = 2077.6598 EELEC = -16431.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.4921 VIRIAL = 1564.1436 VOLUME = 45889.7163 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.77872 wrapping first mol.: 0.00000 0.00000 35.77872 NSTEP = 165000 TIME(PS) = 2330.000 TEMP(K) = 308.29 PRESS = -13.5 Etot = -11485.2349 EKtot = 2778.8862 EPtot = -14264.1212 BOND = 4.8262 ANGLE = 9.8743 DIHED = 17.8949 1-4 NB = 13.1840 1-4 EEL = 18.4331 VDWAALS = 2104.5365 EELEC = -16432.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.9654 VIRIAL = 1394.3164 VOLUME = 45800.9512 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.84847 wrapping first mol.: 0.00000 0.00000 35.84847 NSTEP = 166000 TIME(PS) = 2332.000 TEMP(K) = 300.09 PRESS = 196.3 Etot = -11517.7347 EKtot = 2704.9861 EPtot = -14222.7208 BOND = 6.6267 ANGLE = 10.0434 DIHED = 17.7218 1-4 NB = 11.7981 1-4 EEL = 18.0860 VDWAALS = 2153.9960 EELEC = -16440.9928 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.2402 VIRIAL = 1172.9578 VOLUME = 46068.9372 Density = 0.9802 ------------------------------------------------------------------------------ NSTEP = 167000 TIME(PS) = 2334.000 TEMP(K) = 293.57 PRESS = -145.9 Etot = -11511.2502 EKtot = 2646.2505 EPtot = -14157.5007 BOND = 5.6523 ANGLE = 15.5867 DIHED = 18.2070 1-4 NB = 12.5354 1-4 EEL = 18.0307 VDWAALS = 2053.7962 EELEC = -16281.3090 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.0425 VIRIAL = 1478.6759 VOLUME = 45903.2103 Density = 0.9838 ------------------------------------------------------------------------------ NSTEP = 168000 TIME(PS) = 2336.000 TEMP(K) = 295.86 PRESS = 210.1 Etot = -11550.5481 EKtot = 2666.8416 EPtot = -14217.3897 BOND = 3.4127 ANGLE = 16.2726 DIHED = 17.3793 1-4 NB = 11.8829 1-4 EEL = 15.5396 VDWAALS = 2131.1961 EELEC = -16413.0728 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.4790 VIRIAL = 1124.9009 VOLUME = 45760.6818 Density = 0.9868 ------------------------------------------------------------------------------ NSTEP = 169000 TIME(PS) = 2338.000 TEMP(K) = 306.37 PRESS = 154.7 Etot = -11495.5218 EKtot = 2761.5891 EPtot = -14257.1109 BOND = 10.2721 ANGLE = 16.8053 DIHED = 18.1176 1-4 NB = 11.1815 1-4 EEL = 15.7964 VDWAALS = 2130.7729 EELEC = -16460.0567 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.5849 VIRIAL = 1225.2653 VOLUME = 45905.1146 Density = 0.9837 ------------------------------------------------------------------------------ NSTEP = 170000 TIME(PS) = 2340.000 TEMP(K) = 304.23 PRESS = 106.3 Etot = -11475.0712 EKtot = 2742.2920 EPtot = -14217.3632 BOND = 3.7184 ANGLE = 16.8476 DIHED = 17.5944 1-4 NB = 11.2874 1-4 EEL = 15.7457 VDWAALS = 2121.2406 EELEC = -16403.7974 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.7091 VIRIAL = 1240.1741 VOLUME = 45964.9420 Density = 0.9824 ------------------------------------------------------------------------------ NSTEP = 171000 TIME(PS) = 2342.000 TEMP(K) = 303.15 PRESS = -149.5 Etot = -11431.9873 EKtot = 2732.6086 EPtot = -14164.5960 BOND = 7.9081 ANGLE = 15.9191 DIHED = 17.8161 1-4 NB = 9.5963 1-4 EEL = 16.9052 VDWAALS = 2039.8680 EELEC = -16272.6088 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.3837 VIRIAL = 1484.2050 VOLUME = 45809.4050 Density = 0.9858 ------------------------------------------------------------------------------ NSTEP = 172000 TIME(PS) = 2344.000 TEMP(K) = 297.87 PRESS = 399.1 Etot = -11690.3149 EKtot = 2684.9937 EPtot = -14375.3086 BOND = 9.0502 ANGLE = 14.5272 DIHED = 17.8082 1-4 NB = 11.4030 1-4 EEL = 17.0034 VDWAALS = 2234.9099 EELEC = -16680.0105 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.9621 VIRIAL = 952.6698 VOLUME = 45871.1954 Density = 0.9844 ------------------------------------------------------------------------------ NSTEP = 173000 TIME(PS) = 2346.000 TEMP(K) = 304.91 PRESS = -19.2 Etot = -11560.0568 EKtot = 2748.4319 EPtot = -14308.4887 BOND = 5.7807 ANGLE = 10.8953 DIHED = 17.5736 1-4 NB = 10.9112 1-4 EEL = 17.7587 VDWAALS = 2103.5710 EELEC = -16474.9792 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.5544 VIRIAL = 1392.5756 VOLUME = 45794.5702 Density = 0.9861 ------------------------------------------------------------------------------ NSTEP = 174000 TIME(PS) = 2348.000 TEMP(K) = 305.96 PRESS = -9.3 Etot = -11594.8965 EKtot = 2757.8975 EPtot = -14352.7940 BOND = 5.8918 ANGLE = 16.0522 DIHED = 16.8351 1-4 NB = 12.2716 1-4 EEL = 18.4978 VDWAALS = 2135.9065 EELEC = -16558.2489 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.7873 VIRIAL = 1386.9153 VOLUME = 45700.1336 Density = 0.9881 ------------------------------------------------------------------------------ NSTEP = 175000 TIME(PS) = 2350.000 TEMP(K) = 302.52 PRESS = -222.7 Etot = -11657.7198 EKtot = 2726.8789 EPtot = -14384.5987 BOND = 2.5907 ANGLE = 18.3230 DIHED = 17.0236 1-4 NB = 13.1504 1-4 EEL = 17.4810 VDWAALS = 2116.7777 EELEC = -16569.9452 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.2499 VIRIAL = 1603.4687 VOLUME = 45801.4015 Density = 0.9859 ------------------------------------------------------------------------------ NSTEP = 176000 TIME(PS) = 2352.000 TEMP(K) = 292.25 PRESS = 96.8 Etot = -11758.8306 EKtot = 2634.3171 EPtot = -14393.1477 BOND = 4.9235 ANGLE = 15.6934 DIHED = 17.1597 1-4 NB = 10.5441 1-4 EEL = 17.0049 VDWAALS = 2160.8076 EELEC = -16619.2808 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.2204 VIRIAL = 1260.1277 VOLUME = 45502.2998 Density = 0.9924 ------------------------------------------------------------------------------ NSTEP = 177000 TIME(PS) = 2354.000 TEMP(K) = 301.47 PRESS = -373.9 Etot = -11474.8039 EKtot = 2717.3779 EPtot = -14192.1818 BOND = 3.2358 ANGLE = 16.4578 DIHED = 17.9027 1-4 NB = 12.9116 1-4 EEL = 17.5840 VDWAALS = 1992.0895 EELEC = -16252.3631 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.3816 VIRIAL = 1731.4325 VOLUME = 45711.8698 Density = 0.9879 ------------------------------------------------------------------------------ NSTEP = 178000 TIME(PS) = 2356.000 TEMP(K) = 298.82 PRESS = 71.7 Etot = -11541.4250 EKtot = 2693.5591 EPtot = -14234.9840 BOND = 7.7501 ANGLE = 13.9196 DIHED = 17.5329 1-4 NB = 10.4079 1-4 EEL = 16.5908 VDWAALS = 2107.7086 EELEC = -16408.8938 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.0570 VIRIAL = 1260.0369 VOLUME = 45854.5015 Density = 0.9848 ------------------------------------------------------------------------------ NSTEP = 179000 TIME(PS) = 2358.000 TEMP(K) = 304.43 PRESS = 4.0 Etot = -11523.1486 EKtot = 2744.1333 EPtot = -14267.2819 BOND = 4.9000 ANGLE = 12.4888 DIHED = 17.9344 1-4 NB = 11.5941 1-4 EEL = 18.1347 VDWAALS = 2123.9699 EELEC = -16456.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.0975 VIRIAL = 1356.1306 VOLUME = 45974.4376 Density = 0.9822 ------------------------------------------------------------------------------ NSTEP = 180000 TIME(PS) = 2360.000 TEMP(K) = 304.06 PRESS = 456.2 Etot = -11535.9350 EKtot = 2740.7952 EPtot = -14276.7302 BOND = 5.8971 ANGLE = 13.3145 DIHED = 17.6697 1-4 NB = 10.8413 1-4 EEL = 18.0691 VDWAALS = 2193.5427 EELEC = -16536.0646 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.8007 VIRIAL = 927.9335 VOLUME = 45772.5000 Density = 0.9866 ------------------------------------------------------------------------------ NSTEP = 181000 TIME(PS) = 2362.000 TEMP(K) = 296.59 PRESS = -33.1 Etot = -11634.8332 EKtot = 2673.4761 EPtot = -14308.3092 BOND = 2.9144 ANGLE = 22.0849 DIHED = 17.9879 1-4 NB = 11.8926 1-4 EEL = 17.5380 VDWAALS = 2134.0304 EELEC = -16514.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.3450 VIRIAL = 1340.0830 VOLUME = 45804.6618 Density = 0.9859 ------------------------------------------------------------------------------ NSTEP = 182000 TIME(PS) = 2364.000 TEMP(K) = 300.21 PRESS = 327.4 Etot = -11562.9899 EKtot = 2706.0522 EPtot = -14269.0421 BOND = 4.6405 ANGLE = 8.5485 DIHED = 17.9907 1-4 NB = 10.1312 1-4 EEL = 17.6498 VDWAALS = 2194.9719 EELEC = -16522.9748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1300.1438 VIRIAL = 976.2845 VOLUME = 45818.2334 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.74652 wrapping first mol.: 0.00000 0.00000 35.74652 NSTEP = 183000 TIME(PS) = 2366.000 TEMP(K) = 302.41 PRESS = 97.3 Etot = -11518.1720 EKtot = 2725.9353 EPtot = -14244.1073 BOND = 8.1120 ANGLE = 16.7325 DIHED = 17.7837 1-4 NB = 13.5886 1-4 EEL = 17.9624 VDWAALS = 2119.9656 EELEC = -16438.2521 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.4534 VIRIAL = 1255.4585 VOLUME = 45677.2044 Density = 0.9886 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.74952 wrapping first mol.: 0.00000 0.00000 35.74952 NSTEP = 184000 TIME(PS) = 2368.000 TEMP(K) = 300.84 PRESS = 335.0 Etot = -11574.7904 EKtot = 2711.7561 EPtot = -14286.5465 BOND = 7.1964 ANGLE = 13.3275 DIHED = 18.7786 1-4 NB = 11.2961 1-4 EEL = 18.1134 VDWAALS = 2169.5768 EELEC = -16524.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.9635 VIRIAL = 1012.5153 VOLUME = 45688.2003 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.75383 wrapping first mol.: 0.00000 0.00000 35.75383 NSTEP = 185000 TIME(PS) = 2370.000 TEMP(K) = 305.89 PRESS = -334.9 Etot = -11592.1088 EKtot = 2757.3003 EPtot = -14349.4091 BOND = 4.8093 ANGLE = 14.0901 DIHED = 16.4317 1-4 NB = 10.0162 1-4 EEL = 18.2333 VDWAALS = 2044.8957 EELEC = -16457.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.3783 VIRIAL = 1710.9178 VOLUME = 45706.1139 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.81354 wrapping first mol.: 0.00000 0.00000 35.81354 NSTEP = 186000 TIME(PS) = 2372.000 TEMP(K) = 298.86 PRESS = 164.0 Etot = -11607.0852 EKtot = 2693.8738 EPtot = -14300.9590 BOND = 7.5775 ANGLE = 16.7465 DIHED = 17.6883 1-4 NB = 13.4732 1-4 EEL = 16.9870 VDWAALS = 2163.1159 EELEC = -16536.5474 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.7039 VIRIAL = 1180.0709 VOLUME = 45934.4480 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.83551 wrapping first mol.: 0.00000 0.00000 35.83551 NSTEP = 187000 TIME(PS) = 2374.000 TEMP(K) = 301.87 PRESS = -436.2 Etot = -11574.5523 EKtot = 2721.0320 EPtot = -14295.5843 BOND = 2.8791 ANGLE = 18.5143 DIHED = 18.3401 1-4 NB = 13.2405 1-4 EEL = 17.0848 VDWAALS = 2052.9434 EELEC = -16418.5866 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.2475 VIRIAL = 1783.7152 VOLUME = 46020.2686 Density = 0.9813 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.90347 wrapping first mol.: 0.00000 0.00000 35.90347 NSTEP = 188000 TIME(PS) = 2376.000 TEMP(K) = 296.27 PRESS = 112.2 Etot = -11533.9695 EKtot = 2670.5774 EPtot = -14204.5469 BOND = 5.7468 ANGLE = 17.1422 DIHED = 18.4469 1-4 NB = 11.3207 1-4 EEL = 17.1575 VDWAALS = 2146.7891 EELEC = -16421.1501 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.6774 VIRIAL = 1242.5865 VOLUME = 46281.4582 Density = 0.9757 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.91644 wrapping first mol.: 0.00000 0.00000 35.91644 NSTEP = 189000 TIME(PS) = 2378.000 TEMP(K) = 297.62 PRESS = 228.0 Etot = -11503.0349 EKtot = 2682.6992 EPtot = -14185.7341 BOND = 3.5419 ANGLE = 14.3479 DIHED = 18.3650 1-4 NB = 12.7056 1-4 EEL = 17.4696 VDWAALS = 2165.0372 EELEC = -16417.2014 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.3784 VIRIAL = 1125.3126 VOLUME = 46331.4205 Density = 0.9747 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.83248 wrapping first mol.: 0.00000 0.00000 35.83248 NSTEP = 190000 TIME(PS) = 2380.000 TEMP(K) = 306.42 PRESS = 64.6 Etot = -11390.7022 EKtot = 2762.0615 EPtot = -14152.7637 BOND = 4.7611 ANGLE = 12.4081 DIHED = 17.8996 1-4 NB = 10.4497 1-4 EEL = 16.3232 VDWAALS = 2097.0744 EELEC = -16311.6798 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1389.2577 VIRIAL = 1325.1163 VOLUME = 46007.5776 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.83312 wrapping first mol.: 0.00000 0.00000 35.83312 NSTEP = 191000 TIME(PS) = 2382.000 TEMP(K) = 300.33 PRESS = 390.7 Etot = -11492.4121 EKtot = 2707.1470 EPtot = -14199.5591 BOND = 4.7098 ANGLE = 20.7176 DIHED = 18.8362 1-4 NB = 11.8757 1-4 EEL = 15.6105 VDWAALS = 2192.4516 EELEC = -16463.7603 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.8468 VIRIAL = 954.6865 VOLUME = 46009.3606 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.85447 wrapping first mol.: 0.00000 0.00000 35.85447 NSTEP = 192000 TIME(PS) = 2384.000 TEMP(K) = 295.90 PRESS = -87.5 Etot = -11569.3121 EKtot = 2667.2234 EPtot = -14236.5355 BOND = 2.2180 ANGLE = 18.3523 DIHED = 17.3392 1-4 NB = 11.6457 1-4 EEL = 17.1411 VDWAALS = 2111.2832 EELEC = -16414.5151 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.1102 VIRIAL = 1396.1553 VOLUME = 46092.6566 Density = 0.9797 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.82144 wrapping first mol.: 0.00000 0.00000 35.82144 NSTEP = 193000 TIME(PS) = 2386.000 TEMP(K) = 304.25 PRESS = -523.1 Etot = -11493.5024 EKtot = 2742.4456 EPtot = -14235.9479 BOND = 5.2901 ANGLE = 16.9916 DIHED = 18.1949 1-4 NB = 12.1963 1-4 EEL = 16.6442 VDWAALS = 2011.4555 EELEC = -16316.7206 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.5410 VIRIAL = 1901.7244 VOLUME = 45966.2550 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.73541 wrapping first mol.: 0.00000 0.00000 35.73541 NSTEP = 194000 TIME(PS) = 2388.000 TEMP(K) = 296.78 PRESS = -651.5 Etot = -11646.0555 EKtot = 2675.1223 EPtot = -14321.1778 BOND = 2.8918 ANGLE = 13.9961 DIHED = 17.5926 1-4 NB = 12.2373 1-4 EEL = 18.1059 VDWAALS = 2001.8697 EELEC = -16387.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.6518 VIRIAL = 1983.6250 VOLUME = 45636.1277 Density = 0.9895 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.74934 wrapping first mol.: 0.00000 0.00000 35.74934 NSTEP = 195000 TIME(PS) = 2390.000 TEMP(K) = 307.18 PRESS = 61.2 Etot = -11486.3007 EKtot = 2768.8645 EPtot = -14255.1652 BOND = 5.0040 ANGLE = 18.6527 DIHED = 17.7847 1-4 NB = 13.5487 1-4 EEL = 18.5045 VDWAALS = 2100.5626 EELEC = -16429.2223 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.9988 VIRIAL = 1305.6324 VOLUME = 45688.0976 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.72525 wrapping first mol.: 0.00000 0.00000 35.72525 NSTEP = 196000 TIME(PS) = 2392.000 TEMP(K) = 298.49 PRESS = -224.4 Etot = -11615.1067 EKtot = 2690.5339 EPtot = -14305.6406 BOND = 6.0746 ANGLE = 14.0933 DIHED = 18.7266 1-4 NB = 10.5154 1-4 EEL = 17.3180 VDWAALS = 2086.1105 EELEC = -16458.4791 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.6109 VIRIAL = 1547.4933 VOLUME = 45596.3776 Density = 0.9904 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.77005 wrapping first mol.: 0.00000 0.00000 35.77005 NSTEP = 197000 TIME(PS) = 2394.000 TEMP(K) = 299.79 PRESS = 136.8 Etot = -11451.8789 EKtot = 2702.3000 EPtot = -14154.1790 BOND = 6.5547 ANGLE = 15.5144 DIHED = 18.5190 1-4 NB = 10.0279 1-4 EEL = 15.5302 VDWAALS = 2088.8506 EELEC = -16309.1757 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.7330 VIRIAL = 1231.5365 VOLUME = 45767.3694 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.80292 wrapping first mol.: 0.00000 0.00000 35.80292 NSTEP = 198000 TIME(PS) = 2396.000 TEMP(K) = 312.45 PRESS = -109.7 Etot = -11404.5054 EKtot = 2816.3696 EPtot = -14220.8750 BOND = 6.7037 ANGLE = 19.2813 DIHED = 17.9129 1-4 NB = 10.1229 1-4 EEL = 16.0494 VDWAALS = 2068.2681 EELEC = -16359.2132 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1402.6788 VIRIAL = 1511.3894 VOLUME = 45894.1491 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.74189 wrapping first mol.: 0.00000 0.00000 35.74189 NSTEP = 199000 TIME(PS) = 2398.000 TEMP(K) = 303.39 PRESS = -429.7 Etot = -11589.9274 EKtot = 2734.7029 EPtot = -14324.6303 BOND = 4.7054 ANGLE = 12.0185 DIHED = 19.0103 1-4 NB = 12.9075 1-4 EEL = 14.9864 VDWAALS = 2052.3158 EELEC = -16440.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.9214 VIRIAL = 1776.5586 VOLUME = 45660.5319 Density = 0.9890 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.76349 wrapping first mol.: 0.00000 0.00000 35.76349 NSTEP = 200000 TIME(PS) = 2400.000 TEMP(K) = 303.72 PRESS = -229.1 Etot = -11443.1635 EKtot = 2737.7302 EPtot = -14180.8937 BOND = 8.3637 ANGLE = 13.4827 DIHED = 18.4124 1-4 NB = 11.1198 1-4 EEL = 15.6699 VDWAALS = 2019.2059 EELEC = -16267.1482 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.4369 VIRIAL = 1604.6776 VOLUME = 45742.9309 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.79134 wrapping first mol.: 0.00000 0.00000 35.79134 NSTEP = 201000 TIME(PS) = 2402.000 TEMP(K) = 305.60 PRESS = 118.6 Etot = -11514.8231 EKtot = 2754.6125 EPtot = -14269.4357 BOND = 5.3588 ANGLE = 19.5783 DIHED = 19.3783 1-4 NB = 10.3849 1-4 EEL = 14.7536 VDWAALS = 2148.1679 EELEC = -16487.0575 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.2187 VIRIAL = 1241.8287 VOLUME = 45849.1644 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.78696 wrapping first mol.: 0.00000 0.00000 35.78696 NSTEP = 202000 TIME(PS) = 2404.000 TEMP(K) = 296.00 PRESS = -4.5 Etot = -11623.5141 EKtot = 2668.0879 EPtot = -14291.6020 BOND = 6.4036 ANGLE = 13.5180 DIHED = 17.9411 1-4 NB = 10.2200 1-4 EEL = 17.1600 VDWAALS = 2143.0114 EELEC = -16499.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.2369 VIRIAL = 1320.7280 VOLUME = 45832.6047 Density = 0.9853 ------------------------------------------------------------------------------ NSTEP = 203000 TIME(PS) = 2406.000 TEMP(K) = 301.81 PRESS = 174.0 Etot = -11529.1202 EKtot = 2720.5090 EPtot = -14249.6292 BOND = 2.8139 ANGLE = 13.5779 DIHED = 17.8174 1-4 NB = 12.6456 1-4 EEL = 17.9510 VDWAALS = 2131.8069 EELEC = -16446.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.9611 VIRIAL = 1202.7411 VOLUME = 45829.2980 Density = 0.9853 ------------------------------------------------------------------------------ NSTEP = 204000 TIME(PS) = 2408.000 TEMP(K) = 297.02 PRESS = 21.7 Etot = -11608.7036 EKtot = 2677.3303 EPtot = -14286.0339 BOND = 3.8665 ANGLE = 14.2288 DIHED = 18.1263 1-4 NB = 11.7303 1-4 EEL = 15.4007 VDWAALS = 2115.0717 EELEC = -16464.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.3903 VIRIAL = 1332.8840 VOLUME = 45803.3431 Density = 0.9859 ------------------------------------------------------------------------------ NSTEP = 205000 TIME(PS) = 2410.000 TEMP(K) = 297.43 PRESS = -12.5 Etot = -11605.9532 EKtot = 2681.0125 EPtot = -14286.9657 BOND = 3.0255 ANGLE = 15.7443 DIHED = 17.8372 1-4 NB = 12.1247 1-4 EEL = 15.9400 VDWAALS = 2124.6981 EELEC = -16476.3355 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1290.9331 VIRIAL = 1303.2260 VOLUME = 45685.9966 Density = 0.9884 ------------------------------------------------------------------------------ NSTEP = 206000 TIME(PS) = 2412.000 TEMP(K) = 298.02 PRESS = 166.4 Etot = -11619.4740 EKtot = 2686.3054 EPtot = -14305.7795 BOND = 2.6684 ANGLE = 13.0146 DIHED = 18.6338 1-4 NB = 13.1128 1-4 EEL = 15.6885 VDWAALS = 2149.2225 EELEC = -16518.1201 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.6172 VIRIAL = 1187.6782 VOLUME = 45638.4885 Density = 0.9895 ------------------------------------------------------------------------------ NSTEP = 207000 TIME(PS) = 2414.000 TEMP(K) = 297.48 PRESS = 66.1 Etot = -11539.5764 EKtot = 2681.4451 EPtot = -14221.0215 BOND = 11.4515 ANGLE = 16.8815 DIHED = 19.2056 1-4 NB = 10.1628 1-4 EEL = 16.2897 VDWAALS = 2121.0554 EELEC = -16416.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.9273 VIRIAL = 1279.5619 VOLUME = 45797.7034 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.75474 wrapping first mol.: 0.00000 0.00000 35.75474 NSTEP = 208000 TIME(PS) = 2416.000 TEMP(K) = 295.68 PRESS = 617.2 Etot = -11633.3849 EKtot = 2665.2209 EPtot = -14298.6058 BOND = 2.9858 ANGLE = 14.8064 DIHED = 17.9737 1-4 NB = 11.7946 1-4 EEL = 17.9474 VDWAALS = 2256.6950 EELEC = -16620.8086 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.6696 VIRIAL = 694.5441 VOLUME = 45707.6462 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.80107 wrapping first mol.: 0.00000 0.00000 35.80107 NSTEP = 209000 TIME(PS) = 2418.000 TEMP(K) = 299.15 PRESS = 182.5 Etot = -11606.7301 EKtot = 2696.4775 EPtot = -14303.2076 BOND = 7.8770 ANGLE = 15.6216 DIHED = 17.6596 1-4 NB = 9.9700 1-4 EEL = 16.9118 VDWAALS = 2164.6138 EELEC = -16535.8613 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.8450 VIRIAL = 1181.0129 VOLUME = 45886.4549 Density = 0.9841 ------------------------------------------------------------------------------ NSTEP = 210000 TIME(PS) = 2420.000 TEMP(K) = 300.12 PRESS = 67.6 Etot = -11572.9932 EKtot = 2705.2524 EPtot = -14278.2457 BOND = 5.0806 ANGLE = 13.2971 DIHED = 18.0071 1-4 NB = 12.5840 1-4 EEL = 17.3587 VDWAALS = 2121.8612 EELEC = -16466.4344 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.2262 VIRIAL = 1307.2436 VOLUME = 45924.2952 Density = 0.9833 ------------------------------------------------------------------------------ NSTEP = 211000 TIME(PS) = 2422.000 TEMP(K) = 304.15 PRESS = 90.0 Etot = -11511.1921 EKtot = 2741.5713 EPtot = -14252.7634 BOND = 4.0055 ANGLE = 12.1216 DIHED = 17.3498 1-4 NB = 13.7288 1-4 EEL = 18.1269 VDWAALS = 2123.9375 EELEC = -16442.0334 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.0725 VIRIAL = 1285.7997 VOLUME = 45928.7939 Density = 0.9832 ------------------------------------------------------------------------------ NSTEP = 212000 TIME(PS) = 2424.000 TEMP(K) = 297.82 PRESS = -282.3 Etot = -11610.8129 EKtot = 2684.5364 EPtot = -14295.3493 BOND = 2.1754 ANGLE = 14.1451 DIHED = 17.0303 1-4 NB = 12.3747 1-4 EEL = 17.1924 VDWAALS = 2068.3490 EELEC = -16426.6161 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.9296 VIRIAL = 1622.4567 VOLUME = 45689.2787 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.75563 wrapping first mol.: 0.00000 0.00000 35.75563 NSTEP = 213000 TIME(PS) = 2426.000 TEMP(K) = 305.48 PRESS = -92.7 Etot = -11586.2961 EKtot = 2753.5884 EPtot = -14339.8844 BOND = 6.4577 ANGLE = 12.8739 DIHED = 18.5779 1-4 NB = 11.1055 1-4 EEL = 16.9544 VDWAALS = 2113.9656 EELEC = -16519.8194 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.7634 VIRIAL = 1444.2642 VOLUME = 45712.5256 Density = 0.9879 ------------------------------------------------------------------------------ NSTEP = 214000 TIME(PS) = 2428.000 TEMP(K) = 297.25 PRESS = 532.2 Etot = -11630.0603 EKtot = 2679.4058 EPtot = -14309.4660 BOND = 3.3368 ANGLE = 13.9891 DIHED = 18.1205 1-4 NB = 12.9997 1-4 EEL = 17.0405 VDWAALS = 2226.2383 EELEC = -16601.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.1122 VIRIAL = 803.3894 VOLUME = 45842.2792 Density = 0.9851 ------------------------------------------------------------------------------ NSTEP = 215000 TIME(PS) = 2430.000 TEMP(K) = 295.58 PRESS = 129.1 Etot = -11484.9521 EKtot = 2664.2969 EPtot = -14149.2490 BOND = 4.5887 ANGLE = 16.5784 DIHED = 18.2069 1-4 NB = 13.5155 1-4 EEL = 16.5381 VDWAALS = 2128.2857 EELEC = -16346.9623 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1298.3963 VIRIAL = 1170.2266 VOLUME = 45995.6970 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.79807 wrapping first mol.: 0.00000 0.00000 35.79807 NSTEP = 216000 TIME(PS) = 2432.000 TEMP(K) = 299.51 PRESS = -401.2 Etot = -11535.2390 EKtot = 2699.7148 EPtot = -14234.9539 BOND = 6.5241 ANGLE = 10.3087 DIHED = 17.9576 1-4 NB = 9.8453 1-4 EEL = 16.1186 VDWAALS = 2020.9185 EELEC = -16316.6266 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.1527 VIRIAL = 1747.5594 VOLUME = 45876.1128 Density = 0.9843 ------------------------------------------------------------------------------ NSTEP = 217000 TIME(PS) = 2434.000 TEMP(K) = 304.08 PRESS = -19.2 Etot = -11545.6083 EKtot = 2740.9817 EPtot = -14286.5900 BOND = 6.6803 ANGLE = 15.9658 DIHED = 18.3891 1-4 NB = 11.5504 1-4 EEL = 17.0841 VDWAALS = 2135.0312 EELEC = -16491.2909 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.8684 VIRIAL = 1393.0108 VOLUME = 46106.2847 Density = 0.9794 ------------------------------------------------------------------------------ NSTEP = 218000 TIME(PS) = 2436.000 TEMP(K) = 302.85 PRESS = 37.7 Etot = -11442.8145 EKtot = 2729.8203 EPtot = -14172.6348 BOND = 7.5210 ANGLE = 10.2672 DIHED = 17.7545 1-4 NB = 10.6981 1-4 EEL = 16.4847 VDWAALS = 2095.2727 EELEC = -16330.6330 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.6837 VIRIAL = 1281.2236 VOLUME = 46000.9967 Density = 0.9817 ------------------------------------------------------------------------------ NSTEP = 219000 TIME(PS) = 2438.000 TEMP(K) = 300.36 PRESS = 339.8 Etot = -11633.5552 EKtot = 2707.3740 EPtot = -14340.9292 BOND = 4.5555 ANGLE = 18.0848 DIHED = 17.4887 1-4 NB = 11.7677 1-4 EEL = 16.3736 VDWAALS = 2214.1010 EELEC = -16623.3005 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.9319 VIRIAL = 1020.7846 VOLUME = 45681.7078 Density = 0.9885 ------------------------------------------------------------------------------ NSTEP = 220000 TIME(PS) = 2440.000 TEMP(K) = 303.81 PRESS = -9.1 Etot = -11506.7978 EKtot = 2738.5242 EPtot = -14245.3220 BOND = 0.9622 ANGLE = 14.5188 DIHED = 16.8754 1-4 NB = 11.6381 1-4 EEL = 16.7228 VDWAALS = 2078.1164 EELEC = -16384.1557 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.7188 VIRIAL = 1367.7051 VOLUME = 45597.8453 Density = 0.9904 ------------------------------------------------------------------------------ NSTEP = 221000 TIME(PS) = 2442.000 TEMP(K) = 294.78 PRESS = -351.2 Etot = -11639.2034 EKtot = 2657.1174 EPtot = -14296.3208 BOND = 6.9127 ANGLE = 17.1680 DIHED = 16.3318 1-4 NB = 11.5362 1-4 EEL = 16.9386 VDWAALS = 2069.7002 EELEC = -16434.9083 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.3742 VIRIAL = 1692.8893 VOLUME = 45823.0641 Density = 0.9855 ------------------------------------------------------------------------------ NSTEP = 222000 TIME(PS) = 2444.000 TEMP(K) = 294.02 PRESS = 341.7 Etot = -11645.3679 EKtot = 2650.3027 EPtot = -14295.6707 BOND = 9.0061 ANGLE = 14.7255 DIHED = 17.7396 1-4 NB = 11.4819 1-4 EEL = 16.6671 VDWAALS = 2195.4909 EELEC = -16560.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.1645 VIRIAL = 978.5900 VOLUME = 45752.8651 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.73875 wrapping first mol.: 0.00000 0.00000 35.73875 NSTEP = 223000 TIME(PS) = 2446.000 TEMP(K) = 303.87 PRESS = 134.2 Etot = -11561.2844 EKtot = 2739.0254 EPtot = -14300.3097 BOND = 2.0231 ANGLE = 16.3151 DIHED = 18.0477 1-4 NB = 12.9161 1-4 EEL = 16.3015 VDWAALS = 2116.5187 EELEC = -16482.4319 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1400.2340 VIRIAL = 1268.0043 VOLUME = 45647.3306 Density = 0.9893 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.74354 wrapping first mol.: 0.00000 0.00000 35.74354 NSTEP = 224000 TIME(PS) = 2448.000 TEMP(K) = 299.76 PRESS = 346.3 Etot = -11611.8232 EKtot = 2701.9756 EPtot = -14313.7988 BOND = 4.4270 ANGLE = 17.9131 DIHED = 17.5931 1-4 NB = 13.6827 1-4 EEL = 16.2908 VDWAALS = 2201.0985 EELEC = -16584.8040 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.1228 VIRIAL = 986.6577 VOLUME = 45665.2714 Density = 0.9889 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 0.00000 35.80259 wrapping first mol.: 0.00000 0.00000 35.80259 NSTEP = 225000 TIME(PS) = 2450.000 TEMP(K) = 294.95 PRESS = -718.4 Etot = -11655.6984 EKtot = 2658.6150 EPtot = -14314.3134 BOND = 6.1664 ANGLE = 18.8054 DIHED = 19.1759 1-4 NB = 10.2936 1-4 EEL = 16.2810 VDWAALS = 2003.0972 EELEC = -16388.1330 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1284.0384 VIRIAL = 1995.9535 VOLUME = 45894.1323 Density = 0.9840 ------------------------------------------------------------------------------ NSTEP = 226000 TIME(PS) = 2452.000 TEMP(K) = 295.64 PRESS = -216.4 Etot = -11625.9516 EKtot = 2664.8333 EPtot = -14290.7848 BOND = 5.2513 ANGLE = 18.2200 DIHED = 17.8658 1-4 NB = 12.1596 1-4 EEL = 15.7013 VDWAALS = 2108.1266 EELEC = -16468.1095 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.6345 VIRIAL = 1527.7360 VOLUME = 45825.7912 Density = 0.9854 ------------------------------------------------------------------------------ NSTEP = 227000 TIME(PS) = 2454.000 TEMP(K) = 305.07 PRESS = 132.2 Etot = -11483.9347 EKtot = 2749.8560 EPtot = -14233.7907 BOND = 2.8448 ANGLE = 14.5077 DIHED = 18.2012 1-4 NB = 11.8707 1-4 EEL = 16.3765 VDWAALS = 2127.4482 EELEC = -16425.0399 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.6569 VIRIAL = 1211.9823 VOLUME = 45786.3593 Density = 0.9863 ------------------------------------------------------------------------------ NSTEP = 228000 TIME(PS) = 2456.000 TEMP(K) = 299.10 PRESS = -186.6 Etot = -11611.2176 EKtot = 2696.0405 EPtot = -14307.2581 BOND = 5.0933 ANGLE = 12.8743 DIHED = 17.7830 1-4 NB = 11.5773 1-4 EEL = 17.9734 VDWAALS = 2105.5580 EELEC = -16478.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.5630 VIRIAL = 1488.6765 VOLUME = 45953.0894 Density = 0.9827 ------------------------------------------------------------------------------ NSTEP = 229000 TIME(PS) = 2458.000 TEMP(K) = 302.95 PRESS = 78.2 Etot = -11481.9870 EKtot = 2730.7493 EPtot = -14212.7363 BOND = 3.7606 ANGLE = 13.0800 DIHED = 17.6424 1-4 NB = 11.3476 1-4 EEL = 17.7293 VDWAALS = 2118.6394 EELEC = -16394.9355 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.6252 VIRIAL = 1255.8587 VOLUME = 46052.7681 Density = 0.9806 ------------------------------------------------------------------------------ NSTEP = 230000 TIME(PS) = 2460.000 TEMP(K) = 294.78 PRESS = -81.0 Etot = -11624.1037 EKtot = 2657.1099 EPtot = -14281.2135 BOND = 3.0743 ANGLE = 12.0357 DIHED = 18.4444 1-4 NB = 11.4489 1-4 EEL = 17.1831 VDWAALS = 2131.4108 EELEC = -16474.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.1027 VIRIAL = 1425.8214 VOLUME = 46125.9743 Density = 0.9790 ------------------------------------------------------------------------------ NSTEP = 231000 TIME(PS) = 2462.000 TEMP(K) = 299.70 PRESS = 64.5 Etot = -11683.8603 EKtot = 2701.4614 EPtot = -14385.3217 BOND = 2.3845 ANGLE = 15.1351 DIHED = 18.9967 1-4 NB = 15.3187 1-4 EEL = 17.7724 VDWAALS = 2178.3776 EELEC = -16633.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.9510 VIRIAL = 1277.2412 VOLUME = 45755.3325 Density = 0.9869 ------------------------------------------------------------------------------ NSTEP = 232000 TIME(PS) = 2464.000 TEMP(K) = 300.73 PRESS = -318.2 Etot = -11627.0158 EKtot = 2710.7783 EPtot = -14337.7941 BOND = 4.5294 ANGLE = 14.6246 DIHED = 18.7473 1-4 NB = 10.6870 1-4 EEL = 17.3962 VDWAALS = 2086.7476 EELEC = -16490.5262 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.7862 VIRIAL = 1653.3048 VOLUME = 45780.3186 Density = 0.9864 ------------------------------------------------------------------------------ NSTEP = 233000 TIME(PS) = 2466.000 TEMP(K) = 294.75 PRESS = -1.0 Etot = -11649.7369 EKtot = 2656.8169 EPtot = -14306.5538 BOND = 6.7202 ANGLE = 16.2838 DIHED = 17.1862 1-4 NB = 11.2067 1-4 EEL = 17.0152 VDWAALS = 2129.6992 EELEC = -16504.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.6947 VIRIAL = 1359.7235 VOLUME = 45743.4496 Density = 0.9872 ------------------------------------------------------------------------------ NSTEP = 234000 TIME(PS) = 2468.000 TEMP(K) = 299.99 PRESS = 28.1 Etot = -11606.0677 EKtot = 2704.0461 EPtot = -14310.1138 BOND = 3.7344 ANGLE = 14.1087 DIHED = 17.3310 1-4 NB = 13.6502 1-4 EEL = 17.5707 VDWAALS = 2127.7417 EELEC = -16504.2505 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.9675 VIRIAL = 1346.1404 VOLUME = 45917.8504 Density = 0.9834 ------------------------------------------------------------------------------ NSTEP = 235000 TIME(PS) = 2470.000 TEMP(K) = 306.36 PRESS = 372.8 Etot = -11470.2243 EKtot = 2761.5125 EPtot = -14231.7367 BOND = 5.3198 ANGLE = 15.1890 DIHED = 17.3765 1-4 NB = 11.2114 1-4 EEL = 17.9685 VDWAALS = 2159.4138 EELEC = -16458.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.7192 VIRIAL = 1010.1558 VOLUME = 45909.8812 Density = 0.9836 ------------------------------------------------------------------------------ NSTEP = 236000 TIME(PS) = 2472.000 TEMP(K) = 297.90 PRESS = -194.4 Etot = -11647.5482 EKtot = 2685.2437 EPtot = -14332.7919 BOND = 8.3371 ANGLE = 15.7191 DIHED = 18.9462 1-4 NB = 9.6935 1-4 EEL = 17.7405 VDWAALS = 2117.9805 EELEC = -16521.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.0486 VIRIAL = 1546.7741 VOLUME = 46158.2585 Density = 0.9783 ------------------------------------------------------------------------------ NSTEP = 237000 TIME(PS) = 2474.000 TEMP(K) = 305.55 PRESS = -299.8 Etot = -11479.5946 EKtot = 2754.1738 EPtot = -14233.7684 BOND = 6.0387 ANGLE = 13.0963 DIHED = 17.3383 1-4 NB = 10.6196 1-4 EEL = 17.1506 VDWAALS = 2049.2097 EELEC = -16347.2215 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1407.8807 VIRIAL = 1706.4780 VOLUME = 46130.2283 Density = 0.9789 ------------------------------------------------------------------------------ NSTEP = 238000 TIME(PS) = 2476.000 TEMP(K) = 297.40 PRESS = -299.9 Etot = -11575.5194 EKtot = 2680.7283 EPtot = -14256.2476 BOND = 5.7885 ANGLE = 8.9733 DIHED = 16.8342 1-4 NB = 9.9238 1-4 EEL = 18.3848 VDWAALS = 2066.4766 EELEC = -16382.6288 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.7654 VIRIAL = 1632.0495 VOLUME = 46059.5031 Density = 0.9804 ------------------------------------------------------------------------------ NSTEP = 239000 TIME(PS) = 2478.000 TEMP(K) = 306.26 PRESS = 74.6 Etot = -11531.7709 EKtot = 2760.6108 EPtot = -14292.3818 BOND = 5.1526 ANGLE = 16.8623 DIHED = 18.3583 1-4 NB = 10.4438 1-4 EEL = 17.2872 VDWAALS = 2161.4006 EELEC = -16521.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.7482 VIRIAL = 1305.3870 VOLUME = 46136.8710 Density = 0.9788 ------------------------------------------------------------------------------ NSTEP = 240000 TIME(PS) = 2480.000 TEMP(K) = 299.26 PRESS = -374.1 Etot = -11662.5084 EKtot = 2697.5437 EPtot = -14360.0521 BOND = 6.3151 ANGLE = 15.8454 DIHED = 17.6034 1-4 NB = 10.0320 1-4 EEL = 17.2257 VDWAALS = 2092.1592 EELEC = -16519.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.8325 VIRIAL = 1716.9003 VOLUME = 46065.5449 Density = 0.9803 ------------------------------------------------------------------------------ NSTEP = 241000 TIME(PS) = 2482.000 TEMP(K) = 297.77 PRESS = 71.6 Etot = -11667.5581 EKtot = 2684.0786 EPtot = -14351.6367 BOND = 6.2841 ANGLE = 17.4924 DIHED = 18.5773 1-4 NB = 11.1932 1-4 EEL = 16.6037 VDWAALS = 2164.9093 EELEC = -16586.6968 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.8256 VIRIAL = 1293.5844 VOLUME = 46052.2804 Density = 0.9806 ------------------------------------------------------------------------------ NSTEP = 242000 TIME(PS) = 2484.000 TEMP(K) = 311.48 PRESS = -64.5 Etot = -11360.6625 EKtot = 2807.6406 EPtot = -14168.3031 BOND = 6.0732 ANGLE = 13.3736 DIHED = 17.0798 1-4 NB = 11.9230 1-4 EEL = 17.8524 VDWAALS = 2075.3654 EELEC = -16309.9706 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1381.3271 VIRIAL = 1445.4987 VOLUME = 46113.7799 Density = 0.9793 ------------------------------------------------------------------------------ NSTEP = 243000 TIME(PS) = 2486.000 TEMP(K) = 305.23 PRESS = 21.9 Etot = -11495.8147 EKtot = 2751.3259 EPtot = -14247.1406 BOND = 3.9355 ANGLE = 11.6384 DIHED = 17.3056 1-4 NB = 10.5124 1-4 EEL = 17.5674 VDWAALS = 2105.3932 EELEC = -16413.4930 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1395.3365 VIRIAL = 1373.6122 VOLUME = 45974.5216 Density = 0.9822 ------------------------------------------------------------------------------ NSTEP = 244000 TIME(PS) = 2488.000 TEMP(K) = 300.88 PRESS = -389.1 Etot = -11569.7490 EKtot = 2712.0859 EPtot = -14281.8350 BOND = 5.3443 ANGLE = 14.0662 DIHED = 17.3872 1-4 NB = 11.3089 1-4 EEL = 17.4725 VDWAALS = 2054.8064 EELEC = -16402.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.7086 VIRIAL = 1733.5458 VOLUME = 46048.4353 Density = 0.9807 ------------------------------------------------------------------------------ NSTEP = 245000 TIME(PS) = 2490.000 TEMP(K) = 299.07 PRESS = 43.2 Etot = -11624.5889 EKtot = 2695.7817 EPtot = -14320.3706 BOND = 7.2377 ANGLE = 22.1712 DIHED = 17.9761 1-4 NB = 10.3556 1-4 EEL = 17.6364 VDWAALS = 2155.7143 EELEC = -16551.4619 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.2490 VIRIAL = 1303.5348 VOLUME = 45752.0813 Density = 0.9870 ------------------------------------------------------------------------------ NSTEP = 246000 TIME(PS) = 2492.000 TEMP(K) = 304.06 PRESS = 137.6 Etot = -11641.2488 EKtot = 2740.7471 EPtot = -14381.9958 BOND = 4.8333 ANGLE = 14.2612 DIHED = 18.3853 1-4 NB = 11.5305 1-4 EEL = 17.1968 VDWAALS = 2176.1612 EELEC = -16624.3642 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.0730 VIRIAL = 1230.2011 VOLUME = 45735.8233 Density = 0.9874 ------------------------------------------------------------------------------ NSTEP = 247000 TIME(PS) = 2494.000 TEMP(K) = 294.10 PRESS = 80.0 Etot = -11664.8478 EKtot = 2650.9790 EPtot = -14315.8268 BOND = 3.6819 ANGLE = 13.7316 DIHED = 18.0433 1-4 NB = 12.6418 1-4 EEL = 15.4671 VDWAALS = 2154.7232 EELEC = -16534.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.9463 VIRIAL = 1242.5726 VOLUME = 45955.2737 Density = 0.9826 ------------------------------------------------------------------------------ NSTEP = 248000 TIME(PS) = 2496.000 TEMP(K) = 305.90 PRESS = 107.2 Etot = -11504.3360 EKtot = 2757.3606 EPtot = -14261.6966 BOND = 4.2506 ANGLE = 17.2975 DIHED = 18.6870 1-4 NB = 10.6126 1-4 EEL = 16.8681 VDWAALS = 2119.2817 EELEC = -16448.6942 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1384.7555 VIRIAL = 1278.6216 VOLUME = 45844.6216 Density = 0.9850 ------------------------------------------------------------------------------ NSTEP = 249000 TIME(PS) = 2498.000 TEMP(K) = 300.18 PRESS = -323.9 Etot = -11546.0708 EKtot = 2705.7654 EPtot = -14251.8362 BOND = 4.8670 ANGLE = 16.5876 DIHED = 18.5928 1-4 NB = 14.4854 1-4 EEL = 16.8530 VDWAALS = 2034.6547 EELEC = -16357.8768 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.0450 VIRIAL = 1673.0063 VOLUME = 45745.1716 Density = 0.9872 ------------------------------------------------------------------------------ NSTEP = 250000 TIME(PS) = 2500.000 TEMP(K) = 302.16 PRESS = -1.2 Etot = -11516.1605 EKtot = 2723.6558 EPtot = -14239.8162 BOND = 5.0424 ANGLE = 18.2873 DIHED = 17.6689 1-4 NB = 9.6387 1-4 EEL = 16.2530 VDWAALS = 2102.7347 EELEC = -16409.4413 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1394.7119 VIRIAL = 1395.8811 VOLUME = 45821.0377 Density = 0.9855 ------------------------------------------------------------------------------ NSTEP = 251000 TIME(PS) = 2502.000 TEMP(K) = 299.85 PRESS = -215.3 Etot = -11545.7261 EKtot = 2702.8096 EPtot = -14248.5357 BOND = 5.2428 ANGLE = 17.5867 DIHED = 17.9718 1-4 NB = 10.6149 1-4 EEL = 16.8817 VDWAALS = 2080.8217 EELEC = -16397.6553 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.6844 VIRIAL = 1540.9331 VOLUME = 45883.1163 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79855 0.00000 wrapping first mol.: 0.00000 -35.79855 0.00000 NSTEP = 252000 TIME(PS) = 2504.000 TEMP(K) = 299.52 PRESS = 269.0 Etot = -11534.7793 EKtot = 2699.8369 EPtot = -14234.6162 BOND = 3.1253 ANGLE = 12.9102 DIHED = 17.7240 1-4 NB = 11.9530 1-4 EEL = 16.1835 VDWAALS = 2165.4791 EELEC = -16461.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.3601 VIRIAL = 1054.8660 VOLUME = 45876.5909 Density = 0.9843 ------------------------------------------------------------------------------ NSTEP = 253000 TIME(PS) = 2506.000 TEMP(K) = 294.42 PRESS = -124.7 Etot = -11696.4451 EKtot = 2653.8757 EPtot = -14350.3208 BOND = 5.4649 ANGLE = 15.5984 DIHED = 17.9755 1-4 NB = 14.8794 1-4 EEL = 15.7255 VDWAALS = 2121.4994 EELEC = -16541.4639 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.9945 VIRIAL = 1439.8959 VOLUME = 45661.6278 Density = 0.9890 ------------------------------------------------------------------------------ NSTEP = 254000 TIME(PS) = 2508.000 TEMP(K) = 295.52 PRESS = -478.9 Etot = -11701.4380 EKtot = 2663.8022 EPtot = -14365.2402 BOND = 3.7423 ANGLE = 10.2278 DIHED = 18.0197 1-4 NB = 14.0566 1-4 EEL = 17.9825 VDWAALS = 2055.9112 EELEC = -16485.1804 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.5814 VIRIAL = 1787.8884 VOLUME = 45578.7407 Density = 0.9908 ------------------------------------------------------------------------------ NSTEP = 255000 TIME(PS) = 2510.000 TEMP(K) = 293.44 PRESS = 63.2 Etot = -11634.4535 EKtot = 2644.9961 EPtot = -14279.4496 BOND = 4.3530 ANGLE = 10.7537 DIHED = 18.1667 1-4 NB = 13.5422 1-4 EEL = 17.5647 VDWAALS = 2137.4194 EELEC = -16481.2493 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.2314 VIRIAL = 1250.7553 VOLUME = 45799.0045 Density = 0.9860 ------------------------------------------------------------------------------ NSTEP = 256000 TIME(PS) = 2512.000 TEMP(K) = 297.93 PRESS = 35.1 Etot = -11634.3815 EKtot = 2685.5408 EPtot = -14319.9223 BOND = 8.0886 ANGLE = 12.4641 DIHED = 17.7207 1-4 NB = 10.4064 1-4 EEL = 16.5611 VDWAALS = 2137.1171 EELEC = -16522.2802 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.0035 VIRIAL = 1292.2851 VOLUME = 45816.8673 Density = 0.9856 ------------------------------------------------------------------------------ NSTEP = 257000 TIME(PS) = 2514.000 TEMP(K) = 310.42 PRESS = 191.2 Etot = -11476.8768 EKtot = 2798.0615 EPtot = -14274.9383 BOND = 4.2294 ANGLE = 16.5029 DIHED = 18.8263 1-4 NB = 13.5362 1-4 EEL = 17.7627 VDWAALS = 2151.1460 EELEC = -16496.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1402.0207 VIRIAL = 1212.4720 VOLUME = 45906.1805 Density = 0.9837 ------------------------------------------------------------------------------ NSTEP = 258000 TIME(PS) = 2516.000 TEMP(K) = 296.62 PRESS = 89.0 Etot = -11605.7597 EKtot = 2673.6697 EPtot = -14279.4293 BOND = 4.5244 ANGLE = 13.0098 DIHED = 18.1911 1-4 NB = 13.0928 1-4 EEL = 16.6760 VDWAALS = 2154.0891 EELEC = -16499.0126 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.8429 VIRIAL = 1260.3714 VOLUME = 46019.6018 Density = 0.9813 ------------------------------------------------------------------------------ NSTEP = 259000 TIME(PS) = 2518.000 TEMP(K) = 296.20 PRESS = -292.2 Etot = -11570.8822 EKtot = 2669.9324 EPtot = -14240.8146 BOND = 6.6323 ANGLE = 14.7755 DIHED = 18.8678 1-4 NB = 14.3753 1-4 EEL = 18.0184 VDWAALS = 2059.1497 EELEC = -16372.6336 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.9675 VIRIAL = 1642.7232 VOLUME = 45923.4944 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.81779 0.00000 wrapping first mol.: 0.00000 -35.81779 0.00000 NSTEP = 260000 TIME(PS) = 2520.000 TEMP(K) = 298.93 PRESS = 181.7 Etot = -11577.2118 EKtot = 2694.4832 EPtot = -14271.6950 BOND = 3.8650 ANGLE = 13.1169 DIHED = 18.1607 1-4 NB = 11.3379 1-4 EEL = 17.1731 VDWAALS = 2158.7727 EELEC = -16494.1213 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.2459 VIRIAL = 1162.9689 VOLUME = 45950.7837 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78015 0.00000 wrapping first mol.: 0.00000 -35.78015 0.00000 NSTEP = 261000 TIME(PS) = 2522.000 TEMP(K) = 300.47 PRESS = 76.4 Etot = -11605.2794 EKtot = 2708.3774 EPtot = -14313.6568 BOND = 5.4378 ANGLE = 17.4910 DIHED = 18.6060 1-4 NB = 11.5932 1-4 EEL = 16.7140 VDWAALS = 2146.1139 EELEC = -16529.6126 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.8823 VIRIAL = 1285.3298 VOLUME = 45806.2642 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.75748 0.00000 wrapping first mol.: 0.00000 -35.75748 0.00000 NSTEP = 262000 TIME(PS) = 2524.000 TEMP(K) = 295.96 PRESS = -498.1 Etot = -11717.2087 EKtot = 2667.7578 EPtot = -14384.9665 BOND = 7.9944 ANGLE = 15.0675 DIHED = 18.4821 1-4 NB = 10.6062 1-4 EEL = 16.9348 VDWAALS = 2076.9124 EELEC = -16530.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1298.0632 VIRIAL = 1789.7582 VOLUME = 45720.4512 Density = 0.9877 ------------------------------------------------------------------------------ NSTEP = 263000 TIME(PS) = 2526.000 TEMP(K) = 303.01 PRESS = -227.5 Etot = -11539.7309 EKtot = 2731.3181 EPtot = -14271.0490 BOND = 9.6472 ANGLE = 15.6287 DIHED = 17.8951 1-4 NB = 11.6270 1-4 EEL = 16.7706 VDWAALS = 2070.1250 EELEC = -16412.7426 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.5037 VIRIAL = 1605.1666 VOLUME = 45736.5938 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79330 0.00000 wrapping first mol.: 0.00000 -35.79330 0.00000 NSTEP = 264000 TIME(PS) = 2528.000 TEMP(K) = 302.79 PRESS = -480.7 Etot = -11528.6243 EKtot = 2729.2769 EPtot = -14257.9011 BOND = 7.6951 ANGLE = 10.8930 DIHED = 17.5601 1-4 NB = 13.0827 1-4 EEL = 16.5197 VDWAALS = 2022.2371 EELEC = -16345.8888 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.0079 VIRIAL = 1826.9870 VOLUME = 45857.9471 Density = 0.9847 ------------------------------------------------------------------------------ NSTEP = 265000 TIME(PS) = 2530.000 TEMP(K) = 310.56 PRESS = 474.2 Etot = -11407.7554 EKtot = 2799.3845 EPtot = -14207.1399 BOND = 2.6595 ANGLE = 19.0807 DIHED = 17.1345 1-4 NB = 10.9892 1-4 EEL = 18.4119 VDWAALS = 2164.2401 EELEC = -16439.6559 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1409.9696 VIRIAL = 940.6692 VOLUME = 45832.4332 Density = 0.9853 ------------------------------------------------------------------------------ NSTEP = 266000 TIME(PS) = 2532.000 TEMP(K) = 298.77 PRESS = -154.8 Etot = -11537.2195 EKtot = 2693.0908 EPtot = -14230.3103 BOND = 6.8937 ANGLE = 14.1587 DIHED = 17.6975 1-4 NB = 12.5827 1-4 EEL = 17.3976 VDWAALS = 2079.1289 EELEC = -16378.1694 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.9937 VIRIAL = 1497.4532 VOLUME = 45927.1998 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.82443 0.00000 wrapping first mol.: 0.00000 -35.82443 0.00000 NSTEP = 267000 TIME(PS) = 2534.000 TEMP(K) = 299.08 PRESS = 137.6 Etot = -11520.2369 EKtot = 2695.8748 EPtot = -14216.1116 BOND = 4.4529 ANGLE = 11.0608 DIHED = 18.6790 1-4 NB = 11.4126 1-4 EEL = 17.7549 VDWAALS = 2139.0691 EELEC = -16418.5409 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.9321 VIRIAL = 1214.3527 VOLUME = 45976.4440 Density = 0.9822 ------------------------------------------------------------------------------ NSTEP = 268000 TIME(PS) = 2536.000 TEMP(K) = 301.16 PRESS = 256.2 Etot = -11481.8649 EKtot = 2714.6182 EPtot = -14196.4831 BOND = 5.3919 ANGLE = 14.9312 DIHED = 18.4870 1-4 NB = 9.3934 1-4 EEL = 16.2927 VDWAALS = 2133.8015 EELEC = -16394.7808 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.9521 VIRIAL = 1120.8420 VOLUME = 45931.9535 Density = 0.9831 ------------------------------------------------------------------------------ NSTEP = 269000 TIME(PS) = 2538.000 TEMP(K) = 297.26 PRESS = -88.7 Etot = -11590.7324 EKtot = 2679.4316 EPtot = -14270.1641 BOND = 3.5793 ANGLE = 11.1983 DIHED = 17.4145 1-4 NB = 12.6269 1-4 EEL = 15.5404 VDWAALS = 2115.2744 EELEC = -16445.7979 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.7072 VIRIAL = 1423.1331 VOLUME = 46153.5587 Density = 0.9784 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.83486 0.00000 wrapping first mol.: 0.00000 -35.83486 0.00000 NSTEP = 270000 TIME(PS) = 2540.000 TEMP(K) = 293.84 PRESS = -62.1 Etot = -11626.7700 EKtot = 2648.6821 EPtot = -14275.4521 BOND = 4.7754 ANGLE = 13.1818 DIHED = 17.8206 1-4 NB = 11.1342 1-4 EEL = 16.6276 VDWAALS = 2116.5192 EELEC = -16455.5109 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.9819 VIRIAL = 1388.7003 VOLUME = 46016.9906 Density = 0.9813 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.84768 0.00000 wrapping first mol.: 0.00000 -35.84768 0.00000 NSTEP = 271000 TIME(PS) = 2542.000 TEMP(K) = 302.76 PRESS = -74.5 Etot = -11468.7458 EKtot = 2729.0898 EPtot = -14197.8356 BOND = 2.8972 ANGLE = 12.3787 DIHED = 17.3940 1-4 NB = 11.3738 1-4 EEL = 16.0529 VDWAALS = 2083.6451 EELEC = -16341.5772 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.1059 VIRIAL = 1420.2315 VOLUME = 46066.4319 Density = 0.9803 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.85329 0.00000 wrapping first mol.: 0.00000 -35.85329 0.00000 NSTEP = 272000 TIME(PS) = 2544.000 TEMP(K) = 304.37 PRESS = 18.7 Etot = -11508.9465 EKtot = 2743.5410 EPtot = -14252.4875 BOND = 4.8281 ANGLE = 15.4096 DIHED = 18.1528 1-4 NB = 12.3868 1-4 EEL = 17.1362 VDWAALS = 2130.1881 EELEC = -16450.5891 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.9458 VIRIAL = 1328.3456 VOLUME = 46087.8687 Density = 0.9798 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.85294 0.00000 wrapping first mol.: 0.00000 -35.85294 0.00000 NSTEP = 273000 TIME(PS) = 2546.000 TEMP(K) = 296.19 PRESS = -393.2 Etot = -11528.7533 EKtot = 2669.8247 EPtot = -14198.5780 BOND = 2.9029 ANGLE = 13.7819 DIHED = 17.7452 1-4 NB = 12.9339 1-4 EEL = 16.8087 VDWAALS = 2024.3936 EELEC = -16287.1443 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.2403 VIRIAL = 1726.5322 VOLUME = 46087.3872 Density = 0.9798 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.83939 0.00000 wrapping first mol.: 0.00000 -35.83939 0.00000 NSTEP = 274000 TIME(PS) = 2548.000 TEMP(K) = 297.76 PRESS = 92.0 Etot = -11591.1340 EKtot = 2684.0083 EPtot = -14275.1423 BOND = 3.0671 ANGLE = 14.6717 DIHED = 17.9905 1-4 NB = 14.9711 1-4 EEL = 17.0208 VDWAALS = 2126.7836 EELEC = -16469.6471 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.9938 VIRIAL = 1286.5884 VOLUME = 46034.1465 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.77736 0.00000 wrapping first mol.: 0.00000 -35.77736 0.00000 NSTEP = 275000 TIME(PS) = 2550.000 TEMP(K) = 301.05 PRESS = -216.2 Etot = -11595.2348 EKtot = 2713.6187 EPtot = -14308.8534 BOND = 6.6359 ANGLE = 12.0386 DIHED = 17.5594 1-4 NB = 9.9279 1-4 EEL = 17.4716 VDWAALS = 2080.3006 EELEC = -16452.7874 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.1070 VIRIAL = 1572.8680 VOLUME = 45796.1736 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.77932 0.00000 wrapping first mol.: 0.00000 -35.77932 0.00000 NSTEP = 276000 TIME(PS) = 2552.000 TEMP(K) = 295.77 PRESS = -244.3 Etot = -11571.0055 EKtot = 2666.0535 EPtot = -14237.0589 BOND = 6.5347 ANGLE = 12.9228 DIHED = 18.0517 1-4 NB = 10.6509 1-4 EEL = 16.3221 VDWAALS = 2066.9503 EELEC = -16368.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.9952 VIRIAL = 1576.5733 VOLUME = 45803.7586 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.73805 0.00000 wrapping first mol.: 0.00000 -35.73805 0.00000 NSTEP = 277000 TIME(PS) = 2554.000 TEMP(K) = 295.70 PRESS = -341.6 Etot = -11632.9399 EKtot = 2665.3987 EPtot = -14298.3385 BOND = 8.9160 ANGLE = 16.2406 DIHED = 17.5008 1-4 NB = 12.2071 1-4 EEL = 16.8207 VDWAALS = 2054.5515 EELEC = -16424.5753 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.5268 VIRIAL = 1659.1701 VOLUME = 45645.6441 Density = 0.9893 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.75447 0.00000 wrapping first mol.: 0.00000 -35.75447 0.00000 NSTEP = 278000 TIME(PS) = 2556.000 TEMP(K) = 292.98 PRESS = -117.8 Etot = -11620.4032 EKtot = 2640.9370 EPtot = -14261.3403 BOND = 4.9536 ANGLE = 21.5604 DIHED = 17.4552 1-4 NB = 10.7462 1-4 EEL = 15.4648 VDWAALS = 2103.3897 EELEC = -16434.9102 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1274.3868 VIRIAL = 1390.6573 VOLUME = 45708.1067 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79309 0.00000 wrapping first mol.: 0.00000 -35.79309 0.00000 NSTEP = 279000 TIME(PS) = 2558.000 TEMP(K) = 297.47 PRESS = 104.6 Etot = -11600.8777 EKtot = 2681.4067 EPtot = -14282.2844 BOND = 5.8273 ANGLE = 16.2701 DIHED = 18.1659 1-4 NB = 12.8681 1-4 EEL = 16.3413 VDWAALS = 2148.8569 EELEC = -16500.6140 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.6912 VIRIAL = 1246.1453 VOLUME = 45855.9360 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.85464 0.00000 wrapping first mol.: 0.00000 -35.85464 0.00000 NSTEP = 280000 TIME(PS) = 2560.000 TEMP(K) = 308.00 PRESS = 23.8 Etot = -11458.7503 EKtot = 2776.2563 EPtot = -14235.0066 BOND = 4.1186 ANGLE = 16.8240 DIHED = 19.0002 1-4 NB = 10.3886 1-4 EEL = 16.5229 VDWAALS = 2124.3889 EELEC = -16426.2500 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.3063 VIRIAL = 1361.6173 VOLUME = 46093.0531 Density = 0.9797 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.86020 0.00000 wrapping first mol.: 0.00000 -35.86020 0.00000 NSTEP = 281000 TIME(PS) = 2562.000 TEMP(K) = 302.28 PRESS = -40.9 Etot = -11554.7584 EKtot = 2724.7305 EPtot = -14279.4889 BOND = 5.3486 ANGLE = 21.0525 DIHED = 18.2766 1-4 NB = 13.2156 1-4 EEL = 15.7880 VDWAALS = 2129.6876 EELEC = -16482.8579 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.7139 VIRIAL = 1385.4213 VOLUME = 46114.6525 Density = 0.9793 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.84332 0.00000 wrapping first mol.: 0.00000 -35.84332 0.00000 NSTEP = 282000 TIME(PS) = 2564.000 TEMP(K) = 298.00 PRESS = 90.1 Etot = -11599.6790 EKtot = 2686.1858 EPtot = -14285.8648 BOND = 1.9441 ANGLE = 13.6768 DIHED = 18.0309 1-4 NB = 12.6530 1-4 EEL = 17.1366 VDWAALS = 2172.5552 EELEC = -16521.8613 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.3112 VIRIAL = 1241.7669 VOLUME = 46049.2833 Density = 0.9806 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.88170 0.00000 wrapping first mol.: 0.00000 -35.88170 0.00000 NSTEP = 283000 TIME(PS) = 2566.000 TEMP(K) = 293.51 PRESS = -188.1 Etot = -11710.1258 EKtot = 2645.6450 EPtot = -14355.7708 BOND = 9.5073 ANGLE = 13.0850 DIHED = 18.2559 1-4 NB = 10.5365 1-4 EEL = 17.4281 VDWAALS = 2155.1431 EELEC = -16579.7267 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.7272 VIRIAL = 1496.3977 VOLUME = 46197.9314 Density = 0.9775 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.85690 0.00000 wrapping first mol.: 0.00000 -35.85690 0.00000 NSTEP = 284000 TIME(PS) = 2568.000 TEMP(K) = 298.99 PRESS = -137.6 Etot = -11534.0569 EKtot = 2695.0723 EPtot = -14229.1292 BOND = 4.8149 ANGLE = 15.1664 DIHED = 16.7878 1-4 NB = 9.4205 1-4 EEL = 15.7373 VDWAALS = 2095.2824 EELEC = -16386.3385 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.5570 VIRIAL = 1445.4816 VOLUME = 46102.1051 Density = 0.9795 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.84917 0.00000 wrapping first mol.: 0.00000 -35.84917 0.00000 NSTEP = 285000 TIME(PS) = 2570.000 TEMP(K) = 297.04 PRESS = -215.5 Etot = -11483.6605 EKtot = 2677.4661 EPtot = -14161.1266 BOND = 5.8322 ANGLE = 13.9806 DIHED = 18.2427 1-4 NB = 12.4242 1-4 EEL = 17.6228 VDWAALS = 2053.9153 EELEC = -16283.1444 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.8342 VIRIAL = 1554.2226 VOLUME = 46072.4744 Density = 0.9801 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80317 0.00000 wrapping first mol.: 0.00000 -35.80317 0.00000 NSTEP = 286000 TIME(PS) = 2572.000 TEMP(K) = 301.34 PRESS = -45.4 Etot = -11645.7580 EKtot = 2716.2163 EPtot = -14361.9743 BOND = 5.2624 ANGLE = 14.6568 DIHED = 17.7714 1-4 NB = 10.8672 1-4 EEL = 15.8548 VDWAALS = 2160.7741 EELEC = -16587.1610 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.6379 VIRIAL = 1394.5784 VOLUME = 45894.9943 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.76867 0.00000 wrapping first mol.: 0.00000 -35.76867 0.00000 NSTEP = 287000 TIME(PS) = 2574.000 TEMP(K) = 293.72 PRESS = 237.5 Etot = -11585.0891 EKtot = 2647.5188 EPtot = -14232.6079 BOND = 5.6665 ANGLE = 15.8066 DIHED = 17.5847 1-4 NB = 11.8857 1-4 EEL = 16.0430 VDWAALS = 2135.5509 EELEC = -16435.1452 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.1828 VIRIAL = 1093.5524 VOLUME = 45761.8607 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80147 0.00000 wrapping first mol.: 0.00000 -35.80147 0.00000 NSTEP = 288000 TIME(PS) = 2576.000 TEMP(K) = 299.19 PRESS = 104.2 Etot = -11540.7921 EKtot = 2696.9045 EPtot = -14237.6966 BOND = 2.0864 ANGLE = 13.9338 DIHED = 17.2307 1-4 NB = 11.0361 1-4 EEL = 16.3622 VDWAALS = 2139.1139 EELEC = -16437.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.2395 VIRIAL = 1236.0398 VOLUME = 45888.1642 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79661 0.00000 wrapping first mol.: 0.00000 -35.79661 0.00000 NSTEP = 289000 TIME(PS) = 2578.000 TEMP(K) = 301.69 PRESS = -410.2 Etot = -11541.7070 EKtot = 2719.4138 EPtot = -14261.1208 BOND = 6.4421 ANGLE = 14.5976 DIHED = 20.0685 1-4 NB = 13.8198 1-4 EEL = 17.7801 VDWAALS = 2044.4132 EELEC = -16378.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.2089 VIRIAL = 1727.5160 VOLUME = 45870.5255 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.76201 0.00000 wrapping first mol.: 0.00000 -35.76201 0.00000 NSTEP = 290000 TIME(PS) = 2580.000 TEMP(K) = 301.43 PRESS = 213.1 Etot = -11595.0332 EKtot = 2717.0825 EPtot = -14312.1157 BOND = 6.1254 ANGLE = 21.2134 DIHED = 18.9848 1-4 NB = 11.0341 1-4 EEL = 17.5520 VDWAALS = 2182.6012 EELEC = -16569.6266 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.2914 VIRIAL = 1144.8075 VOLUME = 45736.3718 Density = 0.9874 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.73506 0.00000 wrapping first mol.: 0.00000 -35.73506 0.00000 NSTEP = 291000 TIME(PS) = 2582.000 TEMP(K) = 294.78 PRESS = 31.1 Etot = -11595.9839 EKtot = 2657.1304 EPtot = -14253.1143 BOND = 3.2681 ANGLE = 16.6316 DIHED = 18.3111 1-4 NB = 11.3866 1-4 EEL = 17.5410 VDWAALS = 2102.0832 EELEC = -16422.3359 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.3951 VIRIAL = 1278.7219 VOLUME = 45633.4248 Density = 0.9896 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78978 0.00000 wrapping first mol.: 0.00000 -35.78978 0.00000 NSTEP = 292000 TIME(PS) = 2584.000 TEMP(K) = 295.01 PRESS = -50.2 Etot = -11671.3171 EKtot = 2659.2061 EPtot = -14330.5231 BOND = 2.7885 ANGLE = 17.3514 DIHED = 18.5822 1-4 NB = 12.3473 1-4 EEL = 16.9893 VDWAALS = 2142.7041 EELEC = -16541.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.7299 VIRIAL = 1390.4168 VOLUME = 45843.5278 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79916 0.00000 wrapping first mol.: 0.00000 -35.79916 0.00000 NSTEP = 293000 TIME(PS) = 2586.000 TEMP(K) = 300.89 PRESS = 37.6 Etot = -11716.4259 EKtot = 2712.1899 EPtot = -14428.6159 BOND = 4.5922 ANGLE = 16.3754 DIHED = 17.9668 1-4 NB = 12.1482 1-4 EEL = 17.2107 VDWAALS = 2174.0334 EELEC = -16670.9425 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.1976 VIRIAL = 1345.9787 VOLUME = 45879.4238 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78834 0.00000 wrapping first mol.: 0.00000 -35.78834 0.00000 NSTEP = 294000 TIME(PS) = 2588.000 TEMP(K) = 295.33 PRESS = 340.6 Etot = -11687.6945 EKtot = 2662.0618 EPtot = -14349.7562 BOND = 4.5352 ANGLE = 15.4031 DIHED = 18.0504 1-4 NB = 10.7265 1-4 EEL = 17.3836 VDWAALS = 2216.2618 EELEC = -16632.1168 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.6581 VIRIAL = 985.6009 VOLUME = 45837.2181 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.84653 0.00000 wrapping first mol.: 0.00000 -35.84653 0.00000 NSTEP = 295000 TIME(PS) = 2590.000 TEMP(K) = 301.17 PRESS = -238.7 Etot = -11507.7235 EKtot = 2714.6770 EPtot = -14222.4005 BOND = 2.7512 ANGLE = 16.3057 DIHED = 17.5352 1-4 NB = 12.6626 1-4 EEL = 15.5707 VDWAALS = 2069.8521 EELEC = -16357.0780 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.9738 VIRIAL = 1559.4042 VOLUME = 46062.3311 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.84195 0.00000 wrapping first mol.: 0.00000 -35.84195 0.00000 NSTEP = 296000 TIME(PS) = 2592.000 TEMP(K) = 294.79 PRESS = 372.3 Etot = -11574.7573 EKtot = 2657.2068 EPtot = -14231.9641 BOND = 4.0965 ANGLE = 15.5740 DIHED = 17.2813 1-4 NB = 13.0974 1-4 EEL = 16.5825 VDWAALS = 2199.6362 EELEC = -16498.2320 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.7517 VIRIAL = 966.6624 VOLUME = 46043.4288 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.87727 0.00000 wrapping first mol.: 0.00000 -35.87727 0.00000 NSTEP = 297000 TIME(PS) = 2594.000 TEMP(K) = 298.48 PRESS = 88.8 Etot = -11585.8381 EKtot = 2690.4360 EPtot = -14276.2741 BOND = 2.8754 ANGLE = 14.3413 DIHED = 17.6941 1-4 NB = 13.2309 1-4 EEL = 16.8009 VDWAALS = 2138.7375 EELEC = -16479.9541 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.4559 VIRIAL = 1287.8814 VOLUME = 46180.2579 Density = 0.9779 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.85030 0.00000 wrapping first mol.: 0.00000 -35.85030 0.00000 NSTEP = 298000 TIME(PS) = 2596.000 TEMP(K) = 306.50 PRESS = 306.4 Etot = -11448.4538 EKtot = 2762.8040 EPtot = -14211.2578 BOND = 9.6215 ANGLE = 11.6860 DIHED = 17.3630 1-4 NB = 11.0245 1-4 EEL = 16.8286 VDWAALS = 2180.8300 EELEC = -16458.6112 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.6670 VIRIAL = 1060.8443 VOLUME = 46075.7407 Density = 0.9801 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.86597 0.00000 wrapping first mol.: 0.00000 -35.86597 0.00000 NSTEP = 299000 TIME(PS) = 2598.000 TEMP(K) = 300.59 PRESS = -106.5 Etot = -11579.2263 EKtot = 2709.4507 EPtot = -14288.6770 BOND = 3.1304 ANGLE = 13.4915 DIHED = 18.2282 1-4 NB = 11.3291 1-4 EEL = 17.5453 VDWAALS = 2113.9444 EELEC = -16466.3459 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.2588 VIRIAL = 1484.3871 VOLUME = 46137.0638 Density = 0.9788 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.83399 0.00000 wrapping first mol.: 0.00000 -35.83399 0.00000 NSTEP = 300000 TIME(PS) = 2600.000 TEMP(K) = 304.50 PRESS = 110.5 Etot = -11483.5218 EKtot = 2744.7219 EPtot = -14228.2437 BOND = 2.4462 ANGLE = 17.6583 DIHED = 16.7314 1-4 NB = 14.0544 1-4 EEL = 18.8014 VDWAALS = 2119.8705 EELEC = -16417.8059 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.9760 VIRIAL = 1281.1893 VOLUME = 46013.2949 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79445 0.00000 wrapping first mol.: 0.00000 -35.79445 0.00000 NSTEP = 301000 TIME(PS) = 2602.000 TEMP(K) = 298.01 PRESS = -9.3 Etot = -11646.3968 EKtot = 2686.2041 EPtot = -14332.6009 BOND = 3.3321 ANGLE = 19.4470 DIHED = 17.4688 1-4 NB = 11.9480 1-4 EEL = 18.9064 VDWAALS = 2155.8523 EELEC = -16559.5556 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1317.9185 VIRIAL = 1327.1559 VOLUME = 45861.4083 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.76920 0.00000 wrapping first mol.: 0.00000 -35.76920 0.00000 NSTEP = 302000 TIME(PS) = 2604.000 TEMP(K) = 305.56 PRESS = 113.3 Etot = -11506.3661 EKtot = 2754.2705 EPtot = -14260.6366 BOND = 6.8618 ANGLE = 18.9678 DIHED = 18.7835 1-4 NB = 11.3883 1-4 EEL = 17.3727 VDWAALS = 2130.4661 EELEC = -16464.4767 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1404.6842 VIRIAL = 1292.7056 VOLUME = 45764.1725 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78508 0.00000 wrapping first mol.: 0.00000 -35.78508 0.00000 NSTEP = 303000 TIME(PS) = 2606.000 TEMP(K) = 300.87 PRESS = 324.5 Etot = -11502.2572 EKtot = 2712.0173 EPtot = -14214.2745 BOND = 3.0932 ANGLE = 14.9058 DIHED = 18.8451 1-4 NB = 11.9927 1-4 EEL = 16.5996 VDWAALS = 2140.7019 EELEC = -16420.4128 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.7641 VIRIAL = 1058.6710 VOLUME = 45824.7092 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.82118 0.00000 wrapping first mol.: 0.00000 -35.82118 0.00000 NSTEP = 304000 TIME(PS) = 2608.000 TEMP(K) = 302.47 PRESS = 123.3 Etot = -11462.2944 EKtot = 2726.3979 EPtot = -14188.6924 BOND = 3.3770 ANGLE = 16.5514 DIHED = 17.7945 1-4 NB = 12.3267 1-4 EEL = 15.1659 VDWAALS = 2118.5075 EELEC = -16372.4154 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.9742 VIRIAL = 1236.5672 VOLUME = 45963.9456 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.82784 0.00000 wrapping first mol.: 0.00000 -35.82784 0.00000 NSTEP = 305000 TIME(PS) = 2610.000 TEMP(K) = 294.84 PRESS = -292.2 Etot = -11600.5302 EKtot = 2657.6604 EPtot = -14258.1906 BOND = 4.8502 ANGLE = 12.7354 DIHED = 18.6980 1-4 NB = 12.0891 1-4 EEL = 16.7730 VDWAALS = 2052.5261 EELEC = -16375.8624 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.4111 VIRIAL = 1610.6102 VOLUME = 45990.4543 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80894 0.00000 wrapping first mol.: 0.00000 -35.80894 0.00000 NSTEP = 306000 TIME(PS) = 2612.000 TEMP(K) = 300.39 PRESS = 258.4 Etot = -11580.5428 EKtot = 2707.7146 EPtot = -14288.2574 BOND = 5.2345 ANGLE = 14.6718 DIHED = 17.5898 1-4 NB = 11.4663 1-4 EEL = 16.1652 VDWAALS = 2168.8501 EELEC = -16522.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.7850 VIRIAL = 1086.5814 VOLUME = 45916.5816 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.82853 0.00000 wrapping first mol.: 0.00000 -35.82853 0.00000 NSTEP = 307000 TIME(PS) = 2614.000 TEMP(K) = 300.90 PRESS = -96.7 Etot = -11613.4934 EKtot = 2712.2776 EPtot = -14325.7710 BOND = 3.4964 ANGLE = 17.9647 DIHED = 17.2893 1-4 NB = 11.8049 1-4 EEL = 16.3370 VDWAALS = 2123.4065 EELEC = -16516.0698 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.0352 VIRIAL = 1464.0200 VOLUME = 45992.6977 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.81213 0.00000 wrapping first mol.: 0.00000 -35.81213 0.00000 NSTEP = 308000 TIME(PS) = 2616.000 TEMP(K) = 304.93 PRESS = 401.5 Etot = -11582.6691 EKtot = 2748.5713 EPtot = -14331.2404 BOND = 7.1614 ANGLE = 16.8649 DIHED = 18.0941 1-4 NB = 13.6705 1-4 EEL = 18.1192 VDWAALS = 2241.1852 EELEC = -16646.3356 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.6948 VIRIAL = 984.5924 VOLUME = 45928.5629 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.81130 0.00000 wrapping first mol.: 0.00000 -35.81130 0.00000 NSTEP = 309000 TIME(PS) = 2618.000 TEMP(K) = 296.20 PRESS = -18.2 Etot = -11632.9451 EKtot = 2669.9448 EPtot = -14302.8900 BOND = 4.0750 ANGLE = 17.3080 DIHED = 17.0785 1-4 NB = 11.7413 1-4 EEL = 17.7027 VDWAALS = 2124.2952 EELEC = -16495.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.8547 VIRIAL = 1366.9309 VOLUME = 45926.2264 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79252 0.00000 wrapping first mol.: 0.00000 -35.79252 0.00000 NSTEP = 310000 TIME(PS) = 2620.000 TEMP(K) = 297.00 PRESS = 33.6 Etot = -11595.7311 EKtot = 2677.1199 EPtot = -14272.8510 BOND = 5.0425 ANGLE = 15.5818 DIHED = 18.4137 1-4 NB = 11.2465 1-4 EEL = 18.6439 VDWAALS = 2123.3006 EELEC = -16465.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.1426 VIRIAL = 1303.8297 VOLUME = 45853.8789 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.76813 0.00000 wrapping first mol.: 0.00000 -35.76813 0.00000 NSTEP = 311000 TIME(PS) = 2622.000 TEMP(K) = 300.48 PRESS = -60.9 Etot = -11539.2881 EKtot = 2708.5420 EPtot = -14247.8301 BOND = 5.4847 ANGLE = 14.2053 DIHED = 17.5237 1-4 NB = 10.2396 1-4 EEL = 17.1777 VDWAALS = 2092.6273 EELEC = -16405.0883 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.2341 VIRIAL = 1410.3668 VOLUME = 45760.3956 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.82222 0.00000 wrapping first mol.: 0.00000 -35.82222 0.00000 NSTEP = 312000 TIME(PS) = 2624.000 TEMP(K) = 299.34 PRESS = 250.2 Etot = -11548.7225 EKtot = 2698.2166 EPtot = -14246.9391 BOND = 3.5611 ANGLE = 17.8956 DIHED = 18.0337 1-4 NB = 13.0984 1-4 EEL = 15.7270 VDWAALS = 2147.2413 EELEC = -16462.4962 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.6480 VIRIAL = 1113.3070 VOLUME = 45967.6949 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79166 0.00000 wrapping first mol.: 0.00000 -35.79166 0.00000 NSTEP = 313000 TIME(PS) = 2626.000 TEMP(K) = 299.94 PRESS = 21.9 Etot = -11616.5069 EKtot = 2703.6125 EPtot = -14320.1194 BOND = 5.3947 ANGLE = 16.2496 DIHED = 17.9917 1-4 NB = 11.5787 1-4 EEL = 15.4979 VDWAALS = 2147.2139 EELEC = -16534.0460 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.4437 VIRIAL = 1327.7350 VOLUME = 45850.5941 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79713 0.00000 wrapping first mol.: 0.00000 -35.79713 0.00000 NSTEP = 314000 TIME(PS) = 2628.000 TEMP(K) = 303.64 PRESS = -371.9 Etot = -11552.0581 EKtot = 2736.9443 EPtot = -14289.0025 BOND = 5.1718 ANGLE = 13.8635 DIHED = 18.1380 1-4 NB = 10.8387 1-4 EEL = 16.4514 VDWAALS = 2058.1889 EELEC = -16411.6548 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.7953 VIRIAL = 1684.1546 VOLUME = 45872.4575 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80497 0.00000 wrapping first mol.: 0.00000 -35.80497 0.00000 NSTEP = 315000 TIME(PS) = 2630.000 TEMP(K) = 304.03 PRESS = -107.8 Etot = -11531.2040 EKtot = 2740.5186 EPtot = -14271.7226 BOND = 4.0179 ANGLE = 13.2979 DIHED = 17.6638 1-4 NB = 13.1518 1-4 EEL = 17.4191 VDWAALS = 2109.0517 EELEC = -16446.3247 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.4825 VIRIAL = 1416.3646 VOLUME = 45902.0405 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.84860 0.00000 wrapping first mol.: 0.00000 -35.84860 0.00000 NSTEP = 316000 TIME(PS) = 2632.000 TEMP(K) = 304.09 PRESS = 13.2 Etot = -11500.7202 EKtot = 2741.0723 EPtot = -14241.7924 BOND = 3.9860 ANGLE = 20.6892 DIHED = 17.3703 1-4 NB = 10.7149 1-4 EEL = 17.4322 VDWAALS = 2135.0227 EELEC = -16447.0078 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.9777 VIRIAL = 1341.8565 VOLUME = 46069.8194 Density = 0.9802 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.83519 0.00000 wrapping first mol.: 0.00000 -35.83519 0.00000 NSTEP = 317000 TIME(PS) = 2634.000 TEMP(K) = 307.51 PRESS = 256.9 Etot = -11549.8266 EKtot = 2771.8481 EPtot = -14321.6747 BOND = 8.9777 ANGLE = 16.0684 DIHED = 18.6275 1-4 NB = 15.2023 1-4 EEL = 17.3049 VDWAALS = 2188.5774 EELEC = -16586.4329 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1423.2050 VIRIAL = 1167.9887 VOLUME = 46017.6088 Density = 0.9813 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.82001 0.00000 wrapping first mol.: 0.00000 -35.82001 0.00000 NSTEP = 318000 TIME(PS) = 2636.000 TEMP(K) = 302.24 PRESS = -55.8 Etot = -11579.4673 EKtot = 2724.3374 EPtot = -14303.8047 BOND = 3.7478 ANGLE = 14.7168 DIHED = 18.2069 1-4 NB = 12.0944 1-4 EEL = 17.9419 VDWAALS = 2134.5090 EELEC = -16505.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.6525 VIRIAL = 1392.0659 VOLUME = 45959.8067 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.75026 0.00000 wrapping first mol.: 0.00000 -35.75026 0.00000 NSTEP = 319000 TIME(PS) = 2638.000 TEMP(K) = 302.05 PRESS = -286.9 Etot = -11670.6664 EKtot = 2722.6309 EPtot = -14393.2972 BOND = 6.1828 ANGLE = 18.0048 DIHED = 18.1774 1-4 NB = 11.3591 1-4 EEL = 17.5238 VDWAALS = 2093.2860 EELEC = -16557.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.0453 VIRIAL = 1650.1265 VOLUME = 45692.3019 Density = 0.9883 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.77483 0.00000 wrapping first mol.: 0.00000 -35.77483 0.00000 NSTEP = 320000 TIME(PS) = 2640.000 TEMP(K) = 299.93 PRESS = -515.4 Etot = -11589.6329 EKtot = 2703.5518 EPtot = -14293.1847 BOND = 4.1095 ANGLE = 15.6812 DIHED = 17.6586 1-4 NB = 11.3010 1-4 EEL = 16.9336 VDWAALS = 2003.9211 EELEC = -16362.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.4781 VIRIAL = 1875.0077 VOLUME = 45787.0701 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.75941 0.00000 wrapping first mol.: 0.00000 -35.75941 0.00000 NSTEP = 321000 TIME(PS) = 2642.000 TEMP(K) = 302.10 PRESS = 410.5 Etot = -11623.2572 EKtot = 2723.0769 EPtot = -14346.3341 BOND = 7.0578 ANGLE = 13.7876 DIHED = 17.4492 1-4 NB = 9.5606 1-4 EEL = 18.4223 VDWAALS = 2223.6802 EELEC = -16636.2918 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.5786 VIRIAL = 970.3160 VOLUME = 45725.9981 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.75865 0.00000 wrapping first mol.: 0.00000 -35.75865 0.00000 NSTEP = 322000 TIME(PS) = 2644.000 TEMP(K) = 301.32 PRESS = 85.3 Etot = -11476.4115 EKtot = 2716.0693 EPtot = -14192.4809 BOND = 7.3549 ANGLE = 14.0713 DIHED = 19.0196 1-4 NB = 10.3265 1-4 EEL = 16.3120 VDWAALS = 2097.6592 EELEC = -16357.2244 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.4982 VIRIAL = 1258.2821 VOLUME = 45723.7308 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.75666 0.00000 wrapping first mol.: 0.00000 -35.75666 0.00000 NSTEP = 323000 TIME(PS) = 2646.000 TEMP(K) = 303.95 PRESS = 219.8 Etot = -11638.3043 EKtot = 2739.7473 EPtot = -14378.0516 BOND = 6.1615 ANGLE = 13.8918 DIHED = 17.8639 1-4 NB = 12.4581 1-4 EEL = 16.5586 VDWAALS = 2166.4452 EELEC = -16611.4307 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1391.4058 VIRIAL = 1174.4748 VOLUME = 45715.8354 Density = 0.9878 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.86165 0.00000 wrapping first mol.: 0.00000 -35.86165 0.00000 NSTEP = 324000 TIME(PS) = 2648.000 TEMP(K) = 302.54 PRESS = 380.8 Etot = -11534.9269 EKtot = 2727.0322 EPtot = -14261.9591 BOND = 7.6262 ANGLE = 12.3280 DIHED = 17.9866 1-4 NB = 13.5103 1-4 EEL = 15.9082 VDWAALS = 2205.5865 EELEC = -16534.9050 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.6740 VIRIAL = 988.5084 VOLUME = 46119.3678 Density = 0.9792 ------------------------------------------------------------------------------ NSTEP = 325000 TIME(PS) = 2650.000 TEMP(K) = 298.90 PRESS = -303.5 Etot = -11502.2396 EKtot = 2694.2908 EPtot = -14196.5304 BOND = 4.5347 ANGLE = 14.8060 DIHED = 17.9661 1-4 NB = 12.0414 1-4 EEL = 16.4479 VDWAALS = 2024.2868 EELEC = -16286.6134 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.1716 VIRIAL = 1628.2041 VOLUME = 46084.0510 Density = 0.9799 ------------------------------------------------------------------------------ NSTEP = 326000 TIME(PS) = 2652.000 TEMP(K) = 297.15 PRESS = -485.9 Etot = -11622.1569 EKtot = 2678.4729 EPtot = -14300.6298 BOND = 3.6583 ANGLE = 17.5898 DIHED = 18.0826 1-4 NB = 12.2729 1-4 EEL = 16.1430 VDWAALS = 2037.8453 EELEC = -16406.2217 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.7144 VIRIAL = 1803.4459 VOLUME = 45818.9440 Density = 0.9856 ------------------------------------------------------------------------------ NSTEP = 327000 TIME(PS) = 2654.000 TEMP(K) = 299.55 PRESS = -233.6 Etot = -11650.1733 EKtot = 2700.0747 EPtot = -14350.2480 BOND = 5.3919 ANGLE = 18.9238 DIHED = 18.0780 1-4 NB = 12.8572 1-4 EEL = 17.0513 VDWAALS = 2094.0925 EELEC = -16516.6427 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.8896 VIRIAL = 1562.7705 VOLUME = 45778.5487 Density = 0.9864 ------------------------------------------------------------------------------ NSTEP = 328000 TIME(PS) = 2656.000 TEMP(K) = 305.71 PRESS = 801.2 Etot = -11454.2328 EKtot = 2755.6138 EPtot = -14209.8466 BOND = 4.2181 ANGLE = 11.7196 DIHED = 18.4068 1-4 NB = 11.6053 1-4 EEL = 16.4233 VDWAALS = 2268.5594 EELEC = -16540.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.5957 VIRIAL = 575.6216 VOLUME = 45781.0037 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.77703 0.00000 wrapping first mol.: 0.00000 -35.77703 0.00000 NSTEP = 329000 TIME(PS) = 2658.000 TEMP(K) = 303.10 PRESS = 101.4 Etot = -11538.4936 EKtot = 2732.0752 EPtot = -14270.5688 BOND = 5.3125 ANGLE = 10.5718 DIHED = 17.9210 1-4 NB = 12.2267 1-4 EEL = 15.5647 VDWAALS = 2114.8329 EELEC = -16446.9985 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.7495 VIRIAL = 1264.4559 VOLUME = 45794.2389 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.75862 0.00000 wrapping first mol.: 0.00000 -35.75862 0.00000 NSTEP = 330000 TIME(PS) = 2660.000 TEMP(K) = 294.04 PRESS = 155.5 Etot = -11604.6510 EKtot = 2650.4421 EPtot = -14255.0932 BOND = 8.3057 ANGLE = 18.7460 DIHED = 18.6754 1-4 NB = 9.8705 1-4 EEL = 15.9804 VDWAALS = 2124.6927 EELEC = -16451.3638 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.9426 VIRIAL = 1190.4292 VOLUME = 45723.4903 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.75076 0.00000 wrapping first mol.: 0.00000 -35.75076 0.00000 NSTEP = 331000 TIME(PS) = 2662.000 TEMP(K) = 301.09 PRESS = -81.5 Etot = -11555.5572 EKtot = 2714.0117 EPtot = -14269.5689 BOND = 2.5234 ANGLE = 12.0493 DIHED = 17.8884 1-4 NB = 13.6097 1-4 EEL = 16.9812 VDWAALS = 2104.4563 EELEC = -16437.0771 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.5100 VIRIAL = 1398.9172 VOLUME = 45693.8062 Density = 0.9883 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.81935 0.00000 wrapping first mol.: 0.00000 -35.81935 0.00000 NSTEP = 332000 TIME(PS) = 2664.000 TEMP(K) = 299.14 PRESS = -135.1 Etot = -11597.8596 EKtot = 2696.4011 EPtot = -14294.2607 BOND = 4.5812 ANGLE = 18.2116 DIHED = 18.6310 1-4 NB = 15.0723 1-4 EEL = 16.2560 VDWAALS = 2100.6056 EELEC = -16467.6184 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.0834 VIRIAL = 1479.1185 VOLUME = 45957.4426 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.83694 0.00000 wrapping first mol.: 0.00000 -35.83694 0.00000 NSTEP = 333000 TIME(PS) = 2666.000 TEMP(K) = 295.57 PRESS = -323.6 Etot = -11561.8251 EKtot = 2664.2825 EPtot = -14226.1076 BOND = 6.3632 ANGLE = 11.3865 DIHED = 18.3341 1-4 NB = 11.3308 1-4 EEL = 17.0584 VDWAALS = 2065.3048 EELEC = -16355.8853 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.2291 VIRIAL = 1644.7580 VOLUME = 46025.5453 Density = 0.9811 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78710 0.00000 wrapping first mol.: 0.00000 -35.78710 0.00000 NSTEP = 334000 TIME(PS) = 2668.000 TEMP(K) = 295.17 PRESS = -8.2 Etot = -11541.3821 EKtot = 2660.6514 EPtot = -14202.0334 BOND = 5.6153 ANGLE = 17.2889 DIHED = 17.5121 1-4 NB = 9.1693 1-4 EEL = 16.0563 VDWAALS = 2091.7792 EELEC = -16359.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1295.7234 VIRIAL = 1303.8526 VOLUME = 45833.1541 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.80219 -35.80219 0.00000 wrapping first mol.: -35.80219 -35.80219 0.00000 NSTEP = 335000 TIME(PS) = 2670.000 TEMP(K) = 302.89 PRESS = 334.4 Etot = -11513.9785 EKtot = 2730.1855 EPtot = -14244.1640 BOND = 8.9424 ANGLE = 15.9732 DIHED = 17.8285 1-4 NB = 9.9601 1-4 EEL = 17.2242 VDWAALS = 2150.7756 EELEC = -16464.8680 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.8923 VIRIAL = 1022.6013 VOLUME = 45890.4479 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.82353 0.00000 wrapping first mol.: 0.00000 -35.82353 0.00000 NSTEP = 336000 TIME(PS) = 2672.000 TEMP(K) = 300.69 PRESS = 11.5 Etot = -11554.7351 EKtot = 2710.3784 EPtot = -14265.1135 BOND = 4.4076 ANGLE = 15.6108 DIHED = 18.3327 1-4 NB = 12.5516 1-4 EEL = 17.5432 VDWAALS = 2150.0326 EELEC = -16483.5921 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1297.5572 VIRIAL = 1286.1663 VOLUME = 45973.2283 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.81037 -35.81037 0.00000 wrapping first mol.: -35.81037 -35.81037 0.00000 NSTEP = 337000 TIME(PS) = 2674.000 TEMP(K) = 307.56 PRESS = 52.3 Etot = -11498.3101 EKtot = 2772.3088 EPtot = -14270.6189 BOND = 4.8748 ANGLE = 15.5575 DIHED = 17.7032 1-4 NB = 11.9398 1-4 EEL = 17.5170 VDWAALS = 2114.0819 EELEC = -16452.2932 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.4319 VIRIAL = 1306.6006 VOLUME = 45922.4822 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.76291 0.00000 wrapping first mol.: 0.00000 -35.76291 0.00000 NSTEP = 338000 TIME(PS) = 2676.000 TEMP(K) = 298.06 PRESS = -166.5 Etot = -11550.3289 EKtot = 2686.7078 EPtot = -14237.0366 BOND = 2.2463 ANGLE = 15.0830 DIHED = 18.1758 1-4 NB = 11.4006 1-4 EEL = 16.7252 VDWAALS = 2071.3992 EELEC = -16372.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.8526 VIRIAL = 1488.2486 VOLUME = 45740.5855 Density = 0.9873 ------------------------------------------------------------------------------ NSTEP = 339000 TIME(PS) = 2678.000 TEMP(K) = 311.47 PRESS = -349.1 Etot = -11434.8582 EKtot = 2807.5586 EPtot = -14242.4168 BOND = 3.1293 ANGLE = 13.2223 DIHED = 18.1692 1-4 NB = 11.0754 1-4 EEL = 17.4953 VDWAALS = 2027.5294 EELEC = -16333.0377 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1389.7036 VIRIAL = 1733.9603 VOLUME = 45666.9230 Density = 0.9889 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78724 0.00000 wrapping first mol.: 0.00000 -35.78724 0.00000 NSTEP = 340000 TIME(PS) = 2680.000 TEMP(K) = 301.15 PRESS = 100.9 Etot = -11596.2027 EKtot = 2714.5117 EPtot = -14310.7144 BOND = 5.4391 ANGLE = 16.3726 DIHED = 17.7024 1-4 NB = 12.0229 1-4 EEL = 15.7836 VDWAALS = 2152.0885 EELEC = -16530.1235 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.1817 VIRIAL = 1260.2994 VOLUME = 45833.4724 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80925 0.00000 wrapping first mol.: 0.00000 -35.80925 0.00000 NSTEP = 341000 TIME(PS) = 2682.000 TEMP(K) = 299.52 PRESS = 50.8 Etot = -11611.7196 EKtot = 2699.8162 EPtot = -14311.5357 BOND = 6.0900 ANGLE = 15.8062 DIHED = 17.9477 1-4 NB = 10.8234 1-4 EEL = 16.1123 VDWAALS = 2160.4433 EELEC = -16538.7587 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.2242 VIRIAL = 1280.8439 VOLUME = 45918.2025 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.84895 0.00000 wrapping first mol.: 0.00000 -35.84895 0.00000 NSTEP = 342000 TIME(PS) = 2684.000 TEMP(K) = 299.18 PRESS = -167.2 Etot = -11656.9179 EKtot = 2696.8010 EPtot = -14353.7189 BOND = 8.0053 ANGLE = 14.8582 DIHED = 18.5327 1-4 NB = 12.1223 1-4 EEL = 15.4484 VDWAALS = 2131.6583 EELEC = -16554.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.5145 VIRIAL = 1495.8536 VOLUME = 46071.5290 Density = 0.9802 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.84244 0.00000 wrapping first mol.: 0.00000 -35.84244 0.00000 NSTEP = 343000 TIME(PS) = 2686.000 TEMP(K) = 291.21 PRESS = -498.0 Etot = -11647.6038 EKtot = 2624.9741 EPtot = -14272.5779 BOND = 4.1835 ANGLE = 14.5911 DIHED = 18.9010 1-4 NB = 11.3743 1-4 EEL = 17.5223 VDWAALS = 2054.4748 EELEC = -16393.6250 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1290.2960 VIRIAL = 1785.3829 VOLUME = 46047.0954 Density = 0.9807 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79776 0.00000 wrapping first mol.: 0.00000 -35.79776 0.00000 NSTEP = 344000 TIME(PS) = 2688.000 TEMP(K) = 307.90 PRESS = -93.1 Etot = -11519.6013 EKtot = 2775.3938 EPtot = -14294.9951 BOND = 7.2865 ANGLE = 16.6950 DIHED = 18.1578 1-4 NB = 10.6003 1-4 EEL = 17.1667 VDWAALS = 2116.6609 EELEC = -16481.5624 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.8380 VIRIAL = 1414.0889 VOLUME = 45874.2820 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.81504 0.00000 wrapping first mol.: 0.00000 -35.81504 0.00000 NSTEP = 345000 TIME(PS) = 2690.000 TEMP(K) = 300.78 PRESS = 173.7 Etot = -11510.7031 EKtot = 2711.2231 EPtot = -14221.9263 BOND = 7.0766 ANGLE = 15.4757 DIHED = 17.2534 1-4 NB = 9.6880 1-4 EEL = 16.1125 VDWAALS = 2123.6631 EELEC = -16411.1954 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.2753 VIRIAL = 1182.9343 VOLUME = 45940.2226 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.81874 -35.81874 0.00000 wrapping first mol.: -35.81874 -35.81874 0.00000 NSTEP = 346000 TIME(PS) = 2692.000 TEMP(K) = 298.15 PRESS = 82.3 Etot = -11589.6688 EKtot = 2687.5210 EPtot = -14277.1898 BOND = 7.6861 ANGLE = 15.3895 DIHED = 17.7122 1-4 NB = 12.2919 1-4 EEL = 16.3348 VDWAALS = 2146.0185 EELEC = -16492.6228 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.7280 VIRIAL = 1251.1105 VOLUME = 45954.6355 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.87850 0.00000 wrapping first mol.: 0.00000 -35.87850 0.00000 NSTEP = 347000 TIME(PS) = 2694.000 TEMP(K) = 300.64 PRESS = -155.4 Etot = -11539.3037 EKtot = 2709.9150 EPtot = -14249.2187 BOND = 6.2437 ANGLE = 14.0378 DIHED = 18.1334 1-4 NB = 14.2981 1-4 EEL = 16.4988 VDWAALS = 2092.9819 EELEC = -16411.4124 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.8050 VIRIAL = 1512.7749 VOLUME = 46185.5275 Density = 0.9777 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.83705 0.00000 wrapping first mol.: 0.00000 -35.83705 0.00000 NSTEP = 348000 TIME(PS) = 2696.000 TEMP(K) = 293.86 PRESS = -344.9 Etot = -11632.9728 EKtot = 2648.7949 EPtot = -14281.7677 BOND = 8.7257 ANGLE = 14.6451 DIHED = 18.5310 1-4 NB = 11.2729 1-4 EEL = 14.9678 VDWAALS = 2076.3339 EELEC = -16426.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.0822 VIRIAL = 1647.8304 VOLUME = 46026.0280 Density = 0.9811 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.83905 0.00000 wrapping first mol.: 0.00000 -35.83905 0.00000 NSTEP = 349000 TIME(PS) = 2698.000 TEMP(K) = 295.42 PRESS = 29.6 Etot = -11704.7669 EKtot = 2662.8660 EPtot = -14367.6328 BOND = 4.8334 ANGLE = 17.8724 DIHED = 17.3385 1-4 NB = 11.2345 1-4 EEL = 17.0422 VDWAALS = 2176.4735 EELEC = -16612.4274 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.6489 VIRIAL = 1279.2022 VOLUME = 46032.9612 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80274 0.00000 wrapping first mol.: 0.00000 -35.80274 0.00000 NSTEP = 350000 TIME(PS) = 2700.000 TEMP(K) = 292.45 PRESS = -329.7 Etot = -11688.5956 EKtot = 2636.0815 EPtot = -14324.6772 BOND = 3.1282 ANGLE = 11.0656 DIHED = 18.3079 1-4 NB = 12.3779 1-4 EEL = 17.3586 VDWAALS = 2089.1108 EELEC = -16476.0262 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.9595 VIRIAL = 1630.7019 VOLUME = 45893.9094 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.76228 0.00000 wrapping first mol.: 0.00000 -35.76228 0.00000 NSTEP = 351000 TIME(PS) = 2702.000 TEMP(K) = 300.37 PRESS = 10.1 Etot = -11573.2609 EKtot = 2707.4700 EPtot = -14280.7309 BOND = 7.5511 ANGLE = 19.9361 DIHED = 16.5674 1-4 NB = 11.2152 1-4 EEL = 17.3681 VDWAALS = 2118.1909 EELEC = -16471.5596 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.8344 VIRIAL = 1327.8203 VOLUME = 45737.8204 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78024 0.00000 wrapping first mol.: 0.00000 -35.78024 0.00000 NSTEP = 352000 TIME(PS) = 2704.000 TEMP(K) = 307.93 PRESS = 246.3 Etot = -11551.2964 EKtot = 2775.6860 EPtot = -14326.9825 BOND = 3.2380 ANGLE = 18.5381 DIHED = 18.4317 1-4 NB = 12.0551 1-4 EEL = 18.1269 VDWAALS = 2205.7425 EELEC = -16603.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.5115 VIRIAL = 1133.8791 VOLUME = 45806.2681 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.82846 0.00000 wrapping first mol.: 0.00000 -35.82846 0.00000 NSTEP = 353000 TIME(PS) = 2706.000 TEMP(K) = 293.16 PRESS = 217.4 Etot = -11611.2086 EKtot = 2642.5154 EPtot = -14253.7240 BOND = 3.8838 ANGLE = 15.9218 DIHED = 17.2662 1-4 NB = 11.0424 1-4 EEL = 17.2747 VDWAALS = 2142.9416 EELEC = -16462.0544 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.5251 VIRIAL = 1127.6182 VOLUME = 45991.7672 Density = 0.9819 ------------------------------------------------------------------------------ NSTEP = 354000 TIME(PS) = 2708.000 TEMP(K) = 291.26 PRESS = 1.2 Etot = -11715.8391 EKtot = 2625.4041 EPtot = -14341.2431 BOND = 3.8251 ANGLE = 14.4453 DIHED = 17.4596 1-4 NB = 12.7045 1-4 EEL = 18.1326 VDWAALS = 2181.7030 EELEC = -16589.5133 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1301.5063 VIRIAL = 1300.3070 VOLUME = 46073.1814 Density = 0.9801 ------------------------------------------------------------------------------ NSTEP = 355000 TIME(PS) = 2710.000 TEMP(K) = 304.33 PRESS = -640.6 Etot = -11472.3114 EKtot = 2743.2153 EPtot = -14215.5267 BOND = 5.7353 ANGLE = 16.0846 DIHED = 18.9051 1-4 NB = 10.5723 1-4 EEL = 17.2069 VDWAALS = 1977.2432 EELEC = -16261.2741 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.7357 VIRIAL = 2000.3263 VOLUME = 46023.3707 Density = 0.9812 ------------------------------------------------------------------------------ NSTEP = 356000 TIME(PS) = 2712.000 TEMP(K) = 295.33 PRESS = 110.4 Etot = -11664.2998 EKtot = 2662.1123 EPtot = -14326.4121 BOND = 7.3238 ANGLE = 13.4311 DIHED = 18.5124 1-4 NB = 10.6984 1-4 EEL = 16.6487 VDWAALS = 2179.5866 EELEC = -16572.6131 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.5987 VIRIAL = 1199.2597 VOLUME = 45873.8015 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.77883 0.00000 wrapping first mol.: 0.00000 -35.77883 0.00000 NSTEP = 357000 TIME(PS) = 2714.000 TEMP(K) = 303.36 PRESS = -127.3 Etot = -11568.3566 EKtot = 2734.4824 EPtot = -14302.8390 BOND = 3.5622 ANGLE = 13.0407 DIHED = 17.0187 1-4 NB = 11.6947 1-4 EEL = 17.3723 VDWAALS = 2109.3717 EELEC = -16474.8992 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.1670 VIRIAL = 1461.0741 VOLUME = 45801.6117 Density = 0.9859 ------------------------------------------------------------------------------ NSTEP = 358000 TIME(PS) = 2716.000 TEMP(K) = 296.71 PRESS = -389.9 Etot = -11541.2254 EKtot = 2674.5198 EPtot = -14215.7452 BOND = 7.5098 ANGLE = 13.2518 DIHED = 18.6158 1-4 NB = 13.1602 1-4 EEL = 16.0795 VDWAALS = 2025.4360 EELEC = -16309.7983 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.8392 VIRIAL = 1696.1918 VOLUME = 45898.0893 Density = 0.9839 ------------------------------------------------------------------------------ NSTEP = 359000 TIME(PS) = 2718.000 TEMP(K) = 298.73 PRESS = -148.5 Etot = -11619.5709 EKtot = 2692.7485 EPtot = -14312.3194 BOND = 2.5287 ANGLE = 17.6769 DIHED = 17.8424 1-4 NB = 12.4657 1-4 EEL = 16.1153 VDWAALS = 2102.4224 EELEC = -16481.3708 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.4387 VIRIAL = 1510.4889 VOLUME = 45862.1175 Density = 0.9846 ------------------------------------------------------------------------------ NSTEP = 360000 TIME(PS) = 2720.000 TEMP(K) = 302.92 PRESS = -11.1 Etot = -11475.2371 EKtot = 2730.4580 EPtot = -14205.6951 BOND = 3.2296 ANGLE = 12.0970 DIHED = 18.6813 1-4 NB = 14.1912 1-4 EEL = 15.6101 VDWAALS = 2087.9522 EELEC = -16357.4565 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.1162 VIRIAL = 1372.0981 VOLUME = 45863.0554 Density = 0.9846 ------------------------------------------------------------------------------ NSTEP = 361000 TIME(PS) = 2722.000 TEMP(K) = 298.55 PRESS = -0.2 Etot = -11634.7152 EKtot = 2691.0779 EPtot = -14325.7931 BOND = 4.2576 ANGLE = 16.2647 DIHED = 17.3233 1-4 NB = 10.9853 1-4 EEL = 15.9722 VDWAALS = 2156.6449 EELEC = -16547.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.3601 VIRIAL = 1305.5166 VOLUME = 45865.3458 Density = 0.9846 ------------------------------------------------------------------------------ NSTEP = 362000 TIME(PS) = 2724.000 TEMP(K) = 296.86 PRESS = -830.1 Etot = -11684.7369 EKtot = 2675.9060 EPtot = -14360.6430 BOND = 4.1062 ANGLE = 12.5234 DIHED = 18.7928 1-4 NB = 11.7925 1-4 EEL = 17.9164 VDWAALS = 1993.3148 EELEC = -16419.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.5216 VIRIAL = 2175.2999 VOLUME = 46016.9641 Density = 0.9813 ------------------------------------------------------------------------------ NSTEP = 363000 TIME(PS) = 2726.000 TEMP(K) = 290.49 PRESS = -334.3 Etot = -11630.7834 EKtot = 2618.4177 EPtot = -14249.2012 BOND = 4.7596 ANGLE = 16.4378 DIHED = 18.3418 1-4 NB = 10.6369 1-4 EEL = 17.3492 VDWAALS = 2049.2862 EELEC = -16366.0127 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1306.1434 VIRIAL = 1636.8013 VOLUME = 45817.2804 Density = 0.9856 ------------------------------------------------------------------------------ NSTEP = 364000 TIME(PS) = 2728.000 TEMP(K) = 294.93 PRESS = 129.5 Etot = -11636.8366 EKtot = 2658.4829 EPtot = -14295.3195 BOND = 5.1361 ANGLE = 9.9009 DIHED = 17.8715 1-4 NB = 10.0035 1-4 EEL = 17.9199 VDWAALS = 2152.6263 EELEC = -16508.7779 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.5261 VIRIAL = 1247.3993 VOLUME = 45840.3927 Density = 0.9851 ------------------------------------------------------------------------------ NSTEP = 365000 TIME(PS) = 2730.000 TEMP(K) = 301.93 PRESS = -144.1 Etot = -11632.9991 EKtot = 2721.6030 EPtot = -14354.6022 BOND = 4.5010 ANGLE = 15.4998 DIHED = 18.3475 1-4 NB = 12.0914 1-4 EEL = 16.4143 VDWAALS = 2086.5914 EELEC = -16508.0475 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.9791 VIRIAL = 1525.1288 VOLUME = 45702.0052 Density = 0.9881 ------------------------------------------------------------------------------ wrapping first mol.: -35.74928 0.00000 0.00000 wrapping first mol.: -35.74928 0.00000 0.00000 NSTEP = 366000 TIME(PS) = 2732.000 TEMP(K) = 302.31 PRESS = 89.2 Etot = -11574.5912 EKtot = 2725.0093 EPtot = -14299.6005 BOND = 3.9475 ANGLE = 16.1380 DIHED = 17.8493 1-4 NB = 14.6712 1-4 EEL = 16.6822 VDWAALS = 2133.9287 EELEC = -16502.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.0046 VIRIAL = 1275.9972 VOLUME = 45687.8067 Density = 0.9884 ------------------------------------------------------------------------------ NSTEP = 367000 TIME(PS) = 2734.000 TEMP(K) = 304.63 PRESS = -413.0 Etot = -11596.1780 EKtot = 2745.9392 EPtot = -14342.1173 BOND = 10.9587 ANGLE = 14.3428 DIHED = 18.2034 1-4 NB = 11.1549 1-4 EEL = 16.3944 VDWAALS = 2062.7585 EELEC = -16475.9300 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.0089 VIRIAL = 1749.1456 VOLUME = 45659.3450 Density = 0.9890 ------------------------------------------------------------------------------ NSTEP = 368000 TIME(PS) = 2736.000 TEMP(K) = 301.17 PRESS = 152.9 Etot = -11562.0245 EKtot = 2714.7617 EPtot = -14276.7862 BOND = 5.8254 ANGLE = 16.1569 DIHED = 17.5423 1-4 NB = 10.2670 1-4 EEL = 15.6758 VDWAALS = 2115.1205 EELEC = -16457.3741 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.4401 VIRIAL = 1239.8793 VOLUME = 45593.3832 Density = 0.9904 ------------------------------------------------------------------------------ NSTEP = 369000 TIME(PS) = 2738.000 TEMP(K) = 299.97 PRESS = -223.2 Etot = -11573.9072 EKtot = 2703.8569 EPtot = -14277.7642 BOND = 8.4159 ANGLE = 12.3633 DIHED = 17.9452 1-4 NB = 9.6101 1-4 EEL = 16.4402 VDWAALS = 2066.0895 EELEC = -16408.6284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.7288 VIRIAL = 1576.2624 VOLUME = 45770.5839 Density = 0.9866 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78589 0.00000 wrapping first mol.: 0.00000 -35.78589 0.00000 NSTEP = 370000 TIME(PS) = 2740.000 TEMP(K) = 297.94 PRESS = 578.7 Etot = -11641.9354 EKtot = 2685.5891 EPtot = -14327.5245 BOND = 3.0106 ANGLE = 12.7539 DIHED = 17.8886 1-4 NB = 13.9187 1-4 EEL = 16.7444 VDWAALS = 2278.2302 EELEC = -16670.0710 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.1001 VIRIAL = 757.4976 VOLUME = 45827.3091 Density = 0.9854 ------------------------------------------------------------------------------ NSTEP = 371000 TIME(PS) = 2742.000 TEMP(K) = 306.53 PRESS = 54.3 Etot = -11606.7033 EKtot = 2763.0366 EPtot = -14369.7400 BOND = 8.6102 ANGLE = 13.8593 DIHED = 17.7848 1-4 NB = 11.2237 1-4 EEL = 16.6584 VDWAALS = 2161.5451 EELEC = -16599.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.3321 VIRIAL = 1288.6504 VOLUME = 45771.5421 Density = 0.9866 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79638 0.00000 wrapping first mol.: 0.00000 -35.79638 0.00000 NSTEP = 372000 TIME(PS) = 2744.000 TEMP(K) = 305.60 PRESS = -316.7 Etot = -11503.6117 EKtot = 2754.6841 EPtot = -14258.2958 BOND = 3.5497 ANGLE = 12.3510 DIHED = 17.8851 1-4 NB = 12.2809 1-4 EEL = 18.7595 VDWAALS = 2041.4608 EELEC = -16364.5828 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.9214 VIRIAL = 1672.5837 VOLUME = 45869.4272 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.75421 0.00000 wrapping first mol.: 0.00000 -35.75421 0.00000 NSTEP = 373000 TIME(PS) = 2746.000 TEMP(K) = 300.84 PRESS = -222.5 Etot = -11543.5576 EKtot = 2711.7744 EPtot = -14255.3321 BOND = 7.1477 ANGLE = 13.1229 DIHED = 17.3612 1-4 NB = 10.8849 1-4 EEL = 18.4583 VDWAALS = 2070.3368 EELEC = -16392.6439 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.4140 VIRIAL = 1579.0191 VOLUME = 45707.3305 Density = 0.9880 ------------------------------------------------------------------------------ NSTEP = 374000 TIME(PS) = 2748.000 TEMP(K) = 298.35 PRESS = -87.4 Etot = -11572.6526 EKtot = 2689.2588 EPtot = -14261.9114 BOND = 7.6239 ANGLE = 14.1105 DIHED = 17.2777 1-4 NB = 8.6712 1-4 EEL = 18.1463 VDWAALS = 2083.2212 EELEC = -16410.9622 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.1435 VIRIAL = 1442.4244 VOLUME = 45709.3541 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79390 0.00000 wrapping first mol.: 0.00000 -35.79390 0.00000 NSTEP = 375000 TIME(PS) = 2750.000 TEMP(K) = 303.59 PRESS = 128.1 Etot = -11465.8533 EKtot = 2736.5469 EPtot = -14202.4002 BOND = 4.1637 ANGLE = 15.6061 DIHED = 18.2474 1-4 NB = 10.0779 1-4 EEL = 18.5009 VDWAALS = 2121.7221 EELEC = -16390.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.7166 VIRIAL = 1246.8652 VOLUME = 45859.0122 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.77644 0.00000 wrapping first mol.: 0.00000 -35.77644 0.00000 NSTEP = 376000 TIME(PS) = 2752.000 TEMP(K) = 297.81 PRESS = -218.1 Etot = -11680.2339 EKtot = 2684.3950 EPtot = -14364.6289 BOND = 3.2791 ANGLE = 16.4897 DIHED = 18.7756 1-4 NB = 13.0776 1-4 EEL = 17.4199 VDWAALS = 2107.7902 EELEC = -16541.4611 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.0537 VIRIAL = 1558.6704 VOLUME = 45792.6240 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.77811 0.00000 wrapping first mol.: 0.00000 -35.77811 0.00000 NSTEP = 377000 TIME(PS) = 2754.000 TEMP(K) = 300.03 PRESS = 277.4 Etot = -11607.4729 EKtot = 2704.4517 EPtot = -14311.9245 BOND = 9.5520 ANGLE = 16.4648 DIHED = 17.1429 1-4 NB = 10.5195 1-4 EEL = 15.9677 VDWAALS = 2198.8859 EELEC = -16580.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.9350 VIRIAL = 1056.6557 VOLUME = 45798.0483 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.81594 0.00000 wrapping first mol.: 0.00000 -35.81594 0.00000 NSTEP = 378000 TIME(PS) = 2756.000 TEMP(K) = 294.72 PRESS = 155.4 Etot = -11627.4513 EKtot = 2656.5388 EPtot = -14283.9901 BOND = 4.0592 ANGLE = 22.7262 DIHED = 17.0323 1-4 NB = 12.7455 1-4 EEL = 17.4188 VDWAALS = 2171.8475 EELEC = -16529.8197 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.9794 VIRIAL = 1166.8535 VOLUME = 45943.7267 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79254 0.00000 wrapping first mol.: 0.00000 -35.79254 0.00000 NSTEP = 379000 TIME(PS) = 2758.000 TEMP(K) = 299.59 PRESS = -274.2 Etot = -11556.5149 EKtot = 2700.4541 EPtot = -14256.9690 BOND = 5.9478 ANGLE = 17.3532 DIHED = 17.5529 1-4 NB = 11.4973 1-4 EEL = 16.7718 VDWAALS = 2066.2182 EELEC = -16392.3102 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.2224 VIRIAL = 1617.6487 VOLUME = 45854.6096 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80958 0.00000 wrapping first mol.: 0.00000 -35.80958 0.00000 NSTEP = 380000 TIME(PS) = 2760.000 TEMP(K) = 302.12 PRESS = -370.0 Etot = -11582.5658 EKtot = 2723.2783 EPtot = -14305.8442 BOND = 5.3347 ANGLE = 14.3733 DIHED = 18.3635 1-4 NB = 11.3236 1-4 EEL = 16.8798 VDWAALS = 2057.9419 EELEC = -16430.0609 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.0627 VIRIAL = 1728.9037 VOLUME = 45920.3102 Density = 0.9834 ------------------------------------------------------------------------------ NSTEP = 381000 TIME(PS) = 2762.000 TEMP(K) = 294.81 PRESS = 102.2 Etot = -11675.7350 EKtot = 2657.3813 EPtot = -14333.1163 BOND = 7.7278 ANGLE = 11.7610 DIHED = 18.0224 1-4 NB = 11.5571 1-4 EEL = 17.1424 VDWAALS = 2168.2993 EELEC = -16567.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.7495 VIRIAL = 1225.4365 VOLUME = 45900.8377 Density = 0.9838 ------------------------------------------------------------------------------ NSTEP = 382000 TIME(PS) = 2764.000 TEMP(K) = 302.32 PRESS = 176.7 Etot = -11595.6334 EKtot = 2725.0986 EPtot = -14320.7321 BOND = 4.5704 ANGLE = 18.4594 DIHED = 17.8127 1-4 NB = 10.6673 1-4 EEL = 17.2388 VDWAALS = 2181.0531 EELEC = -16570.5336 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.4420 VIRIAL = 1182.1626 VOLUME = 45687.9843 Density = 0.9884 ------------------------------------------------------------------------------ NSTEP = 383000 TIME(PS) = 2766.000 TEMP(K) = 301.32 PRESS = -23.1 Etot = -11612.4282 EKtot = 2716.0664 EPtot = -14328.4946 BOND = 7.3877 ANGLE = 19.9054 DIHED = 18.5233 1-4 NB = 12.0967 1-4 EEL = 17.0000 VDWAALS = 2126.8399 EELEC = -16530.2476 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.7905 VIRIAL = 1364.5517 VOLUME = 45720.5595 Density = 0.9877 ------------------------------------------------------------------------------ NSTEP = 384000 TIME(PS) = 2768.000 TEMP(K) = 292.47 PRESS = -127.4 Etot = -11780.5512 EKtot = 2636.2773 EPtot = -14416.8285 BOND = 1.5101 ANGLE = 13.2427 DIHED = 18.0738 1-4 NB = 12.9386 1-4 EEL = 18.2064 VDWAALS = 2180.5414 EELEC = -16661.3416 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.9770 VIRIAL = 1445.2106 VOLUME = 45893.5809 Density = 0.9840 ------------------------------------------------------------------------------ NSTEP = 385000 TIME(PS) = 2770.000 TEMP(K) = 296.38 PRESS = -254.5 Etot = -11630.6654 EKtot = 2671.5164 EPtot = -14302.1818 BOND = 6.9652 ANGLE = 10.1153 DIHED = 17.3240 1-4 NB = 10.5236 1-4 EEL = 17.3146 VDWAALS = 2074.0314 EELEC = -16438.4559 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.1426 VIRIAL = 1580.8120 VOLUME = 45807.8717 Density = 0.9858 ------------------------------------------------------------------------------ NSTEP = 386000 TIME(PS) = 2772.000 TEMP(K) = 294.79 PRESS = 65.8 Etot = -11697.7548 EKtot = 2657.2417 EPtot = -14354.9965 BOND = 4.4031 ANGLE = 13.8251 DIHED = 19.6179 1-4 NB = 13.0718 1-4 EEL = 17.2428 VDWAALS = 2166.4102 EELEC = -16589.5674 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.7127 VIRIAL = 1267.7457 VOLUME = 45759.0326 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78039 0.00000 wrapping first mol.: 0.00000 -35.78039 0.00000 NSTEP = 387000 TIME(PS) = 2774.000 TEMP(K) = 300.03 PRESS = 470.4 Etot = -11557.4252 EKtot = 2704.4800 EPtot = -14261.9052 BOND = 4.9142 ANGLE = 12.8338 DIHED = 18.0140 1-4 NB = 11.1505 1-4 EEL = 16.7769 VDWAALS = 2211.3542 EELEC = -16536.9487 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.0526 VIRIAL = 853.7968 VOLUME = 45806.3776 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.76386 0.00000 wrapping first mol.: 0.00000 -35.76386 0.00000 NSTEP = 388000 TIME(PS) = 2776.000 TEMP(K) = 296.89 PRESS = -238.1 Etot = -11585.2916 EKtot = 2676.1458 EPtot = -14261.4374 BOND = 3.4127 ANGLE = 12.6991 DIHED = 18.1508 1-4 NB = 12.6804 1-4 EEL = 17.3791 VDWAALS = 2057.8538 EELEC = -16383.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.6218 VIRIAL = 1582.7945 VOLUME = 45744.4001 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79997 0.00000 wrapping first mol.: 0.00000 -35.79997 0.00000 NSTEP = 389000 TIME(PS) = 2778.000 TEMP(K) = 293.37 PRESS = -80.3 Etot = -11571.7867 EKtot = 2644.4399 EPtot = -14216.2267 BOND = 7.9873 ANGLE = 19.6292 DIHED = 18.0070 1-4 NB = 12.7090 1-4 EEL = 15.6538 VDWAALS = 2078.1463 EELEC = -16368.3592 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.1668 VIRIAL = 1407.6726 VOLUME = 45882.7718 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.76857 0.00000 wrapping first mol.: 0.00000 -35.76857 0.00000 NSTEP = 390000 TIME(PS) = 2780.000 TEMP(K) = 301.74 PRESS = 72.8 Etot = -11551.7908 EKtot = 2719.8364 EPtot = -14271.6272 BOND = 4.6354 ANGLE = 15.6431 DIHED = 17.3781 1-4 NB = 11.8628 1-4 EEL = 16.5880 VDWAALS = 2129.6789 EELEC = -16467.4135 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.2802 VIRIAL = 1278.3121 VOLUME = 45761.8364 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.75855 0.00000 wrapping first mol.: 0.00000 -35.75855 0.00000 NSTEP = 391000 TIME(PS) = 2782.000 TEMP(K) = 310.30 PRESS = 151.0 Etot = -11476.4057 EKtot = 2796.9819 EPtot = -14273.3876 BOND = 8.6660 ANGLE = 12.0459 DIHED = 18.5222 1-4 NB = 11.2952 1-4 EEL = 17.6206 VDWAALS = 2149.8896 EELEC = -16491.4271 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1393.2743 VIRIAL = 1244.1943 VOLUME = 45723.2313 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78541 0.00000 wrapping first mol.: 0.00000 -35.78541 0.00000 NSTEP = 392000 TIME(PS) = 2784.000 TEMP(K) = 299.57 PRESS = 65.9 Etot = -11579.9520 EKtot = 2700.2930 EPtot = -14280.2450 BOND = 2.6782 ANGLE = 16.1584 DIHED = 19.4200 1-4 NB = 12.6028 1-4 EEL = 17.7004 VDWAALS = 2132.4055 EELEC = -16481.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.2139 VIRIAL = 1273.0178 VOLUME = 45826.5021 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.81643 0.00000 wrapping first mol.: 0.00000 -35.81643 0.00000 NSTEP = 393000 TIME(PS) = 2786.000 TEMP(K) = 293.72 PRESS = -21.5 Etot = -11638.4157 EKtot = 2647.5881 EPtot = -14286.0038 BOND = 1.9706 ANGLE = 13.2561 DIHED = 17.7703 1-4 NB = 14.9561 1-4 EEL = 16.0878 VDWAALS = 2118.8677 EELEC = -16468.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.9275 VIRIAL = 1369.2497 VOLUME = 45945.9766 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80298 0.00000 wrapping first mol.: 0.00000 -35.80298 0.00000 NSTEP = 394000 TIME(PS) = 2788.000 TEMP(K) = 295.27 PRESS = -311.0 Etot = -11569.8849 EKtot = 2661.5159 EPtot = -14231.4007 BOND = 6.6608 ANGLE = 18.5451 DIHED = 17.4214 1-4 NB = 10.4597 1-4 EEL = 17.3374 VDWAALS = 2051.4630 EELEC = -16353.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.9692 VIRIAL = 1631.1148 VOLUME = 45894.8165 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79118 0.00000 wrapping first mol.: 0.00000 -35.79118 0.00000 NSTEP = 395000 TIME(PS) = 2790.000 TEMP(K) = 301.49 PRESS = 270.0 Etot = -11504.3687 EKtot = 2717.5642 EPtot = -14221.9329 BOND = 7.4091 ANGLE = 14.7779 DIHED = 17.5249 1-4 NB = 9.1946 1-4 EEL = 17.1510 VDWAALS = 2142.0010 EELEC = -16429.9915 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.8538 VIRIAL = 1113.5423 VOLUME = 45848.2538 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.82110 0.00000 wrapping first mol.: 0.00000 -35.82110 0.00000 NSTEP = 396000 TIME(PS) = 2792.000 TEMP(K) = 301.92 PRESS = 209.0 Etot = -11510.1957 EKtot = 2721.4829 EPtot = -14231.6786 BOND = 2.3042 ANGLE = 18.7821 DIHED = 17.7534 1-4 NB = 13.1950 1-4 EEL = 17.3032 VDWAALS = 2141.5101 EELEC = -16442.5266 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.6268 VIRIAL = 1171.2170 VOLUME = 45963.4442 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.82609 0.00000 wrapping first mol.: 0.00000 -35.82609 0.00000 NSTEP = 397000 TIME(PS) = 2794.000 TEMP(K) = 300.33 PRESS = -196.7 Etot = -11526.7615 EKtot = 2707.1436 EPtot = -14233.9051 BOND = 5.0085 ANGLE = 10.0858 DIHED = 17.2164 1-4 NB = 9.8938 1-4 EEL = 16.9466 VDWAALS = 2059.6116 EELEC = -16352.6678 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.4028 VIRIAL = 1571.6783 VOLUME = 45983.4921 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.84181 0.00000 wrapping first mol.: 0.00000 -35.84181 0.00000 NSTEP = 398000 TIME(PS) = 2796.000 TEMP(K) = 302.02 PRESS = 316.7 Etot = -11459.0734 EKtot = 2722.3472 EPtot = -14181.4206 BOND = 4.0175 ANGLE = 15.1975 DIHED = 17.9359 1-4 NB = 13.1059 1-4 EEL = 17.3508 VDWAALS = 2163.3083 EELEC = -16412.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.4389 VIRIAL = 1030.5499 VOLUME = 46043.0142 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80639 0.00000 wrapping first mol.: 0.00000 -35.80639 0.00000 NSTEP = 399000 TIME(PS) = 2798.000 TEMP(K) = 302.43 PRESS = -180.5 Etot = -11471.5288 EKtot = 2726.1011 EPtot = -14197.6299 BOND = 3.4283 ANGLE = 15.4270 DIHED = 18.3866 1-4 NB = 15.1385 1-4 EEL = 17.1015 VDWAALS = 2062.4660 EELEC = -16329.5779 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1392.0561 VIRIAL = 1570.9949 VOLUME = 45907.6722 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79465 0.00000 wrapping first mol.: 0.00000 -35.79465 0.00000 NSTEP = 400000 TIME(PS) = 2800.000 TEMP(K) = 298.53 PRESS = 497.5 Etot = -11579.9859 EKtot = 2690.9150 EPtot = -14270.9010 BOND = 4.2984 ANGLE = 16.4069 DIHED = 17.5051 1-4 NB = 13.6526 1-4 EEL = 18.2563 VDWAALS = 2214.1051 EELEC = -16555.1254 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.5769 VIRIAL = 863.9136 VOLUME = 45861.1375 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78583 0.00000 wrapping first mol.: 0.00000 -35.78583 0.00000 NSTEP = 401000 TIME(PS) = 2802.000 TEMP(K) = 310.95 PRESS = -106.3 Etot = -11537.2282 EKtot = 2802.8667 EPtot = -14340.0949 BOND = 6.3143 ANGLE = 13.3436 DIHED = 16.6618 1-4 NB = 10.5668 1-4 EEL = 18.5388 VDWAALS = 2097.7004 EELEC = -16503.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.8841 VIRIAL = 1476.0404 VOLUME = 45828.4600 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79803 0.00000 wrapping first mol.: 0.00000 -35.79803 0.00000 NSTEP = 402000 TIME(PS) = 2804.000 TEMP(K) = 291.87 PRESS = 8.0 Etot = -11700.0016 EKtot = 2630.9016 EPtot = -14330.9032 BOND = 4.9496 ANGLE = 20.7425 DIHED = 18.0170 1-4 NB = 11.7520 1-4 EEL = 18.0439 VDWAALS = 2147.5908 EELEC = -16551.9991 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.3349 VIRIAL = 1313.4009 VOLUME = 45875.1321 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.81233 0.00000 wrapping first mol.: 0.00000 -35.81233 0.00000 NSTEP = 403000 TIME(PS) = 2806.000 TEMP(K) = 302.90 PRESS = -216.9 Etot = -11533.1291 EKtot = 2730.3337 EPtot = -14263.4629 BOND = 2.0399 ANGLE = 18.0485 DIHED = 19.2418 1-4 NB = 13.5598 1-4 EEL = 17.1308 VDWAALS = 2098.1077 EELEC = -16431.5914 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.4934 VIRIAL = 1573.6409 VOLUME = 45930.5860 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.83265 0.00000 wrapping first mol.: 0.00000 -35.83265 0.00000 NSTEP = 404000 TIME(PS) = 2808.000 TEMP(K) = 298.66 PRESS = 172.0 Etot = -11627.3715 EKtot = 2692.1362 EPtot = -14319.5078 BOND = 7.0242 ANGLE = 14.1702 DIHED = 17.8571 1-4 NB = 11.7093 1-4 EEL = 18.0168 VDWAALS = 2179.1395 EELEC = -16567.4249 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.2418 VIRIAL = 1158.3566 VOLUME = 46008.0097 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80915 0.00000 wrapping first mol.: 0.00000 -35.80915 0.00000 NSTEP = 405000 TIME(PS) = 2810.000 TEMP(K) = 297.94 PRESS = 244.4 Etot = -11652.1444 EKtot = 2685.6387 EPtot = -14337.7831 BOND = 7.9625 ANGLE = 13.5180 DIHED = 18.7142 1-4 NB = 10.3722 1-4 EEL = 17.9891 VDWAALS = 2194.7669 EELEC = -16601.1059 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.2594 VIRIAL = 1082.9394 VOLUME = 45917.3913 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.81173 0.00000 wrapping first mol.: 0.00000 -35.81173 0.00000 NSTEP = 406000 TIME(PS) = 2812.000 TEMP(K) = 290.87 PRESS = -229.4 Etot = -11699.4165 EKtot = 2621.8694 EPtot = -14321.2859 BOND = 4.3082 ANGLE = 11.0746 DIHED = 18.5340 1-4 NB = 12.1183 1-4 EEL = 15.6638 VDWAALS = 2096.2220 EELEC = -16479.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.8352 VIRIAL = 1547.3152 VOLUME = 45928.3081 Density = 0.9832 ------------------------------------------------------------------------------ NSTEP = 407000 TIME(PS) = 2814.000 TEMP(K) = 300.61 PRESS = -280.3 Etot = -11609.2061 EKtot = 2709.6929 EPtot = -14318.8989 BOND = 6.2129 ANGLE = 16.5897 DIHED = 18.1255 1-4 NB = 11.0351 1-4 EEL = 15.5301 VDWAALS = 2072.8656 EELEC = -16459.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.7326 VIRIAL = 1636.8463 VOLUME = 45946.5546 Density = 0.9828 ------------------------------------------------------------------------------ NSTEP = 408000 TIME(PS) = 2816.000 TEMP(K) = 293.21 PRESS = -131.1 Etot = -11604.3310 EKtot = 2642.9812 EPtot = -14247.3122 BOND = 5.0818 ANGLE = 14.9932 DIHED = 17.3603 1-4 NB = 11.9084 1-4 EEL = 16.8291 VDWAALS = 2087.1259 EELEC = -16400.6110 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1314.4826 VIRIAL = 1444.4762 VOLUME = 45936.8041 Density = 0.9830 ------------------------------------------------------------------------------ NSTEP = 409000 TIME(PS) = 2818.000 TEMP(K) = 295.50 PRESS = 114.4 Etot = -11589.8238 EKtot = 2663.6423 EPtot = -14253.4662 BOND = 3.0373 ANGLE = 11.4418 DIHED = 19.3497 1-4 NB = 12.6335 1-4 EEL = 16.6261 VDWAALS = 2127.9033 EELEC = -16444.4578 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.3781 VIRIAL = 1257.2883 VOLUME = 45779.8419 Density = 0.9864 ------------------------------------------------------------------------------ NSTEP = 410000 TIME(PS) = 2820.000 TEMP(K) = 299.40 PRESS = 33.1 Etot = -11605.7331 EKtot = 2698.7642 EPtot = -14304.4972 BOND = 5.9327 ANGLE = 13.4627 DIHED = 17.8766 1-4 NB = 11.3498 1-4 EEL = 15.9857 VDWAALS = 2130.7134 EELEC = -16499.8180 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.4211 VIRIAL = 1314.8809 VOLUME = 45578.7078 Density = 0.9908 ------------------------------------------------------------------------------ NSTEP = 411000 TIME(PS) = 2822.000 TEMP(K) = 307.58 PRESS = -416.1 Etot = -11633.3002 EKtot = 2772.5166 EPtot = -14405.8168 BOND = 5.4820 ANGLE = 9.2612 DIHED = 18.0812 1-4 NB = 12.2881 1-4 EEL = 17.2266 VDWAALS = 2032.0743 EELEC = -16500.2302 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1398.8524 VIRIAL = 1808.1517 VOLUME = 45558.4967 Density = 0.9912 ------------------------------------------------------------------------------ NSTEP = 412000 TIME(PS) = 2824.000 TEMP(K) = 302.65 PRESS = 331.1 Etot = -11572.4399 EKtot = 2728.0508 EPtot = -14300.4907 BOND = 4.2117 ANGLE = 16.1708 DIHED = 17.9965 1-4 NB = 10.1450 1-4 EEL = 15.4731 VDWAALS = 2192.1183 EELEC = -16556.6061 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1386.5009 VIRIAL = 1058.3347 VOLUME = 45898.8860 Density = 0.9839 ------------------------------------------------------------------------------ NSTEP = 413000 TIME(PS) = 2826.000 TEMP(K) = 298.95 PRESS = -98.2 Etot = -11550.8570 EKtot = 2694.7190 EPtot = -14245.5760 BOND = 6.3168 ANGLE = 14.1773 DIHED = 18.0504 1-4 NB = 12.3375 1-4 EEL = 15.8052 VDWAALS = 2101.1112 EELEC = -16413.3744 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.8318 VIRIAL = 1423.1524 VOLUME = 45915.3082 Density = 0.9835 ------------------------------------------------------------------------------ NSTEP = 414000 TIME(PS) = 2828.000 TEMP(K) = 293.32 PRESS = -331.2 Etot = -11613.7954 EKtot = 2643.9607 EPtot = -14257.7561 BOND = 3.0831 ANGLE = 12.6811 DIHED = 17.6384 1-4 NB = 11.7580 1-4 EEL = 16.3883 VDWAALS = 2048.2580 EELEC = -16367.5630 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.4280 VIRIAL = 1657.8101 VOLUME = 45916.1052 Density = 0.9835 ------------------------------------------------------------------------------ NSTEP = 415000 TIME(PS) = 2830.000 TEMP(K) = 298.46 PRESS = -44.3 Etot = -11517.5314 EKtot = 2690.3018 EPtot = -14207.8331 BOND = 3.2413 ANGLE = 15.1407 DIHED = 17.7356 1-4 NB = 12.3521 1-4 EEL = 16.6032 VDWAALS = 2083.3571 EELEC = -16356.2631 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.4088 VIRIAL = 1397.2711 VOLUME = 45892.2600 Density = 0.9840 ------------------------------------------------------------------------------ NSTEP = 416000 TIME(PS) = 2832.000 TEMP(K) = 299.87 PRESS = 264.9 Etot = -11620.6697 EKtot = 2703.0002 EPtot = -14323.6699 BOND = 4.2801 ANGLE = 10.6590 DIHED = 19.0696 1-4 NB = 11.7545 1-4 EEL = 15.4689 VDWAALS = 2182.8443 EELEC = -16567.7463 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.0990 VIRIAL = 1062.4273 VOLUME = 45931.2166 Density = 0.9832 ------------------------------------------------------------------------------ NSTEP = 417000 TIME(PS) = 2834.000 TEMP(K) = 294.47 PRESS = -165.5 Etot = -11602.4378 EKtot = 2654.2920 EPtot = -14256.7298 BOND = 3.8352 ANGLE = 15.3850 DIHED = 19.0684 1-4 NB = 13.4196 1-4 EEL = 17.0886 VDWAALS = 2074.9797 EELEC = -16400.5064 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.6650 VIRIAL = 1480.7154 VOLUME = 45906.6757 Density = 0.9837 ------------------------------------------------------------------------------ NSTEP = 418000 TIME(PS) = 2836.000 TEMP(K) = 302.94 PRESS = -257.0 Etot = -11589.0371 EKtot = 2730.6914 EPtot = -14319.7285 BOND = 6.7229 ANGLE = 12.1631 DIHED = 17.8320 1-4 NB = 10.1806 1-4 EEL = 16.7475 VDWAALS = 2083.6573 EELEC = -16467.0319 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.7585 VIRIAL = 1620.3901 VOLUME = 45882.2692 Density = 0.9842 ------------------------------------------------------------------------------ NSTEP = 419000 TIME(PS) = 2838.000 TEMP(K) = 303.28 PRESS = 356.5 Etot = -11438.2231 EKtot = 2733.7537 EPtot = -14171.9768 BOND = 4.2323 ANGLE = 17.5059 DIHED = 18.2068 1-4 NB = 13.7312 1-4 EEL = 16.4830 VDWAALS = 2145.0634 EELEC = -16387.1993 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.2708 VIRIAL = 1000.7672 VOLUME = 45923.5509 Density = 0.9833 ------------------------------------------------------------------------------ NSTEP = 420000 TIME(PS) = 2840.000 TEMP(K) = 300.71 PRESS = 69.0 Etot = -11551.1470 EKtot = 2710.5798 EPtot = -14261.7269 BOND = 5.9061 ANGLE = 12.8902 DIHED = 17.7177 1-4 NB = 10.3812 1-4 EEL = 17.7815 VDWAALS = 2120.5118 EELEC = -16446.9154 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.7730 VIRIAL = 1294.3098 VOLUME = 45924.5448 Density = 0.9833 ------------------------------------------------------------------------------ NSTEP = 421000 TIME(PS) = 2842.000 TEMP(K) = 302.11 PRESS = 104.2 Etot = -11626.4395 EKtot = 2723.1943 EPtot = -14349.6338 BOND = 5.3916 ANGLE = 20.8403 DIHED = 18.4870 1-4 NB = 12.2325 1-4 EEL = 16.5879 VDWAALS = 2205.8840 EELEC = -16629.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.7599 VIRIAL = 1260.9582 VOLUME = 46143.5645 Density = 0.9786 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.84113 0.00000 wrapping first mol.: 0.00000 -35.84113 0.00000 NSTEP = 422000 TIME(PS) = 2844.000 TEMP(K) = 294.69 PRESS = -57.7 Etot = -11750.2521 EKtot = 2656.3003 EPtot = -14406.5524 BOND = 5.2227 ANGLE = 14.5906 DIHED = 17.4226 1-4 NB = 11.3170 1-4 EEL = 17.1958 VDWAALS = 2181.0255 EELEC = -16653.3265 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.1098 VIRIAL = 1368.5101 VOLUME = 46041.1734 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79552 0.00000 wrapping first mol.: 0.00000 -35.79552 0.00000 NSTEP = 423000 TIME(PS) = 2846.000 TEMP(K) = 300.37 PRESS = -339.8 Etot = -11595.8736 EKtot = 2707.5249 EPtot = -14303.3985 BOND = 4.9452 ANGLE = 9.4310 DIHED = 17.0502 1-4 NB = 12.6965 1-4 EEL = 17.6765 VDWAALS = 2066.1935 EELEC = -16431.3914 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.3162 VIRIAL = 1677.7757 VOLUME = 45866.2033 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.77780 0.00000 wrapping first mol.: 0.00000 -35.77780 0.00000 NSTEP = 424000 TIME(PS) = 2848.000 TEMP(K) = 296.66 PRESS = -114.2 Etot = -11565.1357 EKtot = 2674.0427 EPtot = -14239.1784 BOND = 4.4019 ANGLE = 10.6648 DIHED = 17.2422 1-4 NB = 12.2720 1-4 EEL = 16.8083 VDWAALS = 2061.6519 EELEC = -16362.2196 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.4610 VIRIAL = 1461.4036 VOLUME = 45797.6487 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80641 0.00000 wrapping first mol.: 0.00000 -35.80641 0.00000 NSTEP = 425000 TIME(PS) = 2850.000 TEMP(K) = 303.74 PRESS = -351.3 Etot = -11493.3613 EKtot = 2737.9026 EPtot = -14231.2639 BOND = 4.9978 ANGLE = 15.7607 DIHED = 17.3618 1-4 NB = 11.9150 1-4 EEL = 17.6599 VDWAALS = 2027.2652 EELEC = -16326.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.8872 VIRIAL = 1705.0772 VOLUME = 45908.0841 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.81229 0.00000 wrapping first mol.: 0.00000 -35.81229 0.00000 NSTEP = 426000 TIME(PS) = 2852.000 TEMP(K) = 293.63 PRESS = 134.4 Etot = -11563.2630 EKtot = 2646.7275 EPtot = -14209.9906 BOND = 7.6622 ANGLE = 17.5169 DIHED = 16.8309 1-4 NB = 9.4717 1-4 EEL = 17.3745 VDWAALS = 2136.0143 EELEC = -16414.8612 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.2363 VIRIAL = 1168.9384 VOLUME = 45929.7019 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.86632 0.00000 wrapping first mol.: 0.00000 -35.86632 0.00000 NSTEP = 427000 TIME(PS) = 2854.000 TEMP(K) = 292.28 PRESS = 213.5 Etot = -11552.6959 EKtot = 2634.5466 EPtot = -14187.2426 BOND = 5.2482 ANGLE = 14.5791 DIHED = 18.6986 1-4 NB = 13.0185 1-4 EEL = 17.1781 VDWAALS = 2139.0501 EELEC = -16395.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.0498 VIRIAL = 1122.3411 VOLUME = 46137.7441 Density = 0.9788 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.91853 0.00000 wrapping first mol.: 0.00000 -35.91853 0.00000 NSTEP = 428000 TIME(PS) = 2856.000 TEMP(K) = 301.92 PRESS = 18.0 Etot = -11524.0036 EKtot = 2721.4824 EPtot = -14245.4860 BOND = 4.5312 ANGLE = 15.9396 DIHED = 18.6482 1-4 NB = 10.6407 1-4 EEL = 15.6665 VDWAALS = 2149.8432 EELEC = -16460.7555 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.4022 VIRIAL = 1287.3871 VOLUME = 46339.9289 Density = 0.9745 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.85036 0.00000 wrapping first mol.: 0.00000 -35.85036 0.00000 NSTEP = 429000 TIME(PS) = 2858.000 TEMP(K) = 301.15 PRESS = -511.5 Etot = -11576.0626 EKtot = 2714.5549 EPtot = -14290.6175 BOND = 6.8698 ANGLE = 15.9235 DIHED = 18.3425 1-4 NB = 11.9105 1-4 EEL = 16.1451 VDWAALS = 2043.9941 EELEC = -16403.8029 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.0154 VIRIAL = 1869.9433 VOLUME = 46077.6764 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80705 0.00000 wrapping first mol.: 0.00000 -35.80705 0.00000 NSTEP = 430000 TIME(PS) = 2860.000 TEMP(K) = 303.19 PRESS = 241.7 Etot = -11596.8603 EKtot = 2732.9243 EPtot = -14329.7846 BOND = 4.6359 ANGLE = 16.5844 DIHED = 17.9153 1-4 NB = 11.7201 1-4 EEL = 16.4333 VDWAALS = 2184.7970 EELEC = -16581.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.3179 VIRIAL = 1123.7071 VOLUME = 45909.3320 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.76977 0.00000 wrapping first mol.: 0.00000 -35.76977 0.00000 NSTEP = 431000 TIME(PS) = 2862.000 TEMP(K) = 302.93 PRESS = 330.9 Etot = -11516.8680 EKtot = 2730.6025 EPtot = -14247.4706 BOND = 7.3551 ANGLE = 12.8336 DIHED = 19.7537 1-4 NB = 11.2456 1-4 EEL = 16.4931 VDWAALS = 2165.2797 EELEC = -16480.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.6172 VIRIAL = 978.5947 VOLUME = 45765.8937 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.73355 0.00000 wrapping first mol.: 0.00000 -35.73355 0.00000 NSTEP = 432000 TIME(PS) = 2864.000 TEMP(K) = 292.02 PRESS = 88.1 Etot = -11670.6482 EKtot = 2632.2629 EPtot = -14302.9111 BOND = 5.1274 ANGLE = 18.7137 DIHED = 19.0689 1-4 NB = 11.8453 1-4 EEL = 16.7924 VDWAALS = 2134.4180 EELEC = -16508.8767 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.0315 VIRIAL = 1265.2852 VOLUME = 45627.5054 Density = 0.9897 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.72647 0.00000 wrapping first mol.: 0.00000 -35.72647 0.00000 NSTEP = 433000 TIME(PS) = 2866.000 TEMP(K) = 299.62 PRESS = -20.7 Etot = -11582.0384 EKtot = 2700.7246 EPtot = -14282.7630 BOND = 5.6621 ANGLE = 20.1812 DIHED = 18.2675 1-4 NB = 11.6634 1-4 EEL = 16.4864 VDWAALS = 2115.5169 EELEC = -16470.5405 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.9673 VIRIAL = 1353.3461 VOLUME = 45600.6088 Density = 0.9903 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80037 0.00000 wrapping first mol.: 0.00000 -35.80037 0.00000 NSTEP = 434000 TIME(PS) = 2868.000 TEMP(K) = 302.96 PRESS = -494.3 Etot = -11556.6592 EKtot = 2730.8936 EPtot = -14287.5527 BOND = 1.9267 ANGLE = 10.3356 DIHED = 17.9965 1-4 NB = 13.2816 1-4 EEL = 16.3240 VDWAALS = 2017.4973 EELEC = -16364.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.7942 VIRIAL = 1855.5048 VOLUME = 45885.1394 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.77384 0.00000 wrapping first mol.: 0.00000 -35.77384 0.00000 NSTEP = 435000 TIME(PS) = 2870.000 TEMP(K) = 298.53 PRESS = -46.4 Etot = -11612.4999 EKtot = 2690.9585 EPtot = -14303.4584 BOND = 4.2710 ANGLE = 20.7816 DIHED = 18.7901 1-4 NB = 11.3408 1-4 EEL = 17.4092 VDWAALS = 2117.3161 EELEC = -16493.3672 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.6740 VIRIAL = 1407.5309 VOLUME = 45782.2903 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.85687 0.00000 wrapping first mol.: 0.00000 -35.85687 0.00000 NSTEP = 436000 TIME(PS) = 2872.000 TEMP(K) = 299.28 PRESS = -81.0 Etot = -11579.8201 EKtot = 2697.6563 EPtot = -14277.4763 BOND = 6.9962 ANGLE = 10.1793 DIHED = 17.7669 1-4 NB = 10.5722 1-4 EEL = 18.1596 VDWAALS = 2111.6702 EELEC = -16452.8207 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.7103 VIRIAL = 1432.3559 VOLUME = 46101.8975 Density = 0.9795 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.81999 0.00000 wrapping first mol.: 0.00000 -35.81999 0.00000 NSTEP = 437000 TIME(PS) = 2874.000 TEMP(K) = 303.60 PRESS = 208.8 Etot = -11589.1882 EKtot = 2736.5781 EPtot = -14325.7663 BOND = 2.3746 ANGLE = 15.5226 DIHED = 18.3412 1-4 NB = 15.7720 1-4 EEL = 17.4686 VDWAALS = 2203.3226 EELEC = -16598.5680 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.0241 VIRIAL = 1129.7886 VOLUME = 45959.1976 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.74821 0.00000 wrapping first mol.: 0.00000 -35.74821 0.00000 NSTEP = 438000 TIME(PS) = 2876.000 TEMP(K) = 299.50 PRESS = 31.7 Etot = -11522.2166 EKtot = 2699.6479 EPtot = -14221.8645 BOND = 15.0292 ANGLE = 21.5970 DIHED = 16.9952 1-4 NB = 7.8412 1-4 EEL = 17.1465 VDWAALS = 2106.8643 EELEC = -16407.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.7011 VIRIAL = 1305.4194 VOLUME = 45683.8268 Density = 0.9885 ------------------------------------------------------------------------------ NSTEP = 439000 TIME(PS) = 2878.000 TEMP(K) = 301.98 PRESS = 184.8 Etot = -11573.6400 EKtot = 2722.0188 EPtot = -14295.6588 BOND = 6.0848 ANGLE = 12.2849 DIHED = 17.2697 1-4 NB = 12.5394 1-4 EEL = 17.4570 VDWAALS = 2159.9353 EELEC = -16521.2300 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.7472 VIRIAL = 1159.1865 VOLUME = 45756.6945 Density = 0.9869 ------------------------------------------------------------------------------ NSTEP = 440000 TIME(PS) = 2880.000 TEMP(K) = 300.83 PRESS = -357.3 Etot = -11636.7041 EKtot = 2711.6226 EPtot = -14348.3266 BOND = 6.1011 ANGLE = 15.0185 DIHED = 17.5000 1-4 NB = 11.3673 1-4 EEL = 16.5730 VDWAALS = 2077.4434 EELEC = -16492.3299 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.5356 VIRIAL = 1692.3964 VOLUME = 45738.1032 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.77535 0.00000 wrapping first mol.: 0.00000 -35.77535 0.00000 NSTEP = 441000 TIME(PS) = 2882.000 TEMP(K) = 296.40 PRESS = -184.1 Etot = -11665.7193 EKtot = 2671.7617 EPtot = -14337.4810 BOND = 4.5738 ANGLE = 15.6913 DIHED = 17.3580 1-4 NB = 12.2041 1-4 EEL = 17.5974 VDWAALS = 2115.5674 EELEC = -16520.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.6318 VIRIAL = 1502.6629 VOLUME = 45788.3887 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.77773 0.00000 wrapping first mol.: 0.00000 -35.77773 0.00000 NSTEP = 442000 TIME(PS) = 2884.000 TEMP(K) = 306.62 PRESS = 301.3 Etot = -11482.4007 EKtot = 2763.8271 EPtot = -14246.2278 BOND = 5.5945 ANGLE = 15.2705 DIHED = 17.4546 1-4 NB = 9.9835 1-4 EEL = 16.5377 VDWAALS = 2155.4766 EELEC = -16466.5452 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1389.2049 VIRIAL = 1091.3049 VOLUME = 45796.5112 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78989 0.00000 wrapping first mol.: 0.00000 -35.78989 0.00000 NSTEP = 443000 TIME(PS) = 2886.000 TEMP(K) = 301.56 PRESS = -255.6 Etot = -11548.0536 EKtot = 2718.2324 EPtot = -14266.2861 BOND = 4.9475 ANGLE = 16.5453 DIHED = 18.6014 1-4 NB = 10.4481 1-4 EEL = 17.1414 VDWAALS = 2071.5156 EELEC = -16405.4854 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.7538 VIRIAL = 1590.7179 VOLUME = 45844.3716 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79152 0.00000 wrapping first mol.: 0.00000 -35.79152 0.00000 NSTEP = 444000 TIME(PS) = 2888.000 TEMP(K) = 302.49 PRESS = 123.9 Etot = -11558.6094 EKtot = 2726.6204 EPtot = -14285.2298 BOND = 6.7136 ANGLE = 10.1956 DIHED = 17.4736 1-4 NB = 12.9233 1-4 EEL = 18.4031 VDWAALS = 2159.6875 EELEC = -16510.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.9202 VIRIAL = 1219.3106 VOLUME = 45849.8444 Density = 0.9849 ------------------------------------------------------------------------------ NSTEP = 445000 TIME(PS) = 2890.000 TEMP(K) = 298.93 PRESS = -452.8 Etot = -11561.5131 EKtot = 2694.5132 EPtot = -14256.0263 BOND = 7.9757 ANGLE = 14.4628 DIHED = 18.1265 1-4 NB = 9.1726 1-4 EEL = 16.9969 VDWAALS = 2028.9732 EELEC = -16351.7340 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.5010 VIRIAL = 1763.1716 VOLUME = 45996.2568 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80716 0.00000 wrapping first mol.: 0.00000 -35.80716 0.00000 NSTEP = 446000 TIME(PS) = 2892.000 TEMP(K) = 299.13 PRESS = 167.1 Etot = -11591.4828 EKtot = 2696.3074 EPtot = -14287.7901 BOND = 6.5015 ANGLE = 14.6740 DIHED = 18.0095 1-4 NB = 10.5715 1-4 EEL = 18.2234 VDWAALS = 2164.3292 EELEC = -16520.0992 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.8440 VIRIAL = 1206.1602 VOLUME = 45909.9002 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.86299 0.00000 wrapping first mol.: 0.00000 -35.86299 0.00000 NSTEP = 447000 TIME(PS) = 2894.000 TEMP(K) = 311.37 PRESS = -515.5 Etot = -11458.1575 EKtot = 2806.6353 EPtot = -14264.7928 BOND = 4.3536 ANGLE = 18.0731 DIHED = 19.1074 1-4 NB = 12.2458 1-4 EEL = 17.1787 VDWAALS = 2017.2874 EELEC = -16353.0388 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1386.9024 VIRIAL = 1900.3272 VOLUME = 46126.3785 Density = 0.9790 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.85178 0.00000 wrapping first mol.: 0.00000 -35.85178 0.00000 NSTEP = 448000 TIME(PS) = 2896.000 TEMP(K) = 299.44 PRESS = 185.7 Etot = -11565.9580 EKtot = 2699.1262 EPtot = -14265.0843 BOND = 4.6301 ANGLE = 14.3288 DIHED = 18.0107 1-4 NB = 11.9760 1-4 EEL = 17.0226 VDWAALS = 2183.0315 EELEC = -16514.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.2532 VIRIAL = 1159.5105 VOLUME = 46081.7252 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.82726 0.00000 wrapping first mol.: 0.00000 -35.82726 0.00000 NSTEP = 449000 TIME(PS) = 2898.000 TEMP(K) = 294.68 PRESS = 131.0 Etot = -11626.1396 EKtot = 2656.2500 EPtot = -14282.3896 BOND = 5.3453 ANGLE = 9.7282 DIHED = 18.6849 1-4 NB = 14.2576 1-4 EEL = 15.7003 VDWAALS = 2159.5965 EELEC = -16505.7025 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.9939 VIRIAL = 1210.9132 VOLUME = 45987.3230 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.82984 0.00000 wrapping first mol.: 0.00000 -35.82984 0.00000 NSTEP = 450000 TIME(PS) = 2900.000 TEMP(K) = 304.20 PRESS = -309.5 Etot = -11539.9646 EKtot = 2742.0164 EPtot = -14281.9810 BOND = 5.4578 ANGLE = 16.9323 DIHED = 17.3656 1-4 NB = 11.0591 1-4 EEL = 15.7093 VDWAALS = 2070.6347 EELEC = -16419.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.9707 VIRIAL = 1653.3746 VOLUME = 45998.1644 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.77012 0.00000 wrapping first mol.: 0.00000 -35.77012 0.00000 NSTEP = 451000 TIME(PS) = 2902.000 TEMP(K) = 302.60 PRESS = 50.1 Etot = -11616.1747 EKtot = 2727.5940 EPtot = -14343.7687 BOND = 7.1385 ANGLE = 18.3673 DIHED = 17.8213 1-4 NB = 13.1813 1-4 EEL = 17.5749 VDWAALS = 2142.6963 EELEC = -16560.5484 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.1873 VIRIAL = 1308.6692 VOLUME = 45767.8369 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.80439 0.00000 wrapping first mol.: 0.00000 -35.80439 0.00000 NSTEP = 452000 TIME(PS) = 2904.000 TEMP(K) = 296.88 PRESS = -20.5 Etot = -11576.5202 EKtot = 2676.0388 EPtot = -14252.5590 BOND = 3.5374 ANGLE = 18.1574 DIHED = 18.5583 1-4 NB = 11.1091 1-4 EEL = 17.3579 VDWAALS = 2113.0399 EELEC = -16434.3190 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.8734 VIRIAL = 1329.1800 VOLUME = 45899.6200 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78955 0.00000 wrapping first mol.: 0.00000 -35.78955 0.00000 NSTEP = 453000 TIME(PS) = 2906.000 TEMP(K) = 298.48 PRESS = -343.0 Etot = -11573.0216 EKtot = 2690.5002 EPtot = -14263.5218 BOND = 5.4086 ANGLE = 14.2337 DIHED = 18.3199 1-4 NB = 11.0020 1-4 EEL = 15.2312 VDWAALS = 2043.7479 EELEC = -16371.4651 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.1268 VIRIAL = 1680.6666 VOLUME = 45843.2649 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.81240 0.00000 wrapping first mol.: 0.00000 -35.81240 0.00000 NSTEP = 454000 TIME(PS) = 2908.000 TEMP(K) = 310.42 PRESS = 461.4 Etot = -11393.6012 EKtot = 2798.0784 EPtot = -14191.6796 BOND = 4.4667 ANGLE = 13.0699 DIHED = 18.5063 1-4 NB = 13.8322 1-4 EEL = 17.5297 VDWAALS = 2165.5987 EELEC = -16424.6831 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1397.0959 VIRIAL = 939.5046 VOLUME = 45929.4508 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.82878 0.00000 wrapping first mol.: 0.00000 -35.82878 0.00000 NSTEP = 455000 TIME(PS) = 2910.000 TEMP(K) = 298.71 PRESS = 10.7 Etot = -11546.5807 EKtot = 2692.5774 EPtot = -14239.1581 BOND = 7.9042 ANGLE = 11.2122 DIHED = 18.1852 1-4 NB = 10.7851 1-4 EEL = 17.0121 VDWAALS = 2118.3331 EELEC = -16422.5899 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.0814 VIRIAL = 1344.4885 VOLUME = 45993.4511 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.77165 0.00000 wrapping first mol.: 0.00000 -35.77165 0.00000 NSTEP = 456000 TIME(PS) = 2912.000 TEMP(K) = 298.34 PRESS = -274.5 Etot = -11574.7842 EKtot = 2689.1702 EPtot = -14263.9543 BOND = 6.9522 ANGLE = 19.9068 DIHED = 17.5762 1-4 NB = 11.5330 1-4 EEL = 16.6820 VDWAALS = 2059.3197 EELEC = -16395.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.8667 VIRIAL = 1590.1310 VOLUME = 45774.3682 Density = 0.9865 ------------------------------------------------------------------------------ NSTEP = 457000 TIME(PS) = 2914.000 TEMP(K) = 306.77 PRESS = 175.9 Etot = -11433.3582 EKtot = 2765.1948 EPtot = -14198.5530 BOND = 5.0514 ANGLE = 17.8576 DIHED = 17.3012 1-4 NB = 11.7300 1-4 EEL = 16.4576 VDWAALS = 2107.1587 EELEC = -16374.1094 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1404.9294 VIRIAL = 1230.7871 VOLUME = 45858.7849 Density = 0.9847 ------------------------------------------------------------------------------ NSTEP = 458000 TIME(PS) = 2916.000 TEMP(K) = 293.71 PRESS = -111.0 Etot = -11673.9683 EKtot = 2647.4387 EPtot = -14321.4070 BOND = 6.4821 ANGLE = 15.9876 DIHED = 18.3948 1-4 NB = 10.8800 1-4 EEL = 16.5678 VDWAALS = 2137.0958 EELEC = -16526.8153 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.1602 VIRIAL = 1434.1917 VOLUME = 45896.5120 Density = 0.9839 ------------------------------------------------------------------------------ NSTEP = 459000 TIME(PS) = 2918.000 TEMP(K) = 302.56 PRESS = -132.5 Etot = -11573.6350 EKtot = 2727.2285 EPtot = -14300.8635 BOND = 4.9931 ANGLE = 13.3865 DIHED = 18.0602 1-4 NB = 10.7272 1-4 EEL = 17.2332 VDWAALS = 2089.3916 EELEC = -16454.6553 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.4344 VIRIAL = 1502.5449 VOLUME = 45836.3130 Density = 0.9852 ------------------------------------------------------------------------------ NSTEP = 460000 TIME(PS) = 2920.000 TEMP(K) = 293.52 PRESS = -248.4 Etot = -11584.8557 EKtot = 2645.7983 EPtot = -14230.6540 BOND = 2.3882 ANGLE = 13.0757 DIHED = 17.3876 1-4 NB = 10.5401 1-4 EEL = 15.8401 VDWAALS = 2051.8498 EELEC = -16341.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.2027 VIRIAL = 1555.7637 VOLUME = 45793.7034 Density = 0.9861 ------------------------------------------------------------------------------ NSTEP = 461000 TIME(PS) = 2922.000 TEMP(K) = 303.24 PRESS = -151.1 Etot = -11583.0324 EKtot = 2733.3799 EPtot = -14316.4123 BOND = 4.7398 ANGLE = 13.5640 DIHED = 18.1356 1-4 NB = 11.4734 1-4 EEL = 17.0545 VDWAALS = 2119.4450 EELEC = -16500.8246 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.3697 VIRIAL = 1469.1865 VOLUME = 45914.4884 Density = 0.9835 ------------------------------------------------------------------------------ NSTEP = 462000 TIME(PS) = 2924.000 TEMP(K) = 299.33 PRESS = -135.2 Etot = -11632.7476 EKtot = 2698.1514 EPtot = -14330.8990 BOND = 5.3229 ANGLE = 12.0451 DIHED = 18.9261 1-4 NB = 12.2358 1-4 EEL = 18.0573 VDWAALS = 2115.0230 EELEC = -16512.5093 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.6383 VIRIAL = 1442.4029 VOLUME = 45837.3764 Density = 0.9852 ------------------------------------------------------------------------------ NSTEP = 463000 TIME(PS) = 2926.000 TEMP(K) = 311.25 PRESS = -39.4 Etot = -11429.5807 EKtot = 2805.6167 EPtot = -14235.1974 BOND = 5.2407 ANGLE = 18.8389 DIHED = 18.7970 1-4 NB = 11.9536 1-4 EEL = 17.4885 VDWAALS = 2072.2290 EELEC = -16379.7452 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1425.0923 VIRIAL = 1464.0921 VOLUME = 45836.7032 Density = 0.9852 ------------------------------------------------------------------------------ NSTEP = 464000 TIME(PS) = 2928.000 TEMP(K) = 308.74 PRESS = 84.5 Etot = -11414.7852 EKtot = 2782.9434 EPtot = -14197.7285 BOND = 4.2462 ANGLE = 17.8991 DIHED = 16.9879 1-4 NB = 12.4515 1-4 EEL = 17.0925 VDWAALS = 2106.7293 EELEC = -16373.1351 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1408.6901 VIRIAL = 1324.5867 VOLUME = 46096.3738 Density = 0.9796 ------------------------------------------------------------------------------ wrapping first mol.: -35.82483 0.00000 0.00000 wrapping first mol.: -35.82483 0.00000 0.00000 NSTEP = 465000 TIME(PS) = 2930.000 TEMP(K) = 300.55 PRESS = 309.2 Etot = -11503.1349 EKtot = 2709.1187 EPtot = -14212.2536 BOND = 4.2681 ANGLE = 9.5694 DIHED = 17.4926 1-4 NB = 10.5300 1-4 EEL = 16.8037 VDWAALS = 2172.6479 EELEC = -16443.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.7761 VIRIAL = 1024.7919 VOLUME = 45977.6276 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.79510 -35.79510 0.00000 wrapping first mol.: -35.79510 -35.79510 0.00000 NSTEP = 466000 TIME(PS) = 2932.000 TEMP(K) = 298.03 PRESS = -214.0 Etot = -11633.6343 EKtot = 2686.4255 EPtot = -14320.0599 BOND = 4.2029 ANGLE = 13.9584 DIHED = 17.3925 1-4 NB = 11.9796 1-4 EEL = 17.3081 VDWAALS = 2114.4169 EELEC = -16499.3181 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.7785 VIRIAL = 1537.7432 VOLUME = 45864.3082 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.77979 -35.77979 0.00000 wrapping first mol.: -35.77979 -35.77979 0.00000 NSTEP = 467000 TIME(PS) = 2934.000 TEMP(K) = 295.80 PRESS = -95.3 Etot = -11605.4040 EKtot = 2666.3105 EPtot = -14271.7146 BOND = 6.9429 ANGLE = 11.2751 DIHED = 17.0251 1-4 NB = 10.3304 1-4 EEL = 16.7661 VDWAALS = 2093.8999 EELEC = -16427.9541 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.0972 VIRIAL = 1457.3110 VOLUME = 45805.2292 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78453 0.00000 wrapping first mol.: 0.00000 -35.78453 0.00000 NSTEP = 468000 TIME(PS) = 2936.000 TEMP(K) = 299.18 PRESS = 152.8 Etot = -11651.3913 EKtot = 2696.7971 EPtot = -14348.1884 BOND = 2.6371 ANGLE = 12.4428 DIHED = 18.4653 1-4 NB = 11.5301 1-4 EEL = 17.7807 VDWAALS = 2180.5381 EELEC = -16591.5826 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1401.1318 VIRIAL = 1249.9575 VOLUME = 45822.9488 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.74963 0.00000 wrapping first mol.: 0.00000 -35.74963 0.00000 NSTEP = 469000 TIME(PS) = 2938.000 TEMP(K) = 293.89 PRESS = 67.7 Etot = -11623.4015 EKtot = 2649.0750 EPtot = -14272.4765 BOND = 8.7182 ANGLE = 16.9177 DIHED = 17.5836 1-4 NB = 10.5136 1-4 EEL = 18.6333 VDWAALS = 2118.1583 EELEC = -16463.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1290.7091 VIRIAL = 1223.9340 VOLUME = 45689.1735 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.73176 0.00000 wrapping first mol.: 0.00000 -35.73176 0.00000 NSTEP = 470000 TIME(PS) = 2940.000 TEMP(K) = 298.51 PRESS = -133.5 Etot = -11579.4778 EKtot = 2690.7200 EPtot = -14270.1978 BOND = 7.7703 ANGLE = 15.1285 DIHED = 18.1310 1-4 NB = 11.3309 1-4 EEL = 16.7235 VDWAALS = 2089.5684 EELEC = -16428.8504 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.4987 VIRIAL = 1478.0096 VOLUME = 45621.1153 Density = 0.9898 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78179 0.00000 wrapping first mol.: 0.00000 -35.78179 0.00000 NSTEP = 471000 TIME(PS) = 2942.000 TEMP(K) = 304.34 PRESS = 172.8 Etot = -11546.2556 EKtot = 2743.2598 EPtot = -14289.5153 BOND = 7.8770 ANGLE = 10.1890 DIHED = 16.7208 1-4 NB = 12.4869 1-4 EEL = 18.8598 VDWAALS = 2155.3458 EELEC = -16510.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1398.9127 VIRIAL = 1227.9389 VOLUME = 45812.3912 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.78324 0.00000 wrapping first mol.: 0.00000 -35.78324 0.00000 NSTEP = 472000 TIME(PS) = 2944.000 TEMP(K) = 298.72 PRESS = 76.2 Etot = -11580.1232 EKtot = 2692.5979 EPtot = -14272.7211 BOND = 6.9877 ANGLE = 16.1473 DIHED = 18.2277 1-4 NB = 10.9144 1-4 EEL = 18.4091 VDWAALS = 2123.8310 EELEC = -16467.2384 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.0343 VIRIAL = 1253.6927 VOLUME = 45818.1396 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.84924 0.00000 wrapping first mol.: 0.00000 -35.84924 0.00000 NSTEP = 473000 TIME(PS) = 2946.000 TEMP(K) = 302.20 PRESS = 360.3 Etot = -11480.5061 EKtot = 2724.0300 EPtot = -14204.5362 BOND = 4.3340 ANGLE = 10.7859 DIHED = 17.3696 1-4 NB = 10.7019 1-4 EEL = 17.9269 VDWAALS = 2154.3218 EELEC = -16419.9762 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.4897 VIRIAL = 992.0547 VOLUME = 46071.5537 Density = 0.9802 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.86009 0.00000 wrapping first mol.: 0.00000 -35.86009 0.00000 NSTEP = 474000 TIME(PS) = 2948.000 TEMP(K) = 301.12 PRESS = 564.1 Etot = -11564.1950 EKtot = 2714.2749 EPtot = -14278.4699 BOND = 2.4417 ANGLE = 14.4776 DIHED = 17.8937 1-4 NB = 10.5089 1-4 EEL = 16.8216 VDWAALS = 2273.4742 EELEC = -16614.0875 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.8072 VIRIAL = 778.1364 VOLUME = 46112.9903 Density = 0.9793 ------------------------------------------------------------------------------ wrapping first mol.: 0.00000 -35.79396 0.00000 wrapping first mol.: 0.00000 -35.79396 0.00000 NSTEP = 475000 TIME(PS) = 2950.000 TEMP(K) = 304.53 PRESS = -262.2 Etot = -11488.6416 EKtot = 2744.9844 EPtot = -14233.6259 BOND = 4.6942 ANGLE = 14.5887 DIHED = 18.7407 1-4 NB = 12.5842 1-4 EEL = 17.5213 VDWAALS = 2057.4445 EELEC = -16359.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.6874 VIRIAL = 1621.2775 VOLUME = 45860.0203 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.80371 -35.80371 0.00000 wrapping first mol.: -35.80371 -35.80371 0.00000 NSTEP = 476000 TIME(PS) = 2952.000 TEMP(K) = 295.50 PRESS = 56.6 Etot = -11577.3180 EKtot = 2663.6055 EPtot = -14240.9235 BOND = 5.1013 ANGLE = 12.4221 DIHED = 18.0002 1-4 NB = 12.9233 1-4 EEL = 16.8769 VDWAALS = 2127.4261 EELEC = -16433.6735 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.7121 VIRIAL = 1274.6324 VOLUME = 45896.8514 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.85392 -35.85392 0.00000 wrapping first mol.: -35.85392 -35.85392 0.00000 NSTEP = 477000 TIME(PS) = 2954.000 TEMP(K) = 294.27 PRESS = 459.8 Etot = -11503.7136 EKtot = 2652.5540 EPtot = -14156.2675 BOND = 9.0711 ANGLE = 13.5351 DIHED = 18.9103 1-4 NB = 8.3726 1-4 EEL = 16.6040 VDWAALS = 2191.1045 EELEC = -16413.8651 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1306.1514 VIRIAL = 848.5890 VOLUME = 46089.4001 Density = 0.9798 ------------------------------------------------------------------------------ wrapping first mol.: -35.80744 -35.80744 0.00000 wrapping first mol.: -35.80744 -35.80744 0.00000 NSTEP = 478000 TIME(PS) = 2956.000 TEMP(K) = 301.97 PRESS = 240.2 Etot = -11541.8018 EKtot = 2721.9187 EPtot = -14263.7205 BOND = 6.1199 ANGLE = 14.4206 DIHED = 18.2050 1-4 NB = 9.5579 1-4 EEL = 16.6337 VDWAALS = 2144.9494 EELEC = -16473.6070 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.2153 VIRIAL = 1139.0773 VOLUME = 45910.8351 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.84297 -35.84297 0.00000 wrapping first mol.: -35.84297 -35.84297 0.00000 NSTEP = 479000 TIME(PS) = 2958.000 TEMP(K) = 303.35 PRESS = -5.1 Etot = -11550.4815 EKtot = 2734.4092 EPtot = -14284.8907 BOND = 4.1541 ANGLE = 11.2319 DIHED = 17.5198 1-4 NB = 10.8917 1-4 EEL = 16.6005 VDWAALS = 2141.2850 EELEC = -16486.5737 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.7439 VIRIAL = 1342.8061 VOLUME = 46048.1462 Density = 0.9807 ------------------------------------------------------------------------------ wrapping first mol.: -35.86329 -35.86329 0.00000 wrapping first mol.: -35.86329 -35.86329 0.00000 NSTEP = 480000 TIME(PS) = 2960.000 TEMP(K) = 300.49 PRESS = 95.7 Etot = -11730.8143 EKtot = 2708.6226 EPtot = -14439.4369 BOND = 1.6290 ANGLE = 16.3502 DIHED = 18.5534 1-4 NB = 11.8198 1-4 EEL = 16.3090 VDWAALS = 2202.4662 EELEC = -16706.5645 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.4135 VIRIAL = 1274.0806 VOLUME = 46126.3049 Density = 0.9790 ------------------------------------------------------------------------------ wrapping first mol.: -35.82575 -35.82575 0.00000 wrapping first mol.: -35.82575 -35.82575 0.00000 NSTEP = 481000 TIME(PS) = 2962.000 TEMP(K) = 296.60 PRESS = -313.6 Etot = -11597.0411 EKtot = 2673.4883 EPtot = -14270.5294 BOND = 4.0167 ANGLE = 13.1847 DIHED = 17.7171 1-4 NB = 12.3459 1-4 EEL = 15.8639 VDWAALS = 2065.1387 EELEC = -16398.7963 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.6269 VIRIAL = 1657.0050 VOLUME = 45982.4501 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.82261 -35.82261 0.00000 wrapping first mol.: -35.82261 -35.82261 0.00000 NSTEP = 482000 TIME(PS) = 2964.000 TEMP(K) = 302.81 PRESS = -20.7 Etot = -11396.6406 EKtot = 2729.4705 EPtot = -14126.1111 BOND = 5.9086 ANGLE = 14.6551 DIHED = 18.4744 1-4 NB = 11.9138 1-4 EEL = 16.5986 VDWAALS = 2072.6142 EELEC = -16266.2758 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.6120 VIRIAL = 1393.1726 VOLUME = 45969.7313 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.80201 -35.80201 0.00000 wrapping first mol.: -35.80201 -35.80201 0.00000 NSTEP = 483000 TIME(PS) = 2966.000 TEMP(K) = 304.14 PRESS = -79.5 Etot = -11456.7839 EKtot = 2741.4790 EPtot = -14198.2629 BOND = 6.2622 ANGLE = 9.9488 DIHED = 17.8036 1-4 NB = 11.7221 1-4 EEL = 17.4347 VDWAALS = 2077.5753 EELEC = -16339.0096 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.5817 VIRIAL = 1455.3794 VOLUME = 45890.6171 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.78161 -35.78161 0.00000 wrapping first mol.: -35.78161 -35.78161 0.00000 NSTEP = 484000 TIME(PS) = 2968.000 TEMP(K) = 311.67 PRESS = 18.7 Etot = -11368.5593 EKtot = 2809.3655 EPtot = -14177.9248 BOND = 1.7011 ANGLE = 8.8375 DIHED = 18.1002 1-4 NB = 12.7393 1-4 EEL = 18.6187 VDWAALS = 2057.5299 EELEC = -16295.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1405.3012 VIRIAL = 1386.8249 VOLUME = 45812.0106 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.87945 -35.87945 0.00000 wrapping first mol.: -35.87945 -35.87945 0.00000 NSTEP = 485000 TIME(PS) = 2970.000 TEMP(K) = 304.15 PRESS = 513.3 Etot = -11470.4651 EKtot = 2741.5435 EPtot = -14212.0085 BOND = 3.8730 ANGLE = 13.0049 DIHED = 17.4477 1-4 NB = 12.9629 1-4 EEL = 18.2427 VDWAALS = 2223.1141 EELEC = -16500.6538 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.5665 VIRIAL = 859.6363 VOLUME = 46187.8133 Density = 0.9777 ------------------------------------------------------------------------------ wrapping first mol.: -35.84610 -35.84610 0.00000 wrapping first mol.: -35.84610 -35.84610 0.00000 NSTEP = 486000 TIME(PS) = 2972.000 TEMP(K) = 308.11 PRESS = -263.2 Etot = -11541.0611 EKtot = 2777.3066 EPtot = -14318.3677 BOND = 4.8618 ANGLE = 13.7240 DIHED = 17.1862 1-4 NB = 14.5259 1-4 EEL = 17.5001 VDWAALS = 2073.4003 EELEC = -16459.5659 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1391.7197 VIRIAL = 1653.4276 VOLUME = 46060.7492 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -35.83507 -35.83507 0.00000 wrapping first mol.: -35.83507 -35.83507 0.00000 NSTEP = 487000 TIME(PS) = 2974.000 TEMP(K) = 299.19 PRESS = 158.1 Etot = -11646.0605 EKtot = 2696.8940 EPtot = -14342.9545 BOND = 4.4883 ANGLE = 12.0827 DIHED = 18.1830 1-4 NB = 12.7108 1-4 EEL = 16.5669 VDWAALS = 2206.1652 EELEC = -16613.1514 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.9800 VIRIAL = 1177.8564 VOLUME = 46017.3732 Density = 0.9813 ------------------------------------------------------------------------------ wrapping first mol.: -35.81146 -35.81146 0.00000 wrapping first mol.: -35.81146 -35.81146 0.00000 NSTEP = 488000 TIME(PS) = 2976.000 TEMP(K) = 301.25 PRESS = -146.0 Etot = -11596.8508 EKtot = 2715.4124 EPtot = -14312.2632 BOND = 6.4419 ANGLE = 17.3757 DIHED = 17.6658 1-4 NB = 10.3746 1-4 EEL = 16.3894 VDWAALS = 2124.2549 EELEC = -16504.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.3328 VIRIAL = 1510.1107 VOLUME = 45927.0838 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.83774 -35.83774 0.00000 wrapping first mol.: -35.83774 -35.83774 0.00000 NSTEP = 489000 TIME(PS) = 2978.000 TEMP(K) = 295.88 PRESS = -386.1 Etot = -11639.6649 EKtot = 2667.0066 EPtot = -14306.6715 BOND = 5.2520 ANGLE = 11.8371 DIHED = 18.5558 1-4 NB = 11.6279 1-4 EEL = 17.2678 VDWAALS = 2055.5527 EELEC = -16426.7648 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.3618 VIRIAL = 1739.0487 VOLUME = 46028.7836 Density = 0.9811 ------------------------------------------------------------------------------ wrapping first mol.: -35.82170 -35.82170 0.00000 wrapping first mol.: -35.82170 -35.82170 0.00000 NSTEP = 490000 TIME(PS) = 2980.000 TEMP(K) = 301.40 PRESS = -166.2 Etot = -11573.2042 EKtot = 2716.8110 EPtot = -14290.0153 BOND = 1.6014 ANGLE = 11.8032 DIHED = 18.7267 1-4 NB = 12.7558 1-4 EEL = 15.6429 VDWAALS = 2084.7973 EELEC = -16435.3426 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.1892 VIRIAL = 1543.1355 VOLUME = 45966.5585 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.81712 -35.81712 0.00000 wrapping first mol.: -35.81712 -35.81712 0.00000 NSTEP = 491000 TIME(PS) = 2982.000 TEMP(K) = 299.27 PRESS = -430.6 Etot = -11507.6717 EKtot = 2697.5850 EPtot = -14205.2566 BOND = 3.2395 ANGLE = 14.8794 DIHED = 17.9932 1-4 NB = 11.8419 1-4 EEL = 16.7350 VDWAALS = 2007.1127 EELEC = -16277.0583 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.9005 VIRIAL = 1779.1138 VOLUME = 45949.4719 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -35.82558 -35.82558 0.00000 wrapping first mol.: -35.82558 -35.82558 0.00000 NSTEP = 492000 TIME(PS) = 2984.000 TEMP(K) = 298.87 PRESS = -95.1 Etot = -11644.9172 EKtot = 2694.0059 EPtot = -14338.9230 BOND = 1.9326 ANGLE = 13.1459 DIHED = 17.8869 1-4 NB = 14.2962 1-4 EEL = 17.3559 VDWAALS = 2120.4414 EELEC = -16523.9820 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.9605 VIRIAL = 1407.4115 VOLUME = 45981.3222 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.80909 -35.80909 0.00000 wrapping first mol.: -35.80909 -35.80909 0.00000 NSTEP = 493000 TIME(PS) = 2986.000 TEMP(K) = 307.98 PRESS = -64.6 Etot = -11520.6620 EKtot = 2776.0625 EPtot = -14296.7245 BOND = 2.2244 ANGLE = 12.5113 DIHED = 18.4801 1-4 NB = 12.2694 1-4 EEL = 16.6864 VDWAALS = 2094.5402 EELEC = -16453.4363 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1393.1918 VIRIAL = 1457.2145 VOLUME = 45917.8238 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.81275 -35.81275 0.00000 wrapping first mol.: -35.81275 -35.81275 0.00000 NSTEP = 494000 TIME(PS) = 2988.000 TEMP(K) = 292.22 PRESS = -116.5 Etot = -11756.8357 EKtot = 2634.0483 EPtot = -14390.8841 BOND = 6.8676 ANGLE = 17.6446 DIHED = 18.7587 1-4 NB = 10.0133 1-4 EEL = 14.7571 VDWAALS = 2154.3025 EELEC = -16613.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1270.9016 VIRIAL = 1386.3886 VOLUME = 45931.9838 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.83308 -35.83308 0.00000 wrapping first mol.: -35.83308 -35.83308 0.00000 NSTEP = 495000 TIME(PS) = 2990.000 TEMP(K) = 300.28 PRESS = 235.0 Etot = -11665.8338 EKtot = 2706.6873 EPtot = -14372.5211 BOND = 8.3408 ANGLE = 22.1317 DIHED = 18.6434 1-4 NB = 13.1924 1-4 EEL = 17.5733 VDWAALS = 2225.2164 EELEC = -16677.6191 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.0950 VIRIAL = 1085.6458 VOLUME = 46009.5252 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.85156 0.00000 0.00000 wrapping first mol.: -35.85156 0.00000 0.00000 NSTEP = 496000 TIME(PS) = 2992.000 TEMP(K) = 295.57 PRESS = 335.6 Etot = -11514.0933 EKtot = 2664.2188 EPtot = -14178.3120 BOND = 2.6115 ANGLE = 16.9981 DIHED = 17.4023 1-4 NB = 14.3178 1-4 EEL = 16.5153 VDWAALS = 2171.9127 EELEC = -16418.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.4146 VIRIAL = 982.5286 VOLUME = 46080.5358 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: -35.85387 0.00000 0.00000 wrapping first mol.: -35.85387 0.00000 0.00000 NSTEP = 497000 TIME(PS) = 2994.000 TEMP(K) = 298.94 PRESS = -102.4 Etot = -11647.5940 EKtot = 2694.6558 EPtot = -14342.2498 BOND = 3.8309 ANGLE = 12.6056 DIHED = 17.5601 1-4 NB = 12.6720 1-4 EEL = 16.8268 VDWAALS = 2140.5900 EELEC = -16546.3351 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.3511 VIRIAL = 1467.2707 VOLUME = 46090.3601 Density = 0.9798 ------------------------------------------------------------------------------ wrapping first mol.: -35.84283 -35.84283 0.00000 wrapping first mol.: -35.84283 -35.84283 0.00000 NSTEP = 498000 TIME(PS) = 2996.000 TEMP(K) = 311.44 PRESS = 40.8 Etot = -11415.2046 EKtot = 2807.2693 EPtot = -14222.4739 BOND = 3.6784 ANGLE = 13.6510 DIHED = 17.8698 1-4 NB = 11.0897 1-4 EEL = 16.2261 VDWAALS = 2114.2342 EELEC = -16399.2230 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.8440 VIRIAL = 1338.3263 VOLUME = 46047.5065 Density = 0.9807 ------------------------------------------------------------------------------ wrapping first mol.: -35.78915 -35.78915 0.00000 wrapping first mol.: -35.78915 -35.78915 0.00000 NSTEP = 499000 TIME(PS) = 2998.000 TEMP(K) = 295.46 PRESS = 60.7 Etot = -11624.3264 EKtot = 2663.2275 EPtot = -14287.5539 BOND = 5.8248 ANGLE = 13.8603 DIHED = 17.0319 1-4 NB = 14.3570 1-4 EEL = 16.2105 VDWAALS = 2136.8440 EELEC = -16491.6824 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.3313 VIRIAL = 1259.2721 VOLUME = 45840.8797 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.79843 0.00000 0.00000 wrapping first mol.: -35.79843 0.00000 0.00000 NSTEP = 500000 TIME(PS) = 3000.000 TEMP(K) = 304.31 PRESS = 94.9 Etot = -11584.8725 EKtot = 2742.9927 EPtot = -14327.8652 BOND = 5.0577 ANGLE = 10.9856 DIHED = 18.6289 1-4 NB = 10.3896 1-4 EEL = 17.1875 VDWAALS = 2163.8799 EELEC = -16553.9944 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.2886 VIRIAL = 1247.3281 VOLUME = 45876.4783 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.82316 0.00000 0.00000 wrapping first mol.: -35.82316 0.00000 0.00000 NSTEP = 501000 TIME(PS) = 3002.000 TEMP(K) = 295.24 PRESS = 215.3 Etot = -11679.3871 EKtot = 2661.2964 EPtot = -14340.6835 BOND = 5.8323 ANGLE = 12.1409 DIHED = 18.4225 1-4 NB = 9.0986 1-4 EEL = 16.9922 VDWAALS = 2194.0789 EELEC = -16597.2489 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.6261 VIRIAL = 1126.8911 VOLUME = 45971.3634 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.84605 0.00000 0.00000 wrapping first mol.: -35.84605 0.00000 0.00000 NSTEP = 502000 TIME(PS) = 3004.000 TEMP(K) = 292.82 PRESS = -55.1 Etot = -11609.5806 EKtot = 2639.4248 EPtot = -14249.0054 BOND = 4.1478 ANGLE = 14.9405 DIHED = 17.4238 1-4 NB = 12.5397 1-4 EEL = 15.6845 VDWAALS = 2122.5369 EELEC = -16436.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.6617 VIRIAL = 1365.4736 VOLUME = 46060.1258 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -35.81028 0.00000 0.00000 wrapping first mol.: -35.81028 0.00000 0.00000 NSTEP = 503000 TIME(PS) = 3006.000 TEMP(K) = 298.15 PRESS = -264.4 Etot = -11538.2824 EKtot = 2687.4939 EPtot = -14225.7763 BOND = 6.9882 ANGLE = 15.7086 DIHED = 17.9732 1-4 NB = 10.2961 1-4 EEL = 16.0096 VDWAALS = 2056.3384 EELEC = -16349.0904 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.4541 VIRIAL = 1596.6334 VOLUME = 45922.7947 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.77199 0.00000 0.00000 wrapping first mol.: -35.77199 0.00000 0.00000 NSTEP = 504000 TIME(PS) = 3008.000 TEMP(K) = 293.79 PRESS = 234.3 Etot = -11605.6590 EKtot = 2648.2051 EPtot = -14253.8641 BOND = 2.2139 ANGLE = 11.4500 DIHED = 18.7192 1-4 NB = 13.3062 1-4 EEL = 16.3995 VDWAALS = 2166.1296 EELEC = -16482.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.4866 VIRIAL = 1079.9531 VOLUME = 45774.6295 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.80856 0.00000 0.00000 wrapping first mol.: -35.80856 0.00000 0.00000 NSTEP = 505000 TIME(PS) = 3010.000 TEMP(K) = 303.89 PRESS = -108.9 Etot = -11540.8862 EKtot = 2739.2319 EPtot = -14280.1181 BOND = 8.1094 ANGLE = 15.1613 DIHED = 17.6993 1-4 NB = 8.9096 1-4 EEL = 16.3105 VDWAALS = 2099.3297 EELEC = -16445.6378 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1387.4351 VIRIAL = 1495.4198 VOLUME = 45915.8755 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.81285 0.00000 0.00000 wrapping first mol.: -35.81285 0.00000 0.00000 NSTEP = 506000 TIME(PS) = 3012.000 TEMP(K) = 303.83 PRESS = 41.1 Etot = -11533.3664 EKtot = 2738.6792 EPtot = -14272.0456 BOND = 5.5776 ANGLE = 16.0910 DIHED = 18.2014 1-4 NB = 11.6015 1-4 EEL = 16.7438 VDWAALS = 2133.5574 EELEC = -16473.8183 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.8284 VIRIAL = 1317.0895 VOLUME = 45932.0728 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.81443 -35.81443 0.00000 wrapping first mol.: -35.81443 -35.81443 0.00000 NSTEP = 507000 TIME(PS) = 3014.000 TEMP(K) = 299.90 PRESS = 180.9 Etot = -11626.1333 EKtot = 2703.3125 EPtot = -14329.4458 BOND = 4.2911 ANGLE = 16.4647 DIHED = 18.1676 1-4 NB = 11.0159 1-4 EEL = 16.3291 VDWAALS = 2201.3703 EELEC = -16597.0845 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1317.2404 VIRIAL = 1137.8341 VOLUME = 45937.8590 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.81253 0.00000 0.00000 wrapping first mol.: -35.81253 0.00000 0.00000 NSTEP = 508000 TIME(PS) = 3016.000 TEMP(K) = 300.66 PRESS = -121.5 Etot = -11548.0248 EKtot = 2710.1211 EPtot = -14258.1459 BOND = 4.7497 ANGLE = 13.9569 DIHED = 18.4631 1-4 NB = 12.2585 1-4 EEL = 17.6659 VDWAALS = 2106.7552 EELEC = -16431.9952 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.6004 VIRIAL = 1453.0600 VOLUME = 45931.1462 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.78226 0.00000 0.00000 wrapping first mol.: -35.78226 0.00000 0.00000 NSTEP = 509000 TIME(PS) = 3018.000 TEMP(K) = 295.62 PRESS = -432.8 Etot = -11617.6263 EKtot = 2664.6960 EPtot = -14282.3223 BOND = 5.6734 ANGLE = 15.6483 DIHED = 17.2723 1-4 NB = 12.3371 1-4 EEL = 16.3541 VDWAALS = 2045.0799 EELEC = -16394.6873 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1285.6096 VIRIAL = 1713.7125 VOLUME = 45815.4131 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.73928 0.00000 0.00000 wrapping first mol.: -35.73928 0.00000 0.00000 NSTEP = 510000 TIME(PS) = 3020.000 TEMP(K) = 297.87 PRESS = -364.9 Etot = -11524.7081 EKtot = 2684.9800 EPtot = -14209.6881 BOND = 6.9438 ANGLE = 12.9689 DIHED = 18.2286 1-4 NB = 10.8761 1-4 EEL = 15.1522 VDWAALS = 1998.5989 EELEC = -16272.4566 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.7534 VIRIAL = 1739.4259 VOLUME = 45650.3939 Density = 0.9892 ------------------------------------------------------------------------------ wrapping first mol.: -35.77626 -35.77626 0.00000 wrapping first mol.: -35.77626 -35.77626 0.00000 NSTEP = 511000 TIME(PS) = 3022.000 TEMP(K) = 299.98 PRESS = -150.4 Etot = -11622.5004 EKtot = 2703.9668 EPtot = -14326.4672 BOND = 2.2001 ANGLE = 16.5138 DIHED = 17.5309 1-4 NB = 11.7655 1-4 EEL = 16.0882 VDWAALS = 2100.9479 EELEC = -16491.5136 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.7549 VIRIAL = 1490.4953 VOLUME = 45791.8101 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.80836 -35.80836 0.00000 wrapping first mol.: -35.80836 -35.80836 0.00000 NSTEP = 512000 TIME(PS) = 3024.000 TEMP(K) = 306.74 PRESS = 356.0 Etot = -11375.3488 EKtot = 2764.9312 EPtot = -14140.2799 BOND = 3.9867 ANGLE = 14.6418 DIHED = 17.8895 1-4 NB = 12.1396 1-4 EEL = 17.4649 VDWAALS = 2131.3468 EELEC = -16337.7493 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.7401 VIRIAL = 1014.8122 VOLUME = 45914.1398 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.81843 -35.81843 0.00000 wrapping first mol.: -35.81843 -35.81843 0.00000 NSTEP = 513000 TIME(PS) = 3026.000 TEMP(K) = 307.80 PRESS = -102.1 Etot = -11615.4726 EKtot = 2774.5210 EPtot = -14389.9936 BOND = 5.4040 ANGLE = 11.4141 DIHED = 18.0065 1-4 NB = 11.6572 1-4 EEL = 18.0117 VDWAALS = 2134.8351 EELEC = -16589.3221 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.3601 VIRIAL = 1491.6808 VOLUME = 45953.8155 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.87754 -35.87754 0.00000 wrapping first mol.: -35.87754 -35.87754 0.00000 NSTEP = 514000 TIME(PS) = 3028.000 TEMP(K) = 301.70 PRESS = 18.0 Etot = -11488.2566 EKtot = 2719.5054 EPtot = -14207.7620 BOND = 6.7401 ANGLE = 17.8108 DIHED = 18.6791 1-4 NB = 11.8580 1-4 EEL = 16.7096 VDWAALS = 2123.3609 EELEC = -16402.9203 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.5836 VIRIAL = 1347.6346 VOLUME = 46181.4667 Density = 0.9778 ------------------------------------------------------------------------------ wrapping first mol.: -35.80874 -35.80874 0.00000 wrapping first mol.: -35.80874 -35.80874 0.00000 NSTEP = 515000 TIME(PS) = 3030.000 TEMP(K) = 301.89 PRESS = -72.4 Etot = -11555.1698 EKtot = 2721.2178 EPtot = -14276.3876 BOND = 7.6723 ANGLE = 12.7405 DIHED = 18.2584 1-4 NB = 9.9463 1-4 EEL = 16.7442 VDWAALS = 2119.7655 EELEC = -16461.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.2519 VIRIAL = 1431.0218 VOLUME = 45916.4680 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.80933 -35.80933 0.00000 wrapping first mol.: -35.80933 -35.80933 0.00000 NSTEP = 516000 TIME(PS) = 3032.000 TEMP(K) = 291.65 PRESS = -214.0 Etot = -11722.2041 EKtot = 2628.9150 EPtot = -14351.1191 BOND = 3.8336 ANGLE = 12.2212 DIHED = 18.6285 1-4 NB = 11.4106 1-4 EEL = 16.3151 VDWAALS = 2115.7747 EELEC = -16529.3026 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1299.3619 VIRIAL = 1511.5190 VOLUME = 45919.0338 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.79502 -35.79502 0.00000 wrapping first mol.: -35.79502 -35.79502 0.00000 NSTEP = 517000 TIME(PS) = 3034.000 TEMP(K) = 303.23 PRESS = 128.7 Etot = -11622.0947 EKtot = 2733.2844 EPtot = -14355.3792 BOND = 8.5976 ANGLE = 14.6932 DIHED = 18.3738 1-4 NB = 10.1703 1-4 EEL = 16.1387 VDWAALS = 2196.5107 EELEC = -16619.8635 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.9417 VIRIAL = 1206.4884 VOLUME = 45863.2982 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.79907 -35.79907 0.00000 wrapping first mol.: -35.79907 -35.79907 0.00000 NSTEP = 518000 TIME(PS) = 3036.000 TEMP(K) = 301.07 PRESS = 63.5 Etot = -11562.9226 EKtot = 2713.8367 EPtot = -14276.7593 BOND = 3.3103 ANGLE = 10.0804 DIHED = 17.6571 1-4 NB = 11.6303 1-4 EEL = 16.1087 VDWAALS = 2142.5121 EELEC = -16478.0583 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.4799 VIRIAL = 1279.5792 VOLUME = 45879.0270 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.82982 -35.82982 0.00000 wrapping first mol.: -35.82982 -35.82982 0.00000 NSTEP = 519000 TIME(PS) = 3038.000 TEMP(K) = 299.93 PRESS = 94.3 Etot = -11543.3599 EKtot = 2703.5415 EPtot = -14246.9014 BOND = 5.3104 ANGLE = 17.9810 DIHED = 18.8088 1-4 NB = 12.0108 1-4 EEL = 16.0062 VDWAALS = 2117.3364 EELEC = -16434.3550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.6145 VIRIAL = 1276.9214 VOLUME = 45997.2860 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.83203 -35.83203 0.00000 wrapping first mol.: -35.83203 -35.83203 0.00000 NSTEP = 520000 TIME(PS) = 3040.000 TEMP(K) = 301.41 PRESS = 238.7 Etot = -11489.0194 EKtot = 2716.8730 EPtot = -14205.8924 BOND = 6.0793 ANGLE = 15.1887 DIHED = 17.8242 1-4 NB = 10.2135 1-4 EEL = 16.3293 VDWAALS = 2143.4933 EELEC = -16415.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.6985 VIRIAL = 1127.5596 VOLUME = 46005.4739 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.78141 -35.78141 0.00000 wrapping first mol.: -35.78141 -35.78141 0.00000 NSTEP = 521000 TIME(PS) = 3042.000 TEMP(K) = 296.42 PRESS = -185.6 Etot = -11528.4775 EKtot = 2671.8796 EPtot = -14200.3572 BOND = 5.2219 ANGLE = 18.6411 DIHED = 18.2643 1-4 NB = 12.7943 1-4 EEL = 16.5402 VDWAALS = 2059.2484 EELEC = -16331.0674 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1236.9434 VIRIAL = 1420.5504 VOLUME = 45811.6464 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.76436 -35.76436 0.00000 wrapping first mol.: -35.76436 -35.76436 0.00000 NSTEP = 522000 TIME(PS) = 3044.000 TEMP(K) = 297.36 PRESS = -10.1 Etot = -11595.4141 EKtot = 2680.3904 EPtot = -14275.8045 BOND = 3.4356 ANGLE = 18.4463 DIHED = 18.9900 1-4 NB = 11.0011 1-4 EEL = 16.2937 VDWAALS = 2107.4641 EELEC = -16451.4353 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.2974 VIRIAL = 1370.2657 VOLUME = 45745.8329 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -35.74456 -35.74456 0.00000 wrapping first mol.: -35.74456 -35.74456 0.00000 NSTEP = 523000 TIME(PS) = 3046.000 TEMP(K) = 304.91 PRESS = -247.7 Etot = -11544.6592 EKtot = 2748.4395 EPtot = -14293.0986 BOND = 3.6790 ANGLE = 11.9955 DIHED = 17.7167 1-4 NB = 13.6809 1-4 EEL = 16.4305 VDWAALS = 2061.6054 EELEC = -16418.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.8091 VIRIAL = 1615.0253 VOLUME = 45670.3915 Density = 0.9888 ------------------------------------------------------------------------------ wrapping first mol.: -35.76843 -35.76843 0.00000 wrapping first mol.: -35.76843 -35.76843 0.00000 NSTEP = 524000 TIME(PS) = 3048.000 TEMP(K) = 302.60 PRESS = -344.1 Etot = -11589.4836 EKtot = 2727.6050 EPtot = -14317.0885 BOND = 3.1388 ANGLE = 17.7665 DIHED = 19.1908 1-4 NB = 12.8672 1-4 EEL = 15.1669 VDWAALS = 2070.3391 EELEC = -16455.5578 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.8205 VIRIAL = 1690.8324 VOLUME = 45762.1561 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.71769 -35.71769 0.00000 wrapping first mol.: -35.71769 -35.71769 0.00000 NSTEP = 525000 TIME(PS) = 3050.000 TEMP(K) = 306.77 PRESS = 33.5 Etot = -11439.5109 EKtot = 2765.1963 EPtot = -14204.7072 BOND = 2.1190 ANGLE = 10.7027 DIHED = 17.1198 1-4 NB = 12.3898 1-4 EEL = 17.1373 VDWAALS = 2072.7716 EELEC = -16336.9474 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.0554 VIRIAL = 1344.1140 VOLUME = 45566.8940 Density = 0.9910 ------------------------------------------------------------------------------ wrapping first mol.: -35.76195 -35.76195 0.00000 wrapping first mol.: -35.76195 -35.76195 0.00000 NSTEP = 526000 TIME(PS) = 3052.000 TEMP(K) = 297.08 PRESS = 680.8 Etot = -11658.1862 EKtot = 2677.8682 EPtot = -14336.0544 BOND = 9.5761 ANGLE = 13.3267 DIHED = 17.1618 1-4 NB = 12.7694 1-4 EEL = 17.1115 VDWAALS = 2279.3023 EELEC = -16685.3021 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.9752 VIRIAL = 669.6928 VOLUME = 45735.1819 Density = 0.9874 ------------------------------------------------------------------------------ wrapping first mol.: -35.83245 -35.83245 0.00000 wrapping first mol.: -35.83245 -35.83245 0.00000 NSTEP = 527000 TIME(PS) = 3054.000 TEMP(K) = 298.00 PRESS = 571.6 Etot = -11553.0033 EKtot = 2686.1355 EPtot = -14239.1388 BOND = 5.9967 ANGLE = 12.5073 DIHED = 18.5393 1-4 NB = 11.2855 1-4 EEL = 17.5438 VDWAALS = 2220.1828 EELEC = -16525.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.6970 VIRIAL = 747.9056 VOLUME = 46006.4263 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.79454 -35.79454 0.00000 wrapping first mol.: -35.79454 -35.79454 0.00000 NSTEP = 528000 TIME(PS) = 3056.000 TEMP(K) = 300.78 PRESS = 76.8 Etot = -11609.1423 EKtot = 2711.1736 EPtot = -14320.3159 BOND = 5.5954 ANGLE = 17.3489 DIHED = 17.3121 1-4 NB = 10.8817 1-4 EEL = 18.5185 VDWAALS = 2158.1130 EELEC = -16548.0854 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.1322 VIRIAL = 1283.0805 VOLUME = 45861.5625 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.83120 -35.83120 0.00000 wrapping first mol.: -35.83120 -35.83120 0.00000 NSTEP = 529000 TIME(PS) = 3058.000 TEMP(K) = 305.08 PRESS = -244.9 Etot = -11560.8470 EKtot = 2749.9707 EPtot = -14310.8177 BOND = 4.7620 ANGLE = 15.3887 DIHED = 17.6565 1-4 NB = 14.2181 1-4 EEL = 18.7212 VDWAALS = 2087.6637 EELEC = -16469.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.0729 VIRIAL = 1599.2823 VOLUME = 46003.2706 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.86759 -35.86759 0.00000 wrapping first mol.: -35.86759 -35.86759 0.00000 NSTEP = 530000 TIME(PS) = 3060.000 TEMP(K) = 296.01 PRESS = -42.3 Etot = -11576.2602 EKtot = 2668.2354 EPtot = -14244.4955 BOND = 4.9073 ANGLE = 22.1713 DIHED = 16.5975 1-4 NB = 11.6880 1-4 EEL = 18.1171 VDWAALS = 2109.6606 EELEC = -16427.6374 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.1680 VIRIAL = 1377.2947 VOLUME = 46143.1621 Density = 0.9786 ------------------------------------------------------------------------------ wrapping first mol.: -35.85230 -35.85230 0.00000 wrapping first mol.: -35.85230 -35.85230 0.00000 NSTEP = 531000 TIME(PS) = 3062.000 TEMP(K) = 295.01 PRESS = 182.8 Etot = -11574.9577 EKtot = 2659.2271 EPtot = -14234.1847 BOND = 3.4750 ANGLE = 12.8080 DIHED = 19.7308 1-4 NB = 13.2603 1-4 EEL = 18.3932 VDWAALS = 2166.5039 EELEC = -16468.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.1046 VIRIAL = 1167.1985 VOLUME = 46083.7392 Density = 0.9799 ------------------------------------------------------------------------------ wrapping first mol.: -35.79771 -35.79771 0.00000 wrapping first mol.: -35.79771 -35.79771 0.00000 NSTEP = 532000 TIME(PS) = 3064.000 TEMP(K) = 301.69 PRESS = -433.8 Etot = -11588.5483 EKtot = 2719.3613 EPtot = -14307.9097 BOND = 4.6981 ANGLE = 10.9047 DIHED = 16.5460 1-4 NB = 12.6822 1-4 EEL = 18.8230 VDWAALS = 2057.2356 EELEC = -16428.7991 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.4910 VIRIAL = 1777.2051 VOLUME = 45874.8020 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.77965 -35.77965 0.00000 wrapping first mol.: -35.77965 -35.77965 0.00000 NSTEP = 533000 TIME(PS) = 3066.000 TEMP(K) = 303.33 PRESS = 301.2 Etot = -11556.6843 EKtot = 2734.2090 EPtot = -14290.8933 BOND = 7.5158 ANGLE = 16.1301 DIHED = 17.9250 1-4 NB = 9.2742 1-4 EEL = 16.3378 VDWAALS = 2176.0425 EELEC = -16534.1188 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1387.2414 VIRIAL = 1089.3702 VOLUME = 45803.8936 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.77132 -35.77132 0.00000 wrapping first mol.: -35.77132 -35.77132 0.00000 NSTEP = 534000 TIME(PS) = 3068.000 TEMP(K) = 296.63 PRESS = 75.5 Etot = -11701.6690 EKtot = 2673.8059 EPtot = -14375.4749 BOND = 8.3704 ANGLE = 14.4641 DIHED = 17.5873 1-4 NB = 10.6676 1-4 EEL = 15.7174 VDWAALS = 2161.8538 EELEC = -16604.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.2533 VIRIAL = 1279.6120 VOLUME = 45772.3713 Density = 0.9866 ------------------------------------------------------------------------------ wrapping first mol.: -35.79816 -35.79816 0.00000 wrapping first mol.: -35.79816 -35.79816 0.00000 NSTEP = 535000 TIME(PS) = 3070.000 TEMP(K) = 297.26 PRESS = 10.5 Etot = -11614.4522 EKtot = 2679.4468 EPtot = -14293.8989 BOND = 2.2132 ANGLE = 13.0748 DIHED = 17.6665 1-4 NB = 11.9982 1-4 EEL = 17.5605 VDWAALS = 2142.2366 EELEC = -16498.6488 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.0846 VIRIAL = 1324.6716 VOLUME = 45875.6006 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.79900 -35.79900 0.00000 wrapping first mol.: -35.79900 -35.79900 0.00000 NSTEP = 536000 TIME(PS) = 3072.000 TEMP(K) = 292.80 PRESS = -209.1 Etot = -11671.3470 EKtot = 2639.2441 EPtot = -14310.5911 BOND = 6.4221 ANGLE = 14.4630 DIHED = 17.1288 1-4 NB = 11.7894 1-4 EEL = 17.7205 VDWAALS = 2105.6378 EELEC = -16483.7526 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1293.6811 VIRIAL = 1500.7783 VOLUME = 45879.2881 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.76063 -35.76063 0.00000 wrapping first mol.: -35.76063 -35.76063 0.00000 NSTEP = 537000 TIME(PS) = 3074.000 TEMP(K) = 296.35 PRESS = -174.3 Etot = -11439.0369 EKtot = 2671.2637 EPtot = -14110.3006 BOND = 5.6482 ANGLE = 19.9155 DIHED = 18.2282 1-4 NB = 12.5905 1-4 EEL = 17.5496 VDWAALS = 2008.9527 EELEC = -16193.1853 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.6601 VIRIAL = 1484.7877 VOLUME = 45731.8803 Density = 0.9874 ------------------------------------------------------------------------------ wrapping first mol.: -35.75892 -35.75892 0.00000 wrapping first mol.: -35.75892 -35.75892 0.00000 NSTEP = 538000 TIME(PS) = 3076.000 TEMP(K) = 305.04 PRESS = -376.6 Etot = -11565.4275 EKtot = 2749.6377 EPtot = -14315.0652 BOND = 10.6121 ANGLE = 16.4044 DIHED = 16.8626 1-4 NB = 11.0205 1-4 EEL = 17.1845 VDWAALS = 2056.2359 EELEC = -16443.3852 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.4711 VIRIAL = 1754.3174 VOLUME = 45725.7011 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -35.75453 -35.75453 0.00000 wrapping first mol.: -35.75453 -35.75453 0.00000 NSTEP = 539000 TIME(PS) = 3078.000 TEMP(K) = 298.54 PRESS = -618.7 Etot = -11493.7088 EKtot = 2691.0376 EPtot = -14184.7464 BOND = 8.4334 ANGLE = 21.1530 DIHED = 17.7809 1-4 NB = 10.7177 1-4 EEL = 16.8590 VDWAALS = 1966.5029 EELEC = -16226.1933 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.5613 VIRIAL = 1921.1786 VOLUME = 45709.3622 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: -35.75055 -35.75055 0.00000 wrapping first mol.: -35.75055 -35.75055 0.00000 NSTEP = 540000 TIME(PS) = 3080.000 TEMP(K) = 308.04 PRESS = -174.9 Etot = -11634.3396 EKtot = 2776.6177 EPtot = -14410.9573 BOND = 3.2651 ANGLE = 11.6340 DIHED = 18.6156 1-4 NB = 12.3407 1-4 EEL = 16.6002 VDWAALS = 2139.5942 EELEC = -16613.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.4464 VIRIAL = 1523.9898 VOLUME = 45693.1997 Density = 0.9883 ------------------------------------------------------------------------------ wrapping first mol.: -35.73401 -35.73401 0.00000 wrapping first mol.: -35.73401 -35.73401 0.00000 NSTEP = 541000 TIME(PS) = 3082.000 TEMP(K) = 291.48 PRESS = -146.1 Etot = -11698.4392 EKtot = 2627.3704 EPtot = -14325.8095 BOND = 7.3518 ANGLE = 16.6611 DIHED = 17.9571 1-4 NB = 9.3985 1-4 EEL = 16.3127 VDWAALS = 2116.5468 EELEC = -16510.0376 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1291.4216 VIRIAL = 1435.3870 VOLUME = 45629.7586 Density = 0.9897 ------------------------------------------------------------------------------ wrapping first mol.: -35.72738 -35.72738 0.00000 wrapping first mol.: -35.72738 -35.72738 0.00000 NSTEP = 542000 TIME(PS) = 3084.000 TEMP(K) = 301.67 PRESS = 144.1 Etot = -11678.4704 EKtot = 2719.2280 EPtot = -14397.6985 BOND = 4.7843 ANGLE = 16.3316 DIHED = 17.5511 1-4 NB = 12.6051 1-4 EEL = 16.5277 VDWAALS = 2190.5832 EELEC = -16656.0813 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.3890 VIRIAL = 1183.5081 VOLUME = 45603.7809 Density = 0.9902 ------------------------------------------------------------------------------ wrapping first mol.: -35.75193 -35.75193 0.00000 wrapping first mol.: -35.75193 -35.75193 0.00000 NSTEP = 543000 TIME(PS) = 3086.000 TEMP(K) = 296.16 PRESS = 106.1 Etot = -11705.0538 EKtot = 2669.5317 EPtot = -14374.5855 BOND = 3.9719 ANGLE = 13.3616 DIHED = 17.9634 1-4 NB = 11.9609 1-4 EEL = 15.5637 VDWAALS = 2183.8422 EELEC = -16621.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.3933 VIRIAL = 1227.7220 VOLUME = 45697.9252 Density = 0.9882 ------------------------------------------------------------------------------ wrapping first mol.: -35.80241 -35.80241 0.00000 wrapping first mol.: -35.80241 -35.80241 0.00000 NSTEP = 544000 TIME(PS) = 3088.000 TEMP(K) = 302.27 PRESS = 186.4 Etot = -11564.3242 EKtot = 2724.6602 EPtot = -14288.9844 BOND = 9.0388 ANGLE = 15.2068 DIHED = 18.4573 1-4 NB = 11.9723 1-4 EEL = 15.3865 VDWAALS = 2154.9473 EELEC = -16513.9934 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.9814 VIRIAL = 1172.2582 VOLUME = 45891.6166 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.78340 -35.78340 0.00000 wrapping first mol.: -35.78340 -35.78340 0.00000 NSTEP = 545000 TIME(PS) = 3090.000 TEMP(K) = 293.24 PRESS = -237.1 Etot = -11634.0842 EKtot = 2643.1938 EPtot = -14277.2780 BOND = 5.0664 ANGLE = 14.8480 DIHED = 17.3867 1-4 NB = 11.9438 1-4 EEL = 16.1658 VDWAALS = 2060.6514 EELEC = -16403.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.2140 VIRIAL = 1562.7313 VOLUME = 45819.4053 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.81461 -35.81461 0.00000 wrapping first mol.: -35.81461 -35.81461 0.00000 NSTEP = 546000 TIME(PS) = 3092.000 TEMP(K) = 301.98 PRESS = 25.4 Etot = -11603.3473 EKtot = 2721.9888 EPtot = -14325.3361 BOND = 4.4386 ANGLE = 16.7553 DIHED = 18.7546 1-4 NB = 11.5631 1-4 EEL = 16.6210 VDWAALS = 2152.6730 EELEC = -16546.1416 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.1025 VIRIAL = 1335.8719 VOLUME = 45938.8679 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.76405 0.00000 0.00000 wrapping first mol.: -35.76405 0.00000 0.00000 NSTEP = 547000 TIME(PS) = 3094.000 TEMP(K) = 293.04 PRESS = 309.7 Etot = -11618.9098 EKtot = 2641.4387 EPtot = -14260.3486 BOND = 3.5995 ANGLE = 15.7309 DIHED = 18.0758 1-4 NB = 11.1409 1-4 EEL = 16.3532 VDWAALS = 2171.1840 EELEC = -16496.4329 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.5847 VIRIAL = 1002.6713 VOLUME = 45743.9779 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: -35.81173 -35.81173 0.00000 wrapping first mol.: -35.81173 -35.81173 0.00000 NSTEP = 548000 TIME(PS) = 3096.000 TEMP(K) = 303.57 PRESS = 204.2 Etot = -11521.4707 EKtot = 2736.3560 EPtot = -14257.8266 BOND = 3.8372 ANGLE = 12.2994 DIHED = 17.7351 1-4 NB = 10.6191 1-4 EEL = 16.0832 VDWAALS = 2163.0938 EELEC = -16481.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.5873 VIRIAL = 1128.0537 VOLUME = 45927.4048 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.78528 -35.78528 0.00000 wrapping first mol.: -35.78528 -35.78528 0.00000 NSTEP = 549000 TIME(PS) = 3098.000 TEMP(K) = 304.57 PRESS = -72.4 Etot = -11656.4435 EKtot = 2745.3535 EPtot = -14401.7970 BOND = 7.3304 ANGLE = 18.6314 DIHED = 18.3865 1-4 NB = 13.1614 1-4 EEL = 15.6264 VDWAALS = 2148.7440 EELEC = -16623.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.1041 VIRIAL = 1428.7529 VOLUME = 45826.2844 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.76892 -35.76892 0.00000 wrapping first mol.: -35.76892 -35.76892 0.00000 NSTEP = 550000 TIME(PS) = 3100.000 TEMP(K) = 300.47 PRESS = -484.1 Etot = -11727.9938 EKtot = 2708.4292 EPtot = -14436.4230 BOND = 2.9002 ANGLE = 20.8286 DIHED = 17.9197 1-4 NB = 12.4161 1-4 EEL = 15.3924 VDWAALS = 2091.4960 EELEC = -16597.3760 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.6845 VIRIAL = 1835.0433 VOLUME = 45764.3215 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.78078 -35.78078 0.00000 wrapping first mol.: -35.78078 -35.78078 0.00000 NSTEP = 551000 TIME(PS) = 3102.000 TEMP(K) = 303.66 PRESS = -5.2 Etot = -11473.4209 EKtot = 2737.1553 EPtot = -14210.5761 BOND = 5.1397 ANGLE = 12.7294 DIHED = 18.4158 1-4 NB = 11.7145 1-4 EEL = 17.0577 VDWAALS = 2092.1883 EELEC = -16367.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.8995 VIRIAL = 1358.0399 VOLUME = 45808.8692 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.80084 -35.80084 0.00000 wrapping first mol.: -35.80084 -35.80084 0.00000 NSTEP = 552000 TIME(PS) = 3104.000 TEMP(K) = 290.26 PRESS = -271.2 Etot = -11690.9275 EKtot = 2616.3340 EPtot = -14307.2615 BOND = 2.2959 ANGLE = 9.8937 DIHED = 17.8766 1-4 NB = 12.5681 1-4 EEL = 16.0060 VDWAALS = 2090.7460 EELEC = -16456.6478 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1282.4713 VIRIAL = 1551.1263 VOLUME = 45886.5053 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -35.82657 0.00000 0.00000 wrapping first mol.: -35.82657 0.00000 0.00000 NSTEP = 553000 TIME(PS) = 3106.000 TEMP(K) = 295.50 PRESS = -452.4 Etot = -11648.8885 EKtot = 2663.6218 EPtot = -14312.5103 BOND = 6.5274 ANGLE = 13.5338 DIHED = 18.6845 1-4 NB = 11.4715 1-4 EEL = 16.9322 VDWAALS = 2047.3975 EELEC = -16427.0571 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.5827 VIRIAL = 1773.7449 VOLUME = 45985.8716 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.81608 0.00000 0.00000 wrapping first mol.: -35.81608 0.00000 0.00000 NSTEP = 554000 TIME(PS) = 3108.000 TEMP(K) = 299.71 PRESS = -189.6 Etot = -11615.8381 EKtot = 2701.5938 EPtot = -14317.4318 BOND = 6.4795 ANGLE = 13.3448 DIHED = 17.5984 1-4 NB = 12.2647 1-4 EEL = 18.2540 VDWAALS = 2084.0469 EELEC = -16469.4203 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.1843 VIRIAL = 1528.3109 VOLUME = 45944.9708 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.86379 0.00000 0.00000 wrapping first mol.: -35.86379 0.00000 0.00000 NSTEP = 555000 TIME(PS) = 3110.000 TEMP(K) = 293.69 PRESS = -121.0 Etot = -11601.3188 EKtot = 2647.2644 EPtot = -14248.5832 BOND = 2.4233 ANGLE = 13.2232 DIHED = 17.8445 1-4 NB = 14.4351 1-4 EEL = 19.0355 VDWAALS = 2106.9487 EELEC = -16422.4935 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.5601 VIRIAL = 1439.1217 VOLUME = 46128.6508 Density = 0.9790 ------------------------------------------------------------------------------ wrapping first mol.: -35.85983 0.00000 0.00000 wrapping first mol.: -35.85983 0.00000 0.00000 NSTEP = 556000 TIME(PS) = 3112.000 TEMP(K) = 297.26 PRESS = -88.5 Etot = -11606.8235 EKtot = 2679.5015 EPtot = -14286.3249 BOND = 2.6604 ANGLE = 11.9237 DIHED = 18.6567 1-4 NB = 13.5880 1-4 EEL = 16.6504 VDWAALS = 2128.7477 EELEC = -16478.5517 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.9575 VIRIAL = 1430.0988 VOLUME = 46113.3268 Density = 0.9793 ------------------------------------------------------------------------------ wrapping first mol.: -35.81068 0.00000 0.00000 wrapping first mol.: -35.81068 0.00000 0.00000 NSTEP = 557000 TIME(PS) = 3114.000 TEMP(K) = 300.54 PRESS = 54.7 Etot = -11534.3201 EKtot = 2709.0356 EPtot = -14243.3558 BOND = 4.4463 ANGLE = 14.3158 DIHED = 20.0036 1-4 NB = 13.3898 1-4 EEL = 16.9416 VDWAALS = 2141.9524 EELEC = -16454.4053 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.7062 VIRIAL = 1293.4856 VOLUME = 45923.6770 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.80430 0.00000 0.00000 wrapping first mol.: -35.80430 0.00000 0.00000 NSTEP = 558000 TIME(PS) = 3116.000 TEMP(K) = 303.81 PRESS = 106.4 Etot = -11530.1636 EKtot = 2738.5220 EPtot = -14268.6855 BOND = 2.6213 ANGLE = 14.7643 DIHED = 17.6722 1-4 NB = 11.1989 1-4 EEL = 17.0032 VDWAALS = 2149.0467 EELEC = -16480.9922 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.1564 VIRIAL = 1251.6990 VOLUME = 45899.0263 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.75647 0.00000 0.00000 wrapping first mol.: -35.75647 0.00000 0.00000 NSTEP = 559000 TIME(PS) = 3118.000 TEMP(K) = 299.54 PRESS = 657.6 Etot = -11625.2971 EKtot = 2699.9956 EPtot = -14325.2927 BOND = 3.0824 ANGLE = 14.5871 DIHED = 16.9411 1-4 NB = 13.8925 1-4 EEL = 17.8331 VDWAALS = 2267.6548 EELEC = -16659.2837 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.4385 VIRIAL = 689.4174 VOLUME = 45714.2043 Density = 0.9878 ------------------------------------------------------------------------------ wrapping first mol.: -35.74711 0.00000 0.00000 wrapping first mol.: -35.74711 0.00000 0.00000 NSTEP = 560000 TIME(PS) = 3120.000 TEMP(K) = 301.01 PRESS = 137.9 Etot = -11554.7090 EKtot = 2713.3113 EPtot = -14268.0203 BOND = 7.8231 ANGLE = 15.0344 DIHED = 17.9416 1-4 NB = 11.2238 1-4 EEL = 16.2239 VDWAALS = 2144.3799 EELEC = -16480.6470 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.5430 VIRIAL = 1234.5154 VOLUME = 45679.3817 Density = 0.9886 ------------------------------------------------------------------------------ wrapping first mol.: -35.72945 0.00000 0.00000 wrapping first mol.: -35.72945 0.00000 0.00000 NSTEP = 561000 TIME(PS) = 3122.000 TEMP(K) = 289.59 PRESS = -71.2 Etot = -11644.9363 EKtot = 2610.3416 EPtot = -14255.2779 BOND = 2.5178 ANGLE = 24.4103 DIHED = 18.3573 1-4 NB = 10.5266 1-4 EEL = 16.4576 VDWAALS = 2093.4652 EELEC = -16421.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.4053 VIRIAL = 1372.5663 VOLUME = 45612.1175 Density = 0.9900 ------------------------------------------------------------------------------ wrapping first mol.: -35.69732 0.00000 0.00000 wrapping first mol.: -35.69732 0.00000 0.00000 NSTEP = 562000 TIME(PS) = 3124.000 TEMP(K) = 291.87 PRESS = -227.9 Etot = -11683.7859 EKtot = 2630.8711 EPtot = -14314.6570 BOND = 2.3837 ANGLE = 14.8235 DIHED = 17.7953 1-4 NB = 12.5157 1-4 EEL = 15.9906 VDWAALS = 2053.3152 EELEC = -16431.4810 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.5591 VIRIAL = 1557.3714 VOLUME = 45489.5051 Density = 0.9927 ------------------------------------------------------------------------------ wrapping first mol.: -35.76672 0.00000 0.00000 wrapping first mol.: -35.76672 0.00000 0.00000 NSTEP = 563000 TIME(PS) = 3126.000 TEMP(K) = 296.45 PRESS = 334.4 Etot = -11644.4326 EKtot = 2672.1406 EPtot = -14316.5732 BOND = 5.7339 ANGLE = 11.0156 DIHED = 18.0805 1-4 NB = 12.4225 1-4 EEL = 15.5931 VDWAALS = 2210.2395 EELEC = -16589.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.3254 VIRIAL = 974.9827 VOLUME = 45754.2090 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: -35.75450 0.00000 0.00000 wrapping first mol.: -35.75450 0.00000 0.00000 NSTEP = 564000 TIME(PS) = 3128.000 TEMP(K) = 295.84 PRESS = 184.4 Etot = -11635.8893 EKtot = 2666.6926 EPtot = -14302.5820 BOND = 6.6910 ANGLE = 9.7974 DIHED = 18.3233 1-4 NB = 10.5622 1-4 EEL = 15.8255 VDWAALS = 2149.7588 EELEC = -16513.5401 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.5534 VIRIAL = 1121.5810 VOLUME = 45707.6003 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: -35.82493 0.00000 0.00000 wrapping first mol.: -35.82493 0.00000 0.00000 NSTEP = 565000 TIME(PS) = 3130.000 TEMP(K) = 295.57 PRESS = -218.0 Etot = -11717.9186 EKtot = 2664.2690 EPtot = -14382.1876 BOND = 2.4361 ANGLE = 22.6526 DIHED = 17.9918 1-4 NB = 12.7364 1-4 EEL = 16.7920 VDWAALS = 2146.5387 EELEC = -16601.3353 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.4550 VIRIAL = 1547.8759 VOLUME = 45979.0726 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.81317 0.00000 0.00000 wrapping first mol.: -35.81317 0.00000 0.00000 NSTEP = 566000 TIME(PS) = 3132.000 TEMP(K) = 298.80 PRESS = -392.4 Etot = -11529.1513 EKtot = 2693.3591 EPtot = -14222.5104 BOND = 10.2599 ANGLE = 17.1804 DIHED = 16.8649 1-4 NB = 9.0203 1-4 EEL = 16.5179 VDWAALS = 2020.5896 EELEC = -16312.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.6273 VIRIAL = 1764.7627 VOLUME = 45934.1859 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.77321 0.00000 0.00000 wrapping first mol.: -35.77321 0.00000 0.00000 NSTEP = 567000 TIME(PS) = 3134.000 TEMP(K) = 300.59 PRESS = 257.1 Etot = -11595.6616 EKtot = 2709.4673 EPtot = -14305.1288 BOND = 8.6461 ANGLE = 16.7048 DIHED = 17.9061 1-4 NB = 10.9507 1-4 EEL = 16.8123 VDWAALS = 2175.4449 EELEC = -16551.5938 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.6847 VIRIAL = 1083.5764 VOLUME = 45779.2421 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.81415 0.00000 0.00000 wrapping first mol.: -35.81415 0.00000 0.00000 NSTEP = 568000 TIME(PS) = 3136.000 TEMP(K) = 306.16 PRESS = -274.9 Etot = -11576.0698 EKtot = 2759.7168 EPtot = -14335.7866 BOND = 3.4520 ANGLE = 17.5282 DIHED = 18.1451 1-4 NB = 14.2003 1-4 EEL = 16.6320 VDWAALS = 2094.7954 EELEC = -16500.5397 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.2759 VIRIAL = 1591.9449 VOLUME = 45937.7038 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.83135 0.00000 0.00000 wrapping first mol.: -35.83135 0.00000 0.00000 NSTEP = 569000 TIME(PS) = 3138.000 TEMP(K) = 301.80 PRESS = -436.2 Etot = -11498.5554 EKtot = 2720.3977 EPtot = -14218.9531 BOND = 9.3529 ANGLE = 19.2204 DIHED = 18.4515 1-4 NB = 12.9364 1-4 EEL = 16.4506 VDWAALS = 2007.0775 EELEC = -16302.4424 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.5505 VIRIAL = 1761.7875 VOLUME = 46004.2470 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.85048 0.00000 0.00000 wrapping first mol.: -35.85048 0.00000 0.00000 NSTEP = 570000 TIME(PS) = 3140.000 TEMP(K) = 302.22 PRESS = -198.1 Etot = -11488.3177 EKtot = 2724.1519 EPtot = -14212.4695 BOND = 6.9886 ANGLE = 15.4590 DIHED = 17.3187 1-4 NB = 10.8338 1-4 EEL = 17.5983 VDWAALS = 2068.0558 EELEC = -16348.7238 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.9593 VIRIAL = 1553.0201 VOLUME = 46077.4817 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: -35.83476 0.00000 0.00000 wrapping first mol.: -35.83476 0.00000 0.00000 NSTEP = 571000 TIME(PS) = 3142.000 TEMP(K) = 300.49 PRESS = -80.5 Etot = -11582.1974 EKtot = 2708.6008 EPtot = -14290.7982 BOND = 8.3178 ANGLE = 12.3999 DIHED = 17.8836 1-4 NB = 10.8589 1-4 EEL = 16.3157 VDWAALS = 2124.1347 EELEC = -16480.7087 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.7191 VIRIAL = 1462.7245 VOLUME = 46016.6567 Density = 0.9813 ------------------------------------------------------------------------------ wrapping first mol.: -35.82655 0.00000 0.00000 wrapping first mol.: -35.82655 0.00000 0.00000 NSTEP = 572000 TIME(PS) = 3144.000 TEMP(K) = 313.64 PRESS = 274.5 Etot = -11439.5969 EKtot = 2827.0818 EPtot = -14266.6787 BOND = 4.1369 ANGLE = 17.1913 DIHED = 18.8199 1-4 NB = 13.7297 1-4 EEL = 16.4457 VDWAALS = 2169.7504 EELEC = -16506.7527 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1412.6943 VIRIAL = 1140.1565 VOLUME = 45984.3046 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.88482 0.00000 0.00000 wrapping first mol.: -35.88482 0.00000 0.00000 NSTEP = 573000 TIME(PS) = 3146.000 TEMP(K) = 302.02 PRESS = -8.0 Etot = -11569.3554 EKtot = 2722.3630 EPtot = -14291.7184 BOND = 6.8855 ANGLE = 15.9401 DIHED = 17.6314 1-4 NB = 12.6663 1-4 EEL = 16.1916 VDWAALS = 2150.5832 EELEC = -16511.6165 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.2438 VIRIAL = 1352.2127 VOLUME = 46209.6396 Density = 0.9772 ------------------------------------------------------------------------------ wrapping first mol.: -35.85749 0.00000 0.00000 wrapping first mol.: -35.85749 0.00000 0.00000 NSTEP = 574000 TIME(PS) = 3148.000 TEMP(K) = 295.16 PRESS = 146.7 Etot = -11530.2669 EKtot = 2660.5527 EPtot = -14190.8197 BOND = 4.4148 ANGLE = 14.6946 DIHED = 18.1794 1-4 NB = 12.4539 1-4 EEL = 16.5759 VDWAALS = 2124.1651 EELEC = -16381.3033 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.9240 VIRIAL = 1186.9014 VOLUME = 46103.8065 Density = 0.9795 ------------------------------------------------------------------------------ wrapping first mol.: -35.82879 0.00000 0.00000 wrapping first mol.: -35.82879 0.00000 0.00000 NSTEP = 575000 TIME(PS) = 3150.000 TEMP(K) = 301.31 PRESS = -499.8 Etot = -11484.4452 EKtot = 2716.0103 EPtot = -14200.4555 BOND = 6.8703 ANGLE = 12.6841 DIHED = 17.7510 1-4 NB = 10.2941 1-4 EEL = 16.1348 VDWAALS = 2011.8750 EELEC = -16276.0649 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.6581 VIRIAL = 1840.9826 VOLUME = 45994.5131 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.80066 0.00000 0.00000 wrapping first mol.: -35.80066 0.00000 0.00000 NSTEP = 576000 TIME(PS) = 3152.000 TEMP(K) = 305.73 PRESS = -150.5 Etot = -11523.4396 EKtot = 2755.8481 EPtot = -14279.2877 BOND = 3.8914 ANGLE = 12.4473 DIHED = 18.7023 1-4 NB = 12.9742 1-4 EEL = 16.5964 VDWAALS = 2081.7907 EELEC = -16425.6900 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1407.0684 VIRIAL = 1556.1329 VOLUME = 45885.5645 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -35.78919 0.00000 0.00000 wrapping first mol.: -35.78919 0.00000 0.00000 NSTEP = 577000 TIME(PS) = 3154.000 TEMP(K) = 296.38 PRESS = -88.8 Etot = -11631.8789 EKtot = 2671.5542 EPtot = -14303.4331 BOND = 4.1273 ANGLE = 16.9237 DIHED = 17.1795 1-4 NB = 10.9994 1-4 EEL = 17.6424 VDWAALS = 2120.5351 EELEC = -16490.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.6972 VIRIAL = 1413.5568 VOLUME = 45841.3561 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.82258 0.00000 0.00000 wrapping first mol.: -35.82258 0.00000 0.00000 NSTEP = 578000 TIME(PS) = 3156.000 TEMP(K) = 297.28 PRESS = 350.0 Etot = -11692.7094 EKtot = 2679.6379 EPtot = -14372.3474 BOND = 5.8542 ANGLE = 17.5814 DIHED = 17.0621 1-4 NB = 10.3781 1-4 EEL = 17.3917 VDWAALS = 2239.8624 EELEC = -16680.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.6628 VIRIAL = 999.2687 VOLUME = 45968.8803 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.87036 0.00000 0.00000 wrapping first mol.: -35.87036 0.00000 0.00000 NSTEP = 579000 TIME(PS) = 3158.000 TEMP(K) = 297.54 PRESS = 497.7 Etot = -11624.7248 EKtot = 2681.9751 EPtot = -14306.6998 BOND = 2.4032 ANGLE = 12.9627 DIHED = 17.6036 1-4 NB = 12.3538 1-4 EEL = 17.2699 VDWAALS = 2248.1693 EELEC = -16617.4622 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.0753 VIRIAL = 861.1601 VOLUME = 46152.7674 Density = 0.9784 ------------------------------------------------------------------------------ wrapping first mol.: -35.82949 0.00000 0.00000 wrapping first mol.: -35.82949 0.00000 0.00000 NSTEP = 580000 TIME(PS) = 3160.000 TEMP(K) = 295.82 PRESS = 137.7 Etot = -11664.6526 EKtot = 2666.5327 EPtot = -14331.1853 BOND = 6.5797 ANGLE = 12.9414 DIHED = 18.0258 1-4 NB = 10.5107 1-4 EEL = 16.9847 VDWAALS = 2186.6766 EELEC = -16582.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1314.0318 VIRIAL = 1177.2912 VOLUME = 45995.9232 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.75696 0.00000 0.00000 wrapping first mol.: -35.75696 0.00000 0.00000 NSTEP = 581000 TIME(PS) = 3162.000 TEMP(K) = 301.39 PRESS = 260.9 Etot = -11568.6448 EKtot = 2716.6841 EPtot = -14285.3289 BOND = 5.1517 ANGLE = 17.5447 DIHED = 17.5064 1-4 NB = 11.2183 1-4 EEL = 17.8924 VDWAALS = 2169.0203 EELEC = -16523.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.3300 VIRIAL = 1097.7774 VOLUME = 45716.9015 Density = 0.9878 ------------------------------------------------------------------------------ wrapping first mol.: -35.80006 0.00000 0.00000 wrapping first mol.: -35.80006 0.00000 0.00000 NSTEP = 582000 TIME(PS) = 3164.000 TEMP(K) = 307.45 PRESS = 151.3 Etot = -11449.2202 EKtot = 2771.3115 EPtot = -14220.5318 BOND = 3.1291 ANGLE = 14.8755 DIHED = 18.2274 1-4 NB = 11.9221 1-4 EEL = 17.9319 VDWAALS = 2127.8345 EELEC = -16414.4522 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1439.4602 VIRIAL = 1289.5943 VOLUME = 45882.6503 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.84107 0.00000 0.00000 wrapping first mol.: -35.84107 0.00000 0.00000 NSTEP = 583000 TIME(PS) = 3166.000 TEMP(K) = 304.98 PRESS = 118.8 Etot = -11512.0968 EKtot = 2749.1025 EPtot = -14261.1993 BOND = 9.9047 ANGLE = 13.2888 DIHED = 18.4920 1-4 NB = 10.3978 1-4 EEL = 17.1170 VDWAALS = 2150.4720 EELEC = -16480.8717 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.8730 VIRIAL = 1239.8025 VOLUME = 46040.5645 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: -35.77354 0.00000 0.00000 wrapping first mol.: -35.77354 0.00000 0.00000 NSTEP = 584000 TIME(PS) = 3168.000 TEMP(K) = 296.26 PRESS = -92.8 Etot = -11617.7617 EKtot = 2670.4187 EPtot = -14288.1804 BOND = 3.8246 ANGLE = 17.1180 DIHED = 18.3087 1-4 NB = 11.8334 1-4 EEL = 17.4285 VDWAALS = 2104.0344 EELEC = -16460.7280 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.5416 VIRIAL = 1451.3046 VOLUME = 45781.2587 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.82360 0.00000 0.00000 wrapping first mol.: -35.82360 0.00000 0.00000 NSTEP = 585000 TIME(PS) = 3170.000 TEMP(K) = 305.26 PRESS = 361.5 Etot = -11480.6325 EKtot = 2751.5608 EPtot = -14232.1933 BOND = 3.7467 ANGLE = 14.8713 DIHED = 17.6879 1-4 NB = 11.5064 1-4 EEL = 17.3970 VDWAALS = 2172.4904 EELEC = -16469.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.4337 VIRIAL = 995.6453 VOLUME = 45972.7785 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.82091 0.00000 0.00000 wrapping first mol.: -35.82091 0.00000 0.00000 NSTEP = 586000 TIME(PS) = 3172.000 TEMP(K) = 302.26 PRESS = -314.2 Etot = -11562.7252 EKtot = 2724.5667 EPtot = -14287.2918 BOND = 6.9066 ANGLE = 15.3009 DIHED = 17.4177 1-4 NB = 12.0349 1-4 EEL = 17.0267 VDWAALS = 2051.6224 EELEC = -16407.6010 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.9794 VIRIAL = 1665.7709 VOLUME = 45963.8031 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -35.83179 0.00000 0.00000 wrapping first mol.: -35.83179 0.00000 0.00000 NSTEP = 587000 TIME(PS) = 3174.000 TEMP(K) = 299.76 PRESS = 126.6 Etot = -11512.0029 EKtot = 2702.0024 EPtot = -14214.0053 BOND = 4.4278 ANGLE = 19.1012 DIHED = 17.2921 1-4 NB = 11.1911 1-4 EEL = 18.3060 VDWAALS = 2133.5086 EELEC = -16417.8322 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.6513 VIRIAL = 1220.9192 VOLUME = 46004.7959 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.80969 0.00000 0.00000 wrapping first mol.: -35.80969 0.00000 0.00000 NSTEP = 588000 TIME(PS) = 3176.000 TEMP(K) = 300.87 PRESS = -34.4 Etot = -11457.9524 EKtot = 2712.0427 EPtot = -14169.9951 BOND = 4.6516 ANGLE = 14.5657 DIHED = 18.8264 1-4 NB = 11.7969 1-4 EEL = 15.2985 VDWAALS = 2073.0255 EELEC = -16308.1597 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1317.2916 VIRIAL = 1351.4444 VOLUME = 45920.0594 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.78538 0.00000 0.00000 wrapping first mol.: -35.78538 0.00000 0.00000 NSTEP = 589000 TIME(PS) = 3178.000 TEMP(K) = 300.90 PRESS = 371.8 Etot = -11571.7486 EKtot = 2712.3203 EPtot = -14284.0690 BOND = 6.2686 ANGLE = 16.2888 DIHED = 18.2024 1-4 NB = 12.0048 1-4 EEL = 16.8198 VDWAALS = 2195.2987 EELEC = -16548.9520 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.1300 VIRIAL = 1000.2157 VOLUME = 45825.7639 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.79076 0.00000 0.00000 wrapping first mol.: -35.79076 0.00000 0.00000 NSTEP = 590000 TIME(PS) = 3180.000 TEMP(K) = 303.05 PRESS = 199.9 Etot = -11644.0037 EKtot = 2731.6328 EPtot = -14375.6365 BOND = 6.3438 ANGLE = 14.2985 DIHED = 17.3924 1-4 NB = 11.1984 1-4 EEL = 16.1524 VDWAALS = 2202.8886 EELEC = -16643.9106 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.5582 VIRIAL = 1176.6560 VOLUME = 45846.8062 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.77128 0.00000 0.00000 wrapping first mol.: -35.77128 0.00000 0.00000 NSTEP = 591000 TIME(PS) = 3182.000 TEMP(K) = 294.49 PRESS = -575.1 Etot = -11631.2801 EKtot = 2654.5046 EPtot = -14285.7847 BOND = 3.7425 ANGLE = 15.9406 DIHED = 17.8327 1-4 NB = 12.2760 1-4 EEL = 15.4413 VDWAALS = 1998.7600 EELEC = -16349.7780 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1283.4834 VIRIAL = 1851.9004 VOLUME = 45773.5622 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.78976 0.00000 0.00000 wrapping first mol.: -35.78976 0.00000 0.00000 NSTEP = 592000 TIME(PS) = 3184.000 TEMP(K) = 297.75 PRESS = -176.2 Etot = -11542.5609 EKtot = 2683.9219 EPtot = -14226.4828 BOND = 8.6337 ANGLE = 17.1428 DIHED = 18.1654 1-4 NB = 10.7796 1-4 EEL = 15.4598 VDWAALS = 2054.8611 EELEC = -16351.5252 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.4517 VIRIAL = 1522.8878 VOLUME = 45843.6962 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.79235 0.00000 0.00000 wrapping first mol.: -35.79235 0.00000 0.00000 NSTEP = 593000 TIME(PS) = 3186.000 TEMP(K) = 302.13 PRESS = 337.7 Etot = -11572.9660 EKtot = 2723.3689 EPtot = -14296.3349 BOND = 3.4951 ANGLE = 19.0467 DIHED = 17.4104 1-4 NB = 15.2192 1-4 EEL = 17.3581 VDWAALS = 2206.8762 EELEC = -16575.7406 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.1816 VIRIAL = 1033.8674 VOLUME = 45852.6263 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.81445 0.00000 0.00000 wrapping first mol.: -35.81445 0.00000 0.00000 NSTEP = 594000 TIME(PS) = 3188.000 TEMP(K) = 305.98 PRESS = -116.9 Etot = -11500.8710 EKtot = 2758.0654 EPtot = -14258.9365 BOND = 3.7504 ANGLE = 15.2574 DIHED = 17.7021 1-4 NB = 13.5989 1-4 EEL = 16.4703 VDWAALS = 2089.3688 EELEC = -16415.0844 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1429.7224 VIRIAL = 1545.6519 VOLUME = 45938.5194 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.77896 0.00000 0.00000 wrapping first mol.: -35.77896 0.00000 0.00000 NSTEP = 595000 TIME(PS) = 3190.000 TEMP(K) = 304.36 PRESS = 138.5 Etot = -11545.5846 EKtot = 2743.4458 EPtot = -14289.0304 BOND = 8.2272 ANGLE = 16.2093 DIHED = 17.6795 1-4 NB = 12.0887 1-4 EEL = 16.0874 VDWAALS = 2166.6321 EELEC = -16525.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.4982 VIRIAL = 1186.5548 VOLUME = 45801.5848 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.82954 0.00000 0.00000 wrapping first mol.: -35.82954 0.00000 0.00000 NSTEP = 596000 TIME(PS) = 3192.000 TEMP(K) = 294.19 PRESS = -85.5 Etot = -11604.6930 EKtot = 2651.7615 EPtot = -14256.4545 BOND = 2.7771 ANGLE = 17.1993 DIHED = 18.5988 1-4 NB = 13.8339 1-4 EEL = 16.9440 VDWAALS = 2109.8664 EELEC = -16435.6740 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.5814 VIRIAL = 1422.4549 VOLUME = 45996.5567 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.82601 0.00000 0.00000 wrapping first mol.: -35.82601 0.00000 0.00000 NSTEP = 597000 TIME(PS) = 3194.000 TEMP(K) = 304.66 PRESS = 173.0 Etot = -11514.6935 EKtot = 2746.1831 EPtot = -14260.8766 BOND = 7.0270 ANGLE = 19.2554 DIHED = 19.9538 1-4 NB = 10.7559 1-4 EEL = 15.3855 VDWAALS = 2154.3464 EELEC = -16487.6005 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1399.5542 VIRIAL = 1227.8389 VOLUME = 45982.4356 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.82978 0.00000 0.00000 wrapping first mol.: -35.82978 0.00000 0.00000 NSTEP = 598000 TIME(PS) = 3196.000 TEMP(K) = 306.69 PRESS = 220.9 Etot = -11453.8338 EKtot = 2764.4377 EPtot = -14218.2715 BOND = 7.6210 ANGLE = 14.2000 DIHED = 18.5019 1-4 NB = 11.3148 1-4 EEL = 17.4288 VDWAALS = 2134.8638 EELEC = -16422.2018 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.2695 VIRIAL = 1145.8735 VOLUME = 45996.8762 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.86088 0.00000 0.00000 wrapping first mol.: -35.86088 0.00000 0.00000 NSTEP = 599000 TIME(PS) = 3198.000 TEMP(K) = 288.93 PRESS = 496.8 Etot = -11657.4712 EKtot = 2604.4180 EPtot = -14261.8892 BOND = 4.5127 ANGLE = 11.9946 DIHED = 18.4045 1-4 NB = 12.5971 1-4 EEL = 16.1023 VDWAALS = 2219.2960 EELEC = -16544.7965 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.8742 VIRIAL = 847.2556 VOLUME = 46116.1753 Density = 0.9792 ------------------------------------------------------------------------------ wrapping first mol.: -35.79606 0.00000 0.00000 wrapping first mol.: -35.79606 0.00000 0.00000 NSTEP = 600000 TIME(PS) = 3200.000 TEMP(K) = 301.02 PRESS = 244.0 Etot = -11490.9662 EKtot = 2713.3845 EPtot = -14204.3508 BOND = 2.8901 ANGLE = 13.0996 DIHED = 17.4162 1-4 NB = 11.5790 1-4 EEL = 17.5106 VDWAALS = 2125.8540 EELEC = -16392.7001 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.8811 VIRIAL = 1114.2699 VOLUME = 45867.0596 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.76250 0.00000 0.00000 wrapping first mol.: -35.76250 0.00000 0.00000 NSTEP = 601000 TIME(PS) = 3202.000 TEMP(K) = 295.63 PRESS = 50.0 Etot = -11656.5404 EKtot = 2664.7769 EPtot = -14321.3172 BOND = 9.4358 ANGLE = 15.4349 DIHED = 17.3955 1-4 NB = 10.2738 1-4 EEL = 16.6750 VDWAALS = 2144.7184 EELEC = -16535.2506 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.0643 VIRIAL = 1265.6750 VOLUME = 45738.5959 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -35.74321 0.00000 0.00000 wrapping first mol.: -35.74321 0.00000 0.00000 NSTEP = 602000 TIME(PS) = 3204.000 TEMP(K) = 303.93 PRESS = -92.5 Etot = -11458.9673 EKtot = 2739.6128 EPtot = -14198.5801 BOND = 8.2087 ANGLE = 19.2791 DIHED = 17.7783 1-4 NB = 9.8210 1-4 EEL = 16.3787 VDWAALS = 2059.5448 EELEC = -16329.5907 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.8260 VIRIAL = 1429.0710 VOLUME = 45664.9043 Density = 0.9889 ------------------------------------------------------------------------------ wrapping first mol.: -35.81211 0.00000 0.00000 wrapping first mol.: -35.81211 0.00000 0.00000 NSTEP = 603000 TIME(PS) = 3206.000 TEMP(K) = 302.57 PRESS = 1.0 Etot = -11618.3551 EKtot = 2727.3149 EPtot = -14345.6701 BOND = 2.6424 ANGLE = 11.8265 DIHED = 18.3745 1-4 NB = 11.5059 1-4 EEL = 17.6656 VDWAALS = 2145.3923 EELEC = -16553.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.6556 VIRIAL = 1372.7010 VOLUME = 45929.2845 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.81702 0.00000 0.00000 wrapping first mol.: -35.81702 0.00000 0.00000 NSTEP = 604000 TIME(PS) = 3208.000 TEMP(K) = 295.29 PRESS = -69.1 Etot = -11627.0901 EKtot = 2661.7222 EPtot = -14288.8123 BOND = 3.2946 ANGLE = 15.6221 DIHED = 17.8253 1-4 NB = 9.9862 1-4 EEL = 15.8717 VDWAALS = 2121.0930 EELEC = -16472.5053 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.7389 VIRIAL = 1411.2969 VOLUME = 45948.3088 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -35.80520 0.00000 0.00000 wrapping first mol.: -35.80520 0.00000 0.00000 NSTEP = 605000 TIME(PS) = 3210.000 TEMP(K) = 301.84 PRESS = -201.4 Etot = -11667.1087 EKtot = 2720.7444 EPtot = -14387.8531 BOND = 7.8175 ANGLE = 20.1771 DIHED = 18.6085 1-4 NB = 10.6594 1-4 EEL = 15.5899 VDWAALS = 2125.4667 EELEC = -16586.1723 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.0739 VIRIAL = 1546.6795 VOLUME = 45903.1417 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.75690 0.00000 0.00000 wrapping first mol.: -35.75690 0.00000 0.00000 NSTEP = 606000 TIME(PS) = 3212.000 TEMP(K) = 297.07 PRESS = 187.4 Etot = -11566.3318 EKtot = 2677.7407 EPtot = -14244.0725 BOND = 3.7554 ANGLE = 14.4186 DIHED = 19.0585 1-4 NB = 15.7702 1-4 EEL = 15.8657 VDWAALS = 2143.3827 EELEC = -16456.3236 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.6632 VIRIAL = 1137.7015 VOLUME = 45716.7997 Density = 0.9878 ------------------------------------------------------------------------------ wrapping first mol.: -35.77587 0.00000 0.00000 wrapping first mol.: -35.77587 0.00000 0.00000 NSTEP = 607000 TIME(PS) = 3214.000 TEMP(K) = 301.25 PRESS = -201.6 Etot = -11520.0388 EKtot = 2715.4189 EPtot = -14235.4578 BOND = 8.1955 ANGLE = 17.5550 DIHED = 17.4852 1-4 NB = 11.1716 1-4 EEL = 16.4220 VDWAALS = 2053.3109 EELEC = -16359.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.6309 VIRIAL = 1547.9233 VOLUME = 45790.3928 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.76136 0.00000 0.00000 wrapping first mol.: -35.76136 0.00000 0.00000 NSTEP = 608000 TIME(PS) = 3216.000 TEMP(K) = 297.63 PRESS = -85.6 Etot = -11583.6359 EKtot = 2682.8479 EPtot = -14266.4838 BOND = 4.8003 ANGLE = 17.7144 DIHED = 17.4633 1-4 NB = 11.3227 1-4 EEL = 16.6145 VDWAALS = 2108.5507 EELEC = -16442.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.7562 VIRIAL = 1417.2472 VOLUME = 45734.4652 Density = 0.9874 ------------------------------------------------------------------------------ wrapping first mol.: -35.73607 0.00000 0.00000 wrapping first mol.: -35.73607 0.00000 0.00000 NSTEP = 609000 TIME(PS) = 3218.000 TEMP(K) = 298.29 PRESS = -2.9 Etot = -11560.1327 EKtot = 2688.7476 EPtot = -14248.8802 BOND = 5.4028 ANGLE = 15.1884 DIHED = 16.6133 1-4 NB = 12.4956 1-4 EEL = 17.0017 VDWAALS = 2078.6533 EELEC = -16394.2353 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.5736 VIRIAL = 1322.4668 VOLUME = 45637.3368 Density = 0.9895 ------------------------------------------------------------------------------ wrapping first mol.: -35.79481 0.00000 0.00000 wrapping first mol.: -35.79481 0.00000 0.00000 NSTEP = 610000 TIME(PS) = 3220.000 TEMP(K) = 295.90 PRESS = -305.8 Etot = -11678.1093 EKtot = 2667.2554 EPtot = -14345.3647 BOND = 5.7501 ANGLE = 12.3951 DIHED = 18.2254 1-4 NB = 10.6778 1-4 EEL = 16.9663 VDWAALS = 2087.4876 EELEC = -16496.8669 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.6421 VIRIAL = 1639.4352 VOLUME = 45863.3704 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.76310 0.00000 0.00000 wrapping first mol.: -35.76310 0.00000 0.00000 NSTEP = 611000 TIME(PS) = 3222.000 TEMP(K) = 307.84 PRESS = 295.8 Etot = -11544.3860 EKtot = 2774.8752 EPtot = -14319.2612 BOND = 4.0381 ANGLE = 20.0267 DIHED = 18.8205 1-4 NB = 10.8843 1-4 EEL = 17.6096 VDWAALS = 2197.5553 EELEC = -16588.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.7022 VIRIAL = 1071.5960 VOLUME = 45740.3858 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -35.77873 0.00000 0.00000 wrapping first mol.: -35.77873 0.00000 0.00000 NSTEP = 612000 TIME(PS) = 3224.000 TEMP(K) = 300.25 PRESS = 11.7 Etot = -11583.6688 EKtot = 2706.4019 EPtot = -14290.0706 BOND = 6.0230 ANGLE = 10.9638 DIHED = 18.6128 1-4 NB = 11.1410 1-4 EEL = 16.4652 VDWAALS = 2140.7085 EELEC = -16493.9850 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.8245 VIRIAL = 1314.2962 VOLUME = 45800.9413 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.77948 0.00000 0.00000 wrapping first mol.: -35.77948 0.00000 0.00000 NSTEP = 613000 TIME(PS) = 3226.000 TEMP(K) = 297.64 PRESS = -537.0 Etot = -11626.7196 EKtot = 2682.9351 EPtot = -14309.6547 BOND = 5.5460 ANGLE = 13.3318 DIHED = 18.0274 1-4 NB = 11.2432 1-4 EEL = 16.1475 VDWAALS = 2024.1248 EELEC = -16398.0754 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.5001 VIRIAL = 1864.5841 VOLUME = 45804.9660 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.82210 0.00000 0.00000 wrapping first mol.: -35.82210 0.00000 0.00000 NSTEP = 614000 TIME(PS) = 3228.000 TEMP(K) = 303.08 PRESS = 260.1 Etot = -11539.1890 EKtot = 2731.9607 EPtot = -14271.1497 BOND = 4.6528 ANGLE = 22.5482 DIHED = 18.3821 1-4 NB = 11.4208 1-4 EEL = 15.5176 VDWAALS = 2164.5901 EELEC = -16508.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.4927 VIRIAL = 1090.3704 VOLUME = 45967.2080 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.81113 0.00000 0.00000 wrapping first mol.: -35.81113 0.00000 0.00000 NSTEP = 615000 TIME(PS) = 3230.000 TEMP(K) = 297.80 PRESS = -100.3 Etot = -11613.7549 EKtot = 2684.3794 EPtot = -14298.1343 BOND = 7.1554 ANGLE = 13.5333 DIHED = 17.4852 1-4 NB = 12.1368 1-4 EEL = 17.5623 VDWAALS = 2118.9951 EELEC = -16485.0025 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.1475 VIRIAL = 1448.5668 VOLUME = 45925.7326 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.79719 0.00000 0.00000 wrapping first mol.: -35.79719 0.00000 0.00000 NSTEP = 616000 TIME(PS) = 3232.000 TEMP(K) = 304.07 PRESS = 176.6 Etot = -11594.1849 EKtot = 2740.8535 EPtot = -14335.0384 BOND = 5.4748 ANGLE = 16.5027 DIHED = 18.9534 1-4 NB = 13.3018 1-4 EEL = 16.7838 VDWAALS = 2180.9877 EELEC = -16587.0426 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.3279 VIRIAL = 1152.4093 VOLUME = 45871.5461 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.78590 0.00000 0.00000 wrapping first mol.: -35.78590 0.00000 0.00000 NSTEP = 617000 TIME(PS) = 3234.000 TEMP(K) = 301.39 PRESS = 438.9 Etot = -11549.6389 EKtot = 2716.6870 EPtot = -14266.3259 BOND = 4.8513 ANGLE = 15.9312 DIHED = 17.4117 1-4 NB = 13.9376 1-4 EEL = 16.9636 VDWAALS = 2198.1809 EELEC = -16533.6022 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.3129 VIRIAL = 939.9836 VOLUME = 45827.6107 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.77322 0.00000 0.00000 wrapping first mol.: -35.77322 0.00000 0.00000 NSTEP = 618000 TIME(PS) = 3236.000 TEMP(K) = 298.96 PRESS = -139.5 Etot = -11561.5386 EKtot = 2694.7905 EPtot = -14256.3292 BOND = 7.6187 ANGLE = 13.7884 DIHED = 18.1656 1-4 NB = 12.5258 1-4 EEL = 17.0075 VDWAALS = 2098.1314 EELEC = -16423.5665 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.3207 VIRIAL = 1453.2210 VOLUME = 45780.1143 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.77900 0.00000 0.00000 wrapping first mol.: -35.77900 0.00000 0.00000 NSTEP = 619000 TIME(PS) = 3238.000 TEMP(K) = 303.12 PRESS = 122.0 Etot = -11551.6924 EKtot = 2732.3110 EPtot = -14284.0034 BOND = 4.7206 ANGLE = 10.1448 DIHED = 18.1629 1-4 NB = 11.4402 1-4 EEL = 16.0697 VDWAALS = 2129.8488 EELEC = -16474.3903 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.7490 VIRIAL = 1246.1171 VOLUME = 45801.7743 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.74866 0.00000 0.00000 wrapping first mol.: -35.74866 0.00000 0.00000 NSTEP = 620000 TIME(PS) = 3240.000 TEMP(K) = 301.60 PRESS = 327.3 Etot = -11583.2205 EKtot = 2718.5781 EPtot = -14301.7986 BOND = 4.2607 ANGLE = 13.2494 DIHED = 18.5639 1-4 NB = 11.7892 1-4 EEL = 15.3821 VDWAALS = 2187.9230 EELEC = -16552.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.0125 VIRIAL = 1030.2146 VOLUME = 45684.9238 Density = 0.9885 ------------------------------------------------------------------------------ wrapping first mol.: -35.82574 0.00000 0.00000 wrapping first mol.: -35.82574 0.00000 0.00000 NSTEP = 621000 TIME(PS) = 3242.000 TEMP(K) = 297.57 PRESS = 283.4 Etot = -11560.5521 EKtot = 2682.2854 EPtot = -14242.8375 BOND = 9.1608 ANGLE = 13.3302 DIHED = 20.2537 1-4 NB = 11.5886 1-4 EEL = 15.1837 VDWAALS = 2179.6750 EELEC = -16492.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.3723 VIRIAL = 1063.0090 VOLUME = 45981.1867 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.82171 0.00000 0.00000 wrapping first mol.: -35.82171 0.00000 0.00000 NSTEP = 622000 TIME(PS) = 3244.000 TEMP(K) = 293.50 PRESS = 378.1 Etot = -11699.4790 EKtot = 2645.5420 EPtot = -14345.0210 BOND = 4.5167 ANGLE = 19.3694 DIHED = 18.3630 1-4 NB = 11.6187 1-4 EEL = 15.5289 VDWAALS = 2248.4951 EELEC = -16662.9129 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1283.0532 VIRIAL = 907.8194 VOLUME = 45965.4566 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.83592 0.00000 0.00000 wrapping first mol.: -35.83592 0.00000 0.00000 NSTEP = 623000 TIME(PS) = 3246.000 TEMP(K) = 299.04 PRESS = -119.2 Etot = -11638.7318 EKtot = 2695.5508 EPtot = -14334.2826 BOND = 5.6599 ANGLE = 10.1429 DIHED = 17.5260 1-4 NB = 10.7715 1-4 EEL = 15.9289 VDWAALS = 2131.5009 EELEC = -16525.8126 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.3821 VIRIAL = 1465.8107 VOLUME = 46021.1940 Density = 0.9812 ------------------------------------------------------------------------------ wrapping first mol.: -35.82681 0.00000 0.00000 wrapping first mol.: -35.82681 0.00000 0.00000 NSTEP = 624000 TIME(PS) = 3248.000 TEMP(K) = 290.08 PRESS = -342.5 Etot = -11641.4497 EKtot = 2614.7761 EPtot = -14256.2259 BOND = 4.6415 ANGLE = 18.3557 DIHED = 17.5652 1-4 NB = 10.8864 1-4 EEL = 15.9754 VDWAALS = 2049.5241 EELEC = -16373.1742 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1304.8213 VIRIAL = 1644.8761 VOLUME = 45986.5920 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.83111 0.00000 0.00000 wrapping first mol.: -35.83111 0.00000 0.00000 NSTEP = 625000 TIME(PS) = 3250.000 TEMP(K) = 301.16 PRESS = 5.5 Etot = -11540.3380 EKtot = 2714.5820 EPtot = -14254.9200 BOND = 7.0903 ANGLE = 20.4877 DIHED = 18.4103 1-4 NB = 11.2859 1-4 EEL = 17.0564 VDWAALS = 2147.4780 EELEC = -16476.7287 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.3794 VIRIAL = 1316.9573 VOLUME = 46002.4223 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.82708 0.00000 0.00000 wrapping first mol.: -35.82708 0.00000 0.00000 NSTEP = 626000 TIME(PS) = 3252.000 TEMP(K) = 297.67 PRESS = 325.5 Etot = -11645.4522 EKtot = 2683.1260 EPtot = -14328.5782 BOND = 6.3088 ANGLE = 10.9897 DIHED = 17.4490 1-4 NB = 11.8577 1-4 EEL = 18.1390 VDWAALS = 2209.6226 EELEC = -16602.9450 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.7324 VIRIAL = 1020.5653 VOLUME = 45986.2450 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.86710 0.00000 0.00000 wrapping first mol.: -35.86710 0.00000 0.00000 NSTEP = 627000 TIME(PS) = 3254.000 TEMP(K) = 295.33 PRESS = 150.3 Etot = -11547.7683 EKtot = 2662.0474 EPtot = -14209.8157 BOND = 4.0931 ANGLE = 11.8257 DIHED = 18.3281 1-4 NB = 13.5691 1-4 EEL = 18.0202 VDWAALS = 2178.2385 EELEC = -16453.8903 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1289.6535 VIRIAL = 1139.8798 VOLUME = 46140.8818 Density = 0.9787 ------------------------------------------------------------------------------ wrapping first mol.: -35.90644 0.00000 0.00000 wrapping first mol.: -35.90644 0.00000 0.00000 NSTEP = 628000 TIME(PS) = 3256.000 TEMP(K) = 301.66 PRESS = -116.5 Etot = -11605.7659 EKtot = 2719.1667 EPtot = -14324.9327 BOND = 7.1534 ANGLE = 18.4111 DIHED = 16.8839 1-4 NB = 10.3262 1-4 EEL = 17.2084 VDWAALS = 2156.1200 EELEC = -16551.0359 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.6138 VIRIAL = 1452.0895 VOLUME = 46293.4345 Density = 0.9755 ------------------------------------------------------------------------------ wrapping first mol.: -35.85526 0.00000 0.00000 wrapping first mol.: -35.85526 0.00000 0.00000 NSTEP = 629000 TIME(PS) = 3258.000 TEMP(K) = 302.42 PRESS = 419.7 Etot = -11603.9554 EKtot = 2725.9636 EPtot = -14329.9190 BOND = 7.4140 ANGLE = 14.1706 DIHED = 18.7412 1-4 NB = 10.1923 1-4 EEL = 16.1887 VDWAALS = 2251.0160 EELEC = -16647.6418 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.0794 VIRIAL = 891.3474 VOLUME = 46094.6515 Density = 0.9797 ------------------------------------------------------------------------------ wrapping first mol.: -35.82644 0.00000 0.00000 wrapping first mol.: -35.82644 0.00000 0.00000 NSTEP = 630000 TIME(PS) = 3260.000 TEMP(K) = 297.26 PRESS = 52.4 Etot = -11649.4254 EKtot = 2679.4487 EPtot = -14328.8742 BOND = 3.9023 ANGLE = 18.6867 DIHED = 19.7970 1-4 NB = 13.5913 1-4 EEL = 18.3175 VDWAALS = 2173.6137 EELEC = -16576.7827 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.4694 VIRIAL = 1275.4928 VOLUME = 45984.3380 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.79893 0.00000 0.00000 wrapping first mol.: -35.79893 0.00000 0.00000 NSTEP = 631000 TIME(PS) = 3262.000 TEMP(K) = 298.00 PRESS = -703.9 Etot = -11533.5247 EKtot = 2686.1794 EPtot = -14219.7042 BOND = 3.9176 ANGLE = 16.1605 DIHED = 18.0449 1-4 NB = 13.1482 1-4 EEL = 16.2861 VDWAALS = 1957.1747 EELEC = -16244.4362 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.0024 VIRIAL = 2071.3275 VOLUME = 45880.0488 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.80599 0.00000 0.00000 wrapping first mol.: -35.80599 0.00000 0.00000 NSTEP = 632000 TIME(PS) = 3264.000 TEMP(K) = 296.32 PRESS = 418.9 Etot = -11579.9465 EKtot = 2670.9675 EPtot = -14250.9140 BOND = 4.6303 ANGLE = 13.5794 DIHED = 18.6628 1-4 NB = 11.2953 1-4 EEL = 17.1050 VDWAALS = 2207.0412 EELEC = -16523.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.2915 VIRIAL = 901.1385 VOLUME = 45904.8926 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.86015 0.00000 0.00000 wrapping first mol.: -35.86015 0.00000 0.00000 NSTEP = 633000 TIME(PS) = 3266.000 TEMP(K) = 295.32 PRESS = 151.5 Etot = -11684.9609 EKtot = 2662.0164 EPtot = -14346.9773 BOND = 5.0214 ANGLE = 15.4831 DIHED = 18.6549 1-4 NB = 11.8111 1-4 EEL = 17.2386 VDWAALS = 2211.3420 EELEC = -16626.5284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.3517 VIRIAL = 1157.5280 VOLUME = 46114.0510 Density = 0.9793 ------------------------------------------------------------------------------ wrapping first mol.: -35.81681 0.00000 0.00000 wrapping first mol.: -35.81681 0.00000 0.00000 NSTEP = 634000 TIME(PS) = 3268.000 TEMP(K) = 301.21 PRESS = -48.6 Etot = -11620.7957 EKtot = 2715.0527 EPtot = -14335.8484 BOND = 5.7343 ANGLE = 14.9312 DIHED = 18.0491 1-4 NB = 13.7449 1-4 EEL = 15.5109 VDWAALS = 2131.3937 EELEC = -16535.2126 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.0850 VIRIAL = 1391.3322 VOLUME = 45947.4821 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -35.82413 0.00000 0.00000 wrapping first mol.: -35.82413 0.00000 0.00000 NSTEP = 635000 TIME(PS) = 3270.000 TEMP(K) = 298.11 PRESS = 731.8 Etot = -11600.5134 EKtot = 2687.1685 EPtot = -14287.6818 BOND = 6.6782 ANGLE = 12.5521 DIHED = 18.1791 1-4 NB = 13.1789 1-4 EEL = 17.3660 VDWAALS = 2275.2676 EELEC = -16630.9037 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.8074 VIRIAL = 616.3776 VOLUME = 45974.0641 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.82393 0.00000 0.00000 wrapping first mol.: -35.82393 0.00000 0.00000 NSTEP = 636000 TIME(PS) = 3272.000 TEMP(K) = 309.60 PRESS = -42.9 Etot = -11394.3878 EKtot = 2790.6953 EPtot = -14185.0831 BOND = 6.2273 ANGLE = 13.4692 DIHED = 19.0294 1-4 NB = 10.8026 1-4 EEL = 15.4300 VDWAALS = 2077.8960 EELEC = -16327.9376 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.1441 VIRIAL = 1421.6922 VOLUME = 45974.8618 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.82375 0.00000 0.00000 wrapping first mol.: -35.82375 0.00000 0.00000 NSTEP = 637000 TIME(PS) = 3274.000 TEMP(K) = 298.50 PRESS = 318.9 Etot = -11548.7792 EKtot = 2690.6743 EPtot = -14239.4535 BOND = 5.6648 ANGLE = 15.0682 DIHED = 18.6936 1-4 NB = 11.6671 1-4 EEL = 18.2147 VDWAALS = 2167.0348 EELEC = -16475.7966 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.8572 VIRIAL = 1044.3410 VOLUME = 45973.4293 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.80744 0.00000 0.00000 wrapping first mol.: -35.80744 0.00000 0.00000 NSTEP = 638000 TIME(PS) = 3276.000 TEMP(K) = 300.85 PRESS = -236.6 Etot = -11618.4151 EKtot = 2711.8411 EPtot = -14330.2562 BOND = 2.1890 ANGLE = 14.2022 DIHED = 18.2417 1-4 NB = 12.8310 1-4 EEL = 18.2242 VDWAALS = 2109.1500 EELEC = -16505.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.1300 VIRIAL = 1545.6291 VOLUME = 45911.7957 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.81091 0.00000 0.00000 wrapping first mol.: -35.81091 0.00000 0.00000 NSTEP = 639000 TIME(PS) = 3278.000 TEMP(K) = 296.35 PRESS = -417.1 Etot = -11577.6852 EKtot = 2671.2495 EPtot = -14248.9348 BOND = 6.9320 ANGLE = 10.7337 DIHED = 17.9837 1-4 NB = 11.2614 1-4 EEL = 18.0634 VDWAALS = 2028.0188 EELEC = -16341.9276 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.7298 VIRIAL = 1747.3334 VOLUME = 45925.5140 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.78773 0.00000 0.00000 wrapping first mol.: -35.78773 0.00000 0.00000 NSTEP = 640000 TIME(PS) = 3280.000 TEMP(K) = 302.67 PRESS = -307.9 Etot = -11571.7547 EKtot = 2728.2627 EPtot = -14300.0174 BOND = 8.5842 ANGLE = 9.8965 DIHED = 17.2258 1-4 NB = 12.4706 1-4 EEL = 17.4238 VDWAALS = 2066.2523 EELEC = -16431.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.7373 VIRIAL = 1662.4282 VOLUME = 45836.2009 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.77644 0.00000 0.00000 wrapping first mol.: -35.77644 0.00000 0.00000 NSTEP = 641000 TIME(PS) = 3282.000 TEMP(K) = 302.20 PRESS = -359.8 Etot = -11558.8729 EKtot = 2724.0220 EPtot = -14282.8949 BOND = 3.8532 ANGLE = 12.7936 DIHED = 17.9955 1-4 NB = 13.2682 1-4 EEL = 18.7749 VDWAALS = 2042.9391 EELEC = -16392.5196 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.5078 VIRIAL = 1715.2930 VOLUME = 45792.9211 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.77455 0.00000 0.00000 wrapping first mol.: -35.77455 0.00000 0.00000 NSTEP = 642000 TIME(PS) = 3284.000 TEMP(K) = 306.01 PRESS = -137.8 Etot = -11552.7384 EKtot = 2758.3389 EPtot = -14311.0773 BOND = 3.1446 ANGLE = 12.1782 DIHED = 17.6734 1-4 NB = 14.0535 1-4 EEL = 16.6071 VDWAALS = 2083.5195 EELEC = -16458.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1405.3724 VIRIAL = 1541.6014 VOLUME = 45785.1949 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.74201 0.00000 0.00000 wrapping first mol.: -35.74201 0.00000 0.00000 NSTEP = 643000 TIME(PS) = 3286.000 TEMP(K) = 298.59 PRESS = -26.9 Etot = -11565.9557 EKtot = 2691.4775 EPtot = -14257.4333 BOND = 6.2585 ANGLE = 22.1641 DIHED = 18.3063 1-4 NB = 10.2953 1-4 EEL = 17.1639 VDWAALS = 2091.3225 EELEC = -16422.9438 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.0542 VIRIAL = 1359.6060 VOLUME = 45660.1480 Density = 0.9890 ------------------------------------------------------------------------------ wrapping first mol.: -35.81730 0.00000 0.00000 wrapping first mol.: -35.81730 0.00000 0.00000 NSTEP = 644000 TIME(PS) = 3288.000 TEMP(K) = 298.99 PRESS = 65.7 Etot = -11675.1533 EKtot = 2695.0525 EPtot = -14370.2058 BOND = 9.0818 ANGLE = 21.4046 DIHED = 18.5641 1-4 NB = 12.4075 1-4 EEL = 16.5809 VDWAALS = 2197.8477 EELEC = -16646.0924 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.1028 VIRIAL = 1252.9630 VOLUME = 45949.1210 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -35.80426 0.00000 0.00000 wrapping first mol.: -35.80426 0.00000 0.00000 NSTEP = 645000 TIME(PS) = 3290.000 TEMP(K) = 303.91 PRESS = -100.7 Etot = -11450.1098 EKtot = 2739.3726 EPtot = -14189.4823 BOND = 8.0755 ANGLE = 15.1745 DIHED = 17.6858 1-4 NB = 9.9363 1-4 EEL = 17.1146 VDWAALS = 2063.7994 EELEC = -16321.2683 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1417.1483 VIRIAL = 1516.9407 VOLUME = 45899.2968 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.78311 0.00000 0.00000 wrapping first mol.: -35.78311 0.00000 0.00000 NSTEP = 646000 TIME(PS) = 3292.000 TEMP(K) = 299.65 PRESS = 30.7 Etot = -11554.9705 EKtot = 2701.0447 EPtot = -14256.0151 BOND = 4.4119 ANGLE = 14.9719 DIHED = 18.7235 1-4 NB = 12.1960 1-4 EEL = 14.9160 VDWAALS = 2116.1880 EELEC = -16437.4225 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.6871 VIRIAL = 1315.3107 VOLUME = 45817.7233 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.75950 0.00000 0.00000 wrapping first mol.: -35.75950 0.00000 0.00000 NSTEP = 647000 TIME(PS) = 3294.000 TEMP(K) = 291.67 PRESS = -58.5 Etot = -11611.8839 EKtot = 2629.0840 EPtot = -14240.9678 BOND = 4.8871 ANGLE = 16.6994 DIHED = 17.8939 1-4 NB = 11.6489 1-4 EEL = 16.9643 VDWAALS = 2087.7952 EELEC = -16396.8566 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.6664 VIRIAL = 1396.4165 VOLUME = 45727.2901 Density = 0.9875 ------------------------------------------------------------------------------ wrapping first mol.: -35.74475 0.00000 0.00000 wrapping first mol.: -35.74475 0.00000 0.00000 NSTEP = 648000 TIME(PS) = 3296.000 TEMP(K) = 304.54 PRESS = -234.9 Etot = -11623.0040 EKtot = 2745.0803 EPtot = -14368.0843 BOND = 3.1026 ANGLE = 18.5403 DIHED = 18.3068 1-4 NB = 13.9015 1-4 EEL = 17.1559 VDWAALS = 2108.3623 EELEC = -16547.4537 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.1989 VIRIAL = 1586.8389 VOLUME = 45671.1069 Density = 0.9888 ------------------------------------------------------------------------------ wrapping first mol.: -35.78081 0.00000 0.00000 wrapping first mol.: -35.78081 0.00000 0.00000 NSTEP = 649000 TIME(PS) = 3298.000 TEMP(K) = 295.53 PRESS = -197.8 Etot = -11586.0296 EKtot = 2663.8708 EPtot = -14249.9004 BOND = 7.1049 ANGLE = 14.0155 DIHED = 17.6233 1-4 NB = 11.9022 1-4 EEL = 15.7118 VDWAALS = 2067.2188 EELEC = -16383.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.5341 VIRIAL = 1518.2165 VOLUME = 45809.3553 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.77021 0.00000 0.00000 wrapping first mol.: -35.77021 0.00000 0.00000 NSTEP = 650000 TIME(PS) = 3300.000 TEMP(K) = 288.16 PRESS = -210.9 Etot = -11682.8235 EKtot = 2597.4800 EPtot = -14280.3035 BOND = 5.5217 ANGLE = 10.4291 DIHED = 18.9677 1-4 NB = 12.9928 1-4 EEL = 17.1067 VDWAALS = 2088.7606 EELEC = -16434.0821 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.0119 VIRIAL = 1515.4484 VOLUME = 45768.7000 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.76287 0.00000 0.00000 wrapping first mol.: -35.76287 0.00000 0.00000 NSTEP = 651000 TIME(PS) = 3302.000 TEMP(K) = 306.47 PRESS = 104.2 Etot = -11606.1707 EKtot = 2762.4812 EPtot = -14368.6519 BOND = 3.9391 ANGLE = 12.3526 DIHED = 18.0837 1-4 NB = 11.0022 1-4 EEL = 16.5604 VDWAALS = 2165.4361 EELEC = -16596.0261 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1408.4313 VIRIAL = 1305.5410 VOLUME = 45739.8920 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -35.79053 0.00000 0.00000 wrapping first mol.: -35.79053 0.00000 0.00000 NSTEP = 652000 TIME(PS) = 3304.000 TEMP(K) = 303.06 PRESS = 126.4 Etot = -11589.2862 EKtot = 2731.7349 EPtot = -14321.0211 BOND = 6.1976 ANGLE = 15.6809 DIHED = 19.3605 1-4 NB = 10.4365 1-4 EEL = 16.9355 VDWAALS = 2169.0769 EELEC = -16558.7089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.3471 VIRIAL = 1210.2534 VOLUME = 45846.0401 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.76932 0.00000 0.00000 wrapping first mol.: -35.76932 0.00000 0.00000 NSTEP = 653000 TIME(PS) = 3306.000 TEMP(K) = 291.18 PRESS = 553.8 Etot = -11655.0231 EKtot = 2624.6499 EPtot = -14279.6730 BOND = 5.6373 ANGLE = 10.5013 DIHED = 18.4029 1-4 NB = 11.8519 1-4 EEL = 16.3994 VDWAALS = 2221.1315 EELEC = -16563.5973 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.1881 VIRIAL = 779.9672 VOLUME = 45763.7298 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.82822 0.00000 0.00000 wrapping first mol.: -35.82822 0.00000 0.00000 NSTEP = 654000 TIME(PS) = 3308.000 TEMP(K) = 296.78 PRESS = 206.9 Etot = -11576.0555 EKtot = 2675.1094 EPtot = -14251.1649 BOND = 4.2928 ANGLE = 17.7782 DIHED = 17.6410 1-4 NB = 10.9576 1-4 EEL = 17.6398 VDWAALS = 2168.8539 EELEC = -16488.3282 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.8555 VIRIAL = 1127.3646 VOLUME = 45990.8707 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: -35.80641 0.00000 0.00000 wrapping first mol.: -35.80641 0.00000 0.00000 NSTEP = 655000 TIME(PS) = 3310.000 TEMP(K) = 296.50 PRESS = -466.2 Etot = -11568.8153 EKtot = 2672.6106 EPtot = -14241.4259 BOND = 4.7185 ANGLE = 15.7436 DIHED = 18.0908 1-4 NB = 10.5478 1-4 EEL = 16.8699 VDWAALS = 2008.7089 EELEC = -16316.1054 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.5800 VIRIAL = 1784.7046 VOLUME = 45908.3226 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.77340 0.00000 0.00000 wrapping first mol.: -35.77340 0.00000 0.00000 NSTEP = 656000 TIME(PS) = 3312.000 TEMP(K) = 295.40 PRESS = 315.7 Etot = -11543.8987 EKtot = 2662.7246 EPtot = -14206.6233 BOND = 7.3496 ANGLE = 15.6983 DIHED = 18.0863 1-4 NB = 10.3313 1-4 EEL = 16.8439 VDWAALS = 2154.0877 EELEC = -16429.0206 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1317.5096 VIRIAL = 1005.4559 VOLUME = 45779.8665 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.75493 0.00000 0.00000 wrapping first mol.: -35.75493 0.00000 0.00000 NSTEP = 657000 TIME(PS) = 3314.000 TEMP(K) = 308.74 PRESS = -15.7 Etot = -11614.1225 EKtot = 2782.9111 EPtot = -14397.0336 BOND = 1.9078 ANGLE = 9.0639 DIHED = 18.2818 1-4 NB = 13.5905 1-4 EEL = 16.6629 VDWAALS = 2147.1301 EELEC = -16603.6705 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1391.9232 VIRIAL = 1407.4291 VOLUME = 45709.6604 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: -35.79054 0.00000 0.00000 wrapping first mol.: -35.79054 0.00000 0.00000 NSTEP = 658000 TIME(PS) = 3316.000 TEMP(K) = 298.23 PRESS = 437.4 Etot = -11695.0171 EKtot = 2688.2051 EPtot = -14383.2222 BOND = 5.5944 ANGLE = 16.2115 DIHED = 18.4255 1-4 NB = 11.4171 1-4 EEL = 16.8185 VDWAALS = 2273.7578 EELEC = -16725.4470 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.3670 VIRIAL = 879.4338 VOLUME = 45845.4733 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.84812 0.00000 0.00000 wrapping first mol.: -35.84812 0.00000 0.00000 NSTEP = 659000 TIME(PS) = 3318.000 TEMP(K) = 302.19 PRESS = 128.2 Etot = -11479.2987 EKtot = 2723.8989 EPtot = -14203.1976 BOND = 6.6207 ANGLE = 12.0446 DIHED = 17.7109 1-4 NB = 11.0955 1-4 EEL = 16.6689 VDWAALS = 2121.3635 EELEC = -16388.7017 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.1346 VIRIAL = 1228.6097 VOLUME = 46067.7169 Density = 0.9802 ------------------------------------------------------------------------------ wrapping first mol.: -35.83833 0.00000 0.00000 wrapping first mol.: -35.83833 0.00000 0.00000 NSTEP = 660000 TIME(PS) = 3320.000 TEMP(K) = 301.45 PRESS = -214.8 Etot = -11620.8447 EKtot = 2717.2534 EPtot = -14338.0981 BOND = 2.0202 ANGLE = 17.9943 DIHED = 17.3268 1-4 NB = 13.3081 1-4 EEL = 17.3103 VDWAALS = 2127.7259 EELEC = -16533.7839 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.5671 VIRIAL = 1547.0306 VOLUME = 46030.6830 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: -35.82438 0.00000 0.00000 wrapping first mol.: -35.82438 0.00000 0.00000 NSTEP = 661000 TIME(PS) = 3322.000 TEMP(K) = 295.23 PRESS = -277.5 Etot = -11593.8476 EKtot = 2661.1665 EPtot = -14255.0141 BOND = 5.1503 ANGLE = 14.7736 DIHED = 17.5527 1-4 NB = 11.1754 1-4 EEL = 16.3402 VDWAALS = 2060.0902 EELEC = -16380.0965 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.2163 VIRIAL = 1639.7229 VOLUME = 45977.1008 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.75162 0.00000 0.00000 wrapping first mol.: -35.75162 0.00000 0.00000 NSTEP = 662000 TIME(PS) = 3324.000 TEMP(K) = 300.94 PRESS = 215.9 Etot = -11475.6809 EKtot = 2712.6729 EPtot = -14188.3538 BOND = 6.5986 ANGLE = 14.2106 DIHED = 17.4286 1-4 NB = 10.3818 1-4 EEL = 15.9359 VDWAALS = 2127.4436 EELEC = -16380.3530 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.0449 VIRIAL = 1111.0242 VOLUME = 45696.5124 Density = 0.9882 ------------------------------------------------------------------------------ wrapping first mol.: -35.78540 0.00000 0.00000 wrapping first mol.: -35.78540 0.00000 0.00000 NSTEP = 663000 TIME(PS) = 3326.000 TEMP(K) = 290.19 PRESS = -172.0 Etot = -11646.4733 EKtot = 2615.7754 EPtot = -14262.2487 BOND = 3.8523 ANGLE = 10.7328 DIHED = 18.3318 1-4 NB = 12.7369 1-4 EEL = 15.2917 VDWAALS = 2092.7595 EELEC = -16415.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1278.5785 VIRIAL = 1448.8019 VOLUME = 45826.9517 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.75914 0.00000 0.00000 wrapping first mol.: -35.75914 0.00000 0.00000 NSTEP = 664000 TIME(PS) = 3328.000 TEMP(K) = 306.68 PRESS = -89.9 Etot = -11575.7724 EKtot = 2764.3997 EPtot = -14340.1720 BOND = 4.7599 ANGLE = 15.8723 DIHED = 18.2353 1-4 NB = 10.3403 1-4 EEL = 16.3018 VDWAALS = 2118.0625 EELEC = -16523.7441 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1397.0629 VIRIAL = 1485.7734 VOLUME = 45725.9866 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -35.77704 0.00000 0.00000 wrapping first mol.: -35.77704 0.00000 0.00000 NSTEP = 665000 TIME(PS) = 3330.000 TEMP(K) = 306.54 PRESS = -476.4 Etot = -11553.7291 EKtot = 2763.1448 EPtot = -14316.8739 BOND = 4.0989 ANGLE = 17.0806 DIHED = 18.4623 1-4 NB = 11.3465 1-4 EEL = 17.4772 VDWAALS = 2021.4143 EELEC = -16406.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1381.1793 VIRIAL = 1852.2545 VOLUME = 45795.4750 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.78991 0.00000 0.00000 wrapping first mol.: -35.78991 0.00000 0.00000 NSTEP = 666000 TIME(PS) = 3332.000 TEMP(K) = 299.26 PRESS = -251.0 Etot = -11681.2408 EKtot = 2697.4592 EPtot = -14378.7000 BOND = 4.1640 ANGLE = 13.2903 DIHED = 17.8433 1-4 NB = 10.7799 1-4 EEL = 17.0602 VDWAALS = 2087.9351 EELEC = -16529.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.1172 VIRIAL = 1598.5334 VOLUME = 45844.4308 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.79646 0.00000 0.00000 wrapping first mol.: -35.79646 0.00000 0.00000 NSTEP = 667000 TIME(PS) = 3334.000 TEMP(K) = 302.49 PRESS = -242.2 Etot = -11419.4826 EKtot = 2726.5740 EPtot = -14146.0565 BOND = 6.3825 ANGLE = 14.3505 DIHED = 19.0682 1-4 NB = 10.3398 1-4 EEL = 16.0204 VDWAALS = 2044.6611 EELEC = -16256.8791 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.8701 VIRIAL = 1565.7483 VOLUME = 45869.6124 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.80565 0.00000 0.00000 wrapping first mol.: -35.80565 0.00000 0.00000 NSTEP = 668000 TIME(PS) = 3336.000 TEMP(K) = 304.95 PRESS = -118.5 Etot = -11557.4464 EKtot = 2748.7544 EPtot = -14306.2008 BOND = 6.3165 ANGLE = 10.5289 DIHED = 18.6260 1-4 NB = 10.8717 1-4 EEL = 16.2977 VDWAALS = 2100.9974 EELEC = -16469.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1381.0026 VIRIAL = 1498.4189 VOLUME = 45904.6793 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.82770 0.00000 0.00000 wrapping first mol.: -35.82770 0.00000 0.00000 NSTEP = 669000 TIME(PS) = 3338.000 TEMP(K) = 299.79 PRESS = -312.0 Etot = -11623.4037 EKtot = 2702.2593 EPtot = -14325.6630 BOND = 6.6630 ANGLE = 19.2454 DIHED = 18.0112 1-4 NB = 11.9032 1-4 EEL = 16.7605 VDWAALS = 2083.9309 EELEC = -16482.1772 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.5764 VIRIAL = 1632.3675 VOLUME = 45989.9480 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: -35.86563 0.00000 0.00000 wrapping first mol.: -35.86563 0.00000 0.00000 NSTEP = 670000 TIME(PS) = 3340.000 TEMP(K) = 301.99 PRESS = -67.8 Etot = -11482.4128 EKtot = 2722.1440 EPtot = -14204.5569 BOND = 5.0940 ANGLE = 15.8481 DIHED = 17.5283 1-4 NB = 11.4995 1-4 EEL = 17.2681 VDWAALS = 2085.8659 EELEC = -16357.6607 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.5792 VIRIAL = 1384.1601 VOLUME = 46135.6394 Density = 0.9788 ------------------------------------------------------------------------------ wrapping first mol.: -35.84162 0.00000 0.00000 wrapping first mol.: -35.84162 0.00000 0.00000 NSTEP = 671000 TIME(PS) = 3342.000 TEMP(K) = 297.34 PRESS = -408.8 Etot = -11600.4536 EKtot = 2680.1619 EPtot = -14280.6155 BOND = 4.8170 ANGLE = 11.7903 DIHED = 17.7525 1-4 NB = 10.7799 1-4 EEL = 16.4606 VDWAALS = 2064.8926 EELEC = -16407.1084 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.9421 VIRIAL = 1751.3822 VOLUME = 46043.7711 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: -35.77947 0.00000 0.00000 wrapping first mol.: -35.77947 0.00000 0.00000 NSTEP = 672000 TIME(PS) = 3344.000 TEMP(K) = 302.99 PRESS = -6.6 Etot = -11563.8092 EKtot = 2731.0901 EPtot = -14294.8993 BOND = 3.5915 ANGLE = 17.8468 DIHED = 18.1187 1-4 NB = 11.8472 1-4 EEL = 17.2545 VDWAALS = 2156.9752 EELEC = -16520.5332 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1271.5847 VIRIAL = 1278.1599 VOLUME = 45803.8366 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.75270 0.00000 0.00000 wrapping first mol.: -35.75270 0.00000 0.00000 NSTEP = 673000 TIME(PS) = 3346.000 TEMP(K) = 296.52 PRESS = -85.5 Etot = -11518.9493 EKtot = 2672.8289 EPtot = -14191.7782 BOND = 5.3658 ANGLE = 12.2104 DIHED = 17.7190 1-4 NB = 11.4947 1-4 EEL = 17.1029 VDWAALS = 2060.3463 EELEC = -16316.0172 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.4296 VIRIAL = 1425.7728 VOLUME = 45701.2762 Density = 0.9881 ------------------------------------------------------------------------------ wrapping first mol.: -35.82569 0.00000 0.00000 wrapping first mol.: -35.82569 0.00000 0.00000 NSTEP = 674000 TIME(PS) = 3348.000 TEMP(K) = 296.63 PRESS = -101.7 Etot = -11497.4381 EKtot = 2673.7502 EPtot = -14171.1884 BOND = 1.9972 ANGLE = 14.6910 DIHED = 17.6000 1-4 NB = 11.8537 1-4 EEL = 16.5090 VDWAALS = 2064.1661 EELEC = -16298.0054 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.7266 VIRIAL = 1423.7174 VOLUME = 45981.7789 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.74960 0.00000 0.00000 wrapping first mol.: -35.74960 0.00000 0.00000 NSTEP = 675000 TIME(PS) = 3350.000 TEMP(K) = 299.14 PRESS = -35.7 Etot = -11554.0780 EKtot = 2696.3809 EPtot = -14250.4589 BOND = 5.2222 ANGLE = 14.9937 DIHED = 17.6803 1-4 NB = 11.4992 1-4 EEL = 16.2571 VDWAALS = 2089.0941 EELEC = -16405.2055 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.4575 VIRIAL = 1351.7122 VOLUME = 45689.2756 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.78456 0.00000 0.00000 wrapping first mol.: -35.78456 0.00000 0.00000 NSTEP = 676000 TIME(PS) = 3352.000 TEMP(K) = 299.02 PRESS = -39.1 Etot = -11561.9906 EKtot = 2695.3535 EPtot = -14257.3441 BOND = 7.7673 ANGLE = 18.0635 DIHED = 17.2926 1-4 NB = 12.0498 1-4 EEL = 17.4042 VDWAALS = 2095.5604 EELEC = -16425.4820 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.6043 VIRIAL = 1381.2774 VOLUME = 45823.4411 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.85038 0.00000 0.00000 wrapping first mol.: -35.85038 0.00000 0.00000 NSTEP = 677000 TIME(PS) = 3354.000 TEMP(K) = 304.62 PRESS = -60.7 Etot = -11491.2045 EKtot = 2745.7803 EPtot = -14236.9847 BOND = 6.0815 ANGLE = 11.8646 DIHED = 17.9370 1-4 NB = 12.1005 1-4 EEL = 15.8727 VDWAALS = 2100.8208 EELEC = -16401.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.8999 VIRIAL = 1421.3281 VOLUME = 46076.8103 Density = 0.9801 ------------------------------------------------------------------------------ wrapping first mol.: -35.79877 0.00000 0.00000 wrapping first mol.: -35.79877 0.00000 0.00000 NSTEP = 678000 TIME(PS) = 3356.000 TEMP(K) = 304.27 PRESS = -407.9 Etot = -11557.5091 EKtot = 2742.6707 EPtot = -14300.1798 BOND = 10.1159 ANGLE = 16.7366 DIHED = 17.8851 1-4 NB = 11.5899 1-4 EEL = 17.5326 VDWAALS = 2042.0032 EELEC = -16416.0431 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.4708 VIRIAL = 1747.5199 VOLUME = 45878.8364 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.82205 0.00000 0.00000 wrapping first mol.: -35.82205 0.00000 0.00000 NSTEP = 679000 TIME(PS) = 3358.000 TEMP(K) = 305.72 PRESS = -241.1 Etot = -11526.4983 EKtot = 2755.6951 EPtot = -14282.1933 BOND = 5.7259 ANGLE = 15.8436 DIHED = 17.5437 1-4 NB = 10.8694 1-4 EEL = 16.3031 VDWAALS = 2090.9776 EELEC = -16439.4566 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.4989 VIRIAL = 1589.7643 VOLUME = 45968.0285 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.86841 0.00000 0.00000 wrapping first mol.: -35.86841 0.00000 0.00000 NSTEP = 680000 TIME(PS) = 3360.000 TEMP(K) = 300.69 PRESS = 527.6 Etot = -11508.0036 EKtot = 2710.3477 EPtot = -14218.3513 BOND = 8.7063 ANGLE = 15.9319 DIHED = 18.3997 1-4 NB = 9.6671 1-4 EEL = 17.1640 VDWAALS = 2256.1503 EELEC = -16544.3706 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.5985 VIRIAL = 790.8937 VOLUME = 46145.1758 Density = 0.9786 ------------------------------------------------------------------------------ wrapping first mol.: -35.84575 0.00000 0.00000 wrapping first mol.: -35.84575 0.00000 0.00000 NSTEP = 681000 TIME(PS) = 3362.000 TEMP(K) = 304.57 PRESS = -300.2 Etot = -11490.8545 EKtot = 2745.3933 EPtot = -14236.2478 BOND = 5.4832 ANGLE = 14.7185 DIHED = 18.5266 1-4 NB = 13.3499 1-4 EEL = 16.8489 VDWAALS = 2053.7653 EELEC = -16358.9401 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.7694 VIRIAL = 1673.2801 VOLUME = 46059.4666 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -35.83298 0.00000 0.00000 wrapping first mol.: -35.83298 0.00000 0.00000 NSTEP = 682000 TIME(PS) = 3364.000 TEMP(K) = 297.62 PRESS = 100.4 Etot = -11495.1683 EKtot = 2682.6941 EPtot = -14177.8624 BOND = 5.6841 ANGLE = 13.8041 DIHED = 18.6148 1-4 NB = 10.4261 1-4 EEL = 15.5661 VDWAALS = 2133.3294 EELEC = -16375.2870 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.8726 VIRIAL = 1226.1286 VOLUME = 46009.4175 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.78725 0.00000 0.00000 wrapping first mol.: -35.78725 0.00000 0.00000 NSTEP = 683000 TIME(PS) = 3366.000 TEMP(K) = 310.59 PRESS = 169.2 Etot = -11584.9457 EKtot = 2799.6260 EPtot = -14384.5716 BOND = 5.9011 ANGLE = 12.7841 DIHED = 18.1336 1-4 NB = 9.8245 1-4 EEL = 15.4524 VDWAALS = 2182.9353 EELEC = -16629.6026 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.7062 VIRIAL = 1216.2465 VOLUME = 45833.3755 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.82473 0.00000 0.00000 wrapping first mol.: -35.82473 0.00000 0.00000 NSTEP = 684000 TIME(PS) = 3368.000 TEMP(K) = 294.10 PRESS = -67.6 Etot = -11676.4594 EKtot = 2650.9590 EPtot = -14327.4184 BOND = 3.1387 ANGLE = 15.1006 DIHED = 18.2269 1-4 NB = 12.6105 1-4 EEL = 16.4869 VDWAALS = 2130.3739 EELEC = -16523.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.8373 VIRIAL = 1392.9925 VOLUME = 45978.0183 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.82667 0.00000 0.00000 wrapping first mol.: -35.82667 0.00000 0.00000 NSTEP = 685000 TIME(PS) = 3370.000 TEMP(K) = 297.84 PRESS = -5.2 Etot = -11546.4569 EKtot = 2684.7112 EPtot = -14231.1680 BOND = 1.8439 ANGLE = 15.0448 DIHED = 18.7917 1-4 NB = 12.1110 1-4 EEL = 15.4114 VDWAALS = 2119.4928 EELEC = -16413.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1306.0442 VIRIAL = 1311.2310 VOLUME = 45985.3337 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.81920 0.00000 0.00000 wrapping first mol.: -35.81920 0.00000 0.00000 NSTEP = 686000 TIME(PS) = 3372.000 TEMP(K) = 297.31 PRESS = 566.4 Etot = -11591.8060 EKtot = 2679.9663 EPtot = -14271.7723 BOND = 6.8957 ANGLE = 16.4311 DIHED = 18.2527 1-4 NB = 10.1858 1-4 EEL = 15.5568 VDWAALS = 2246.4389 EELEC = -16585.5332 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.3662 VIRIAL = 770.3711 VOLUME = 45955.4256 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.85054 0.00000 0.00000 wrapping first mol.: -35.85054 0.00000 0.00000 NSTEP = 687000 TIME(PS) = 3374.000 TEMP(K) = 291.32 PRESS = 287.6 Etot = -11601.2865 EKtot = 2625.9019 EPtot = -14227.1883 BOND = 3.9699 ANGLE = 17.2476 DIHED = 18.7260 1-4 NB = 14.9469 1-4 EEL = 16.4945 VDWAALS = 2168.9869 EELEC = -16467.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.9237 VIRIAL = 1046.8254 VOLUME = 46076.7225 Density = 0.9801 ------------------------------------------------------------------------------ wrapping first mol.: -35.85804 0.00000 0.00000 wrapping first mol.: -35.85804 0.00000 0.00000 NSTEP = 688000 TIME(PS) = 3376.000 TEMP(K) = 305.61 PRESS = -387.3 Etot = -11471.1277 EKtot = 2754.7676 EPtot = -14225.8952 BOND = 5.6522 ANGLE = 15.9730 DIHED = 17.7474 1-4 NB = 10.4463 1-4 EEL = 15.3649 VDWAALS = 2034.5432 EELEC = -16325.6221 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1388.9674 VIRIAL = 1774.4914 VOLUME = 46107.0416 Density = 0.9794 ------------------------------------------------------------------------------ wrapping first mol.: -35.77421 0.00000 0.00000 wrapping first mol.: -35.77421 0.00000 0.00000 NSTEP = 689000 TIME(PS) = 3378.000 TEMP(K) = 294.63 PRESS = -457.5 Etot = -11639.9139 EKtot = 2655.7759 EPtot = -14295.6897 BOND = 4.3568 ANGLE = 17.1993 DIHED = 17.7629 1-4 NB = 10.7197 1-4 EEL = 18.7349 VDWAALS = 2020.9624 EELEC = -16385.4257 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.7328 VIRIAL = 1785.9757 VOLUME = 45784.5744 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.77287 0.00000 0.00000 wrapping first mol.: -35.77287 0.00000 0.00000 NSTEP = 690000 TIME(PS) = 3380.000 TEMP(K) = 309.21 PRESS = -122.3 Etot = -11587.1447 EKtot = 2787.1448 EPtot = -14374.2894 BOND = 4.3097 ANGLE = 17.3685 DIHED = 17.7137 1-4 NB = 9.6056 1-4 EEL = 18.5340 VDWAALS = 2132.7973 EELEC = -16574.6182 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1419.8408 VIRIAL = 1540.6874 VOLUME = 45778.7477 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.78620 0.00000 0.00000 wrapping first mol.: -35.78620 0.00000 0.00000 NSTEP = 691000 TIME(PS) = 3382.000 TEMP(K) = 306.56 PRESS = 60.4 Etot = -11532.2726 EKtot = 2763.2817 EPtot = -14295.5544 BOND = 5.6091 ANGLE = 13.8192 DIHED = 17.1910 1-4 NB = 11.4455 1-4 EEL = 18.0081 VDWAALS = 2123.3694 EELEC = -16484.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1392.3401 VIRIAL = 1332.5940 VOLUME = 45829.5411 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.73951 0.00000 0.00000 wrapping first mol.: -35.73951 0.00000 0.00000 NSTEP = 692000 TIME(PS) = 3384.000 TEMP(K) = 297.22 PRESS = -102.6 Etot = -11573.6813 EKtot = 2679.1147 EPtot = -14252.7961 BOND = 3.4523 ANGLE = 12.1927 DIHED = 18.1310 1-4 NB = 12.4773 1-4 EEL = 16.5568 VDWAALS = 2076.5112 EELEC = -16392.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.1420 VIRIAL = 1438.3182 VOLUME = 45650.7391 Density = 0.9892 ------------------------------------------------------------------------------ wrapping first mol.: -35.77506 0.00000 0.00000 wrapping first mol.: -35.77506 0.00000 0.00000 NSTEP = 693000 TIME(PS) = 3386.000 TEMP(K) = 296.40 PRESS = 24.6 Etot = -11670.0770 EKtot = 2671.7341 EPtot = -14341.8112 BOND = 3.7181 ANGLE = 13.7566 DIHED = 17.3875 1-4 NB = 11.7699 1-4 EEL = 17.0509 VDWAALS = 2168.9164 EELEC = -16574.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.6641 VIRIAL = 1314.3527 VOLUME = 45786.8575 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.78043 0.00000 0.00000 wrapping first mol.: -35.78043 0.00000 0.00000 NSTEP = 694000 TIME(PS) = 3388.000 TEMP(K) = 301.09 PRESS = -163.7 Etot = -11633.4623 EKtot = 2714.0188 EPtot = -14347.4811 BOND = 7.5550 ANGLE = 15.0109 DIHED = 17.4108 1-4 NB = 10.1148 1-4 EEL = 17.2646 VDWAALS = 2110.6161 EELEC = -16525.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.7260 VIRIAL = 1488.6197 VOLUME = 45807.8529 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.73536 0.00000 0.00000 wrapping first mol.: -35.73536 0.00000 0.00000 NSTEP = 695000 TIME(PS) = 3390.000 TEMP(K) = 301.87 PRESS = 116.9 Etot = -11543.9117 EKtot = 2720.9822 EPtot = -14264.8939 BOND = 3.9048 ANGLE = 16.1145 DIHED = 16.5237 1-4 NB = 12.6062 1-4 EEL = 16.7682 VDWAALS = 2127.0721 EELEC = -16457.8833 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.3135 VIRIAL = 1233.1084 VOLUME = 45634.4053 Density = 0.9896 ------------------------------------------------------------------------------ wrapping first mol.: -35.75194 0.00000 0.00000 wrapping first mol.: -35.75194 0.00000 0.00000 NSTEP = 696000 TIME(PS) = 3392.000 TEMP(K) = 302.43 PRESS = 78.6 Etot = -11536.3752 EKtot = 2726.0381 EPtot = -14262.4133 BOND = 3.2398 ANGLE = 13.1146 DIHED = 18.1794 1-4 NB = 11.8301 1-4 EEL = 16.7947 VDWAALS = 2115.1392 EELEC = -16440.7112 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.9419 VIRIAL = 1265.3721 VOLUME = 45698.0143 Density = 0.9882 ------------------------------------------------------------------------------ wrapping first mol.: -35.82502 0.00000 0.00000 wrapping first mol.: -35.82502 0.00000 0.00000 NSTEP = 697000 TIME(PS) = 3394.000 TEMP(K) = 297.04 PRESS = -14.5 Etot = -11635.0477 EKtot = 2677.4861 EPtot = -14312.5338 BOND = 2.1066 ANGLE = 16.7217 DIHED = 16.4811 1-4 NB = 13.6014 1-4 EEL = 17.4273 VDWAALS = 2115.9581 EELEC = -16494.8300 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.6360 VIRIAL = 1355.0055 VOLUME = 45979.0121 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.84203 0.00000 0.00000 wrapping first mol.: -35.84203 0.00000 0.00000 NSTEP = 698000 TIME(PS) = 3396.000 TEMP(K) = 305.96 PRESS = 35.9 Etot = -11565.3739 EKtot = 2757.9292 EPtot = -14323.3031 BOND = 6.2435 ANGLE = 13.0794 DIHED = 18.5284 1-4 NB = 11.7573 1-4 EEL = 17.3882 VDWAALS = 2157.4777 EELEC = -16547.7777 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.7651 VIRIAL = 1344.0921 VOLUME = 46044.4281 Density = 0.9807 ------------------------------------------------------------------------------ wrapping first mol.: -35.76572 0.00000 0.00000 wrapping first mol.: -35.76572 0.00000 0.00000 NSTEP = 699000 TIME(PS) = 3398.000 TEMP(K) = 301.29 PRESS = 18.0 Etot = -11571.0574 EKtot = 2715.7908 EPtot = -14286.8482 BOND = 2.9314 ANGLE = 14.0489 DIHED = 17.1272 1-4 NB = 11.6988 1-4 EEL = 18.5496 VDWAALS = 2103.0578 EELEC = -16454.2619 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.9225 VIRIAL = 1349.1336 VOLUME = 45751.0123 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: -35.81690 0.00000 0.00000 wrapping first mol.: -35.81690 0.00000 0.00000 NSTEP = 700000 TIME(PS) = 3400.000 TEMP(K) = 303.05 PRESS = -405.6 Etot = -11605.0487 EKtot = 2731.6948 EPtot = -14336.7435 BOND = 5.7414 ANGLE = 11.9461 DIHED = 18.7967 1-4 NB = 11.9481 1-4 EEL = 17.6325 VDWAALS = 2060.9906 EELEC = -16463.7989 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1394.7322 VIRIAL = 1797.1080 VOLUME = 45948.5533 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -35.84438 0.00000 0.00000 wrapping first mol.: -35.84438 0.00000 0.00000 NSTEP = 701000 TIME(PS) = 3402.000 TEMP(K) = 302.79 PRESS = -232.0 Etot = -11500.6145 EKtot = 2729.3491 EPtot = -14229.9636 BOND = 7.0701 ANGLE = 12.7300 DIHED = 18.5168 1-4 NB = 11.3628 1-4 EEL = 17.4883 VDWAALS = 2065.3882 EELEC = -16362.5198 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.6919 VIRIAL = 1582.3951 VOLUME = 46054.0463 Density = 0.9805 ------------------------------------------------------------------------------ wrapping first mol.: -35.80333 0.00000 0.00000 wrapping first mol.: -35.80333 0.00000 0.00000 NSTEP = 702000 TIME(PS) = 3404.000 TEMP(K) = 294.53 PRESS = -52.0 Etot = -11533.7355 EKtot = 2654.8589 EPtot = -14188.5944 BOND = 6.7166 ANGLE = 13.8955 DIHED = 18.1981 1-4 NB = 11.2086 1-4 EEL = 17.5445 VDWAALS = 2084.7434 EELEC = -16340.9012 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1304.5863 VIRIAL = 1356.0810 VOLUME = 45895.6126 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.79558 0.00000 0.00000 wrapping first mol.: -35.79558 0.00000 0.00000 NSTEP = 703000 TIME(PS) = 3406.000 TEMP(K) = 298.02 PRESS = -49.2 Etot = -11553.5460 EKtot = 2686.2834 EPtot = -14239.8295 BOND = 5.6233 ANGLE = 18.3665 DIHED = 17.7199 1-4 NB = 8.6001 1-4 EEL = 16.3246 VDWAALS = 2094.8094 EELEC = -16401.2732 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.9041 VIRIAL = 1387.6384 VOLUME = 45865.8254 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.77258 0.00000 0.00000 wrapping first mol.: -35.77258 0.00000 0.00000 NSTEP = 704000 TIME(PS) = 3408.000 TEMP(K) = 298.18 PRESS = 222.7 Etot = -11562.4995 EKtot = 2687.7920 EPtot = -14250.2915 BOND = 5.1281 ANGLE = 14.8692 DIHED = 17.6021 1-4 NB = 12.6485 1-4 EEL = 16.4919 VDWAALS = 2151.9467 EELEC = -16468.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.7722 VIRIAL = 1132.6327 VOLUME = 45776.8970 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.79924 0.00000 0.00000 wrapping first mol.: -35.79924 0.00000 0.00000 NSTEP = 705000 TIME(PS) = 3410.000 TEMP(K) = 291.88 PRESS = 223.5 Etot = -11692.2153 EKtot = 2630.9763 EPtot = -14323.1916 BOND = 1.7878 ANGLE = 20.5441 DIHED = 17.7492 1-4 NB = 13.5135 1-4 EEL = 15.0267 VDWAALS = 2200.2654 EELEC = -16592.0783 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.3753 VIRIAL = 1091.9685 VOLUME = 45879.3488 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.80854 0.00000 0.00000 wrapping first mol.: -35.80854 0.00000 0.00000 NSTEP = 706000 TIME(PS) = 3412.000 TEMP(K) = 300.05 PRESS = -96.7 Etot = -11634.4529 EKtot = 2704.6223 EPtot = -14339.0752 BOND = 5.9556 ANGLE = 16.7736 DIHED = 17.6791 1-4 NB = 11.5965 1-4 EEL = 16.0337 VDWAALS = 2129.2540 EELEC = -16536.3678 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.4934 VIRIAL = 1446.3915 VOLUME = 45915.7598 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.77800 0.00000 0.00000 wrapping first mol.: -35.77800 0.00000 0.00000 NSTEP = 707000 TIME(PS) = 3414.000 TEMP(K) = 296.06 PRESS = -173.7 Etot = -11632.4142 EKtot = 2668.6133 EPtot = -14301.0275 BOND = 5.2453 ANGLE = 17.5378 DIHED = 18.4353 1-4 NB = 12.4242 1-4 EEL = 14.9320 VDWAALS = 2108.3114 EELEC = -16477.9135 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1314.3724 VIRIAL = 1486.1220 VOLUME = 45798.5401 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.76075 0.00000 0.00000 wrapping first mol.: -35.76075 0.00000 0.00000 NSTEP = 708000 TIME(PS) = 3416.000 TEMP(K) = 299.98 PRESS = -378.3 Etot = -11680.2610 EKtot = 2703.9810 EPtot = -14384.2419 BOND = 5.7188 ANGLE = 14.7216 DIHED = 18.7887 1-4 NB = 12.3297 1-4 EEL = 15.2010 VDWAALS = 2083.1841 EELEC = -16534.1860 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.6300 VIRIAL = 1709.1869 VOLUME = 45732.7537 Density = 0.9874 ------------------------------------------------------------------------------ wrapping first mol.: -35.76942 0.00000 0.00000 wrapping first mol.: -35.76942 0.00000 0.00000 NSTEP = 709000 TIME(PS) = 3418.000 TEMP(K) = 295.49 PRESS = 285.2 Etot = -11689.2307 EKtot = 2663.4922 EPtot = -14352.7229 BOND = 2.3634 ANGLE = 18.0740 DIHED = 17.5274 1-4 NB = 12.3199 1-4 EEL = 17.9825 VDWAALS = 2214.8198 EELEC = -16635.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.5974 VIRIAL = 1075.7741 VOLUME = 45764.6597 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.77509 0.00000 0.00000 wrapping first mol.: -35.77509 0.00000 0.00000 NSTEP = 710000 TIME(PS) = 3420.000 TEMP(K) = 295.74 PRESS = 69.9 Etot = -11552.2270 EKtot = 2665.7512 EPtot = -14217.9782 BOND = 3.4125 ANGLE = 19.2988 DIHED = 17.3120 1-4 NB = 15.8365 1-4 EEL = 18.2983 VDWAALS = 2125.1723 EELEC = -16417.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1314.6054 VIRIAL = 1245.5343 VOLUME = 45786.8451 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.76617 0.00000 0.00000 wrapping first mol.: -35.76617 0.00000 0.00000 NSTEP = 711000 TIME(PS) = 3422.000 TEMP(K) = 295.74 PRESS = 97.0 Etot = -11575.9139 EKtot = 2665.7314 EPtot = -14241.6453 BOND = 2.2496 ANGLE = 14.7858 DIHED = 16.7946 1-4 NB = 12.7960 1-4 EEL = 17.0668 VDWAALS = 2117.8168 EELEC = -16423.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.2691 VIRIAL = 1244.4049 VOLUME = 45752.5677 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: -35.79325 0.00000 0.00000 wrapping first mol.: -35.79325 0.00000 0.00000 NSTEP = 712000 TIME(PS) = 3424.000 TEMP(K) = 300.53 PRESS = -169.3 Etot = -11496.2069 EKtot = 2708.9148 EPtot = -14205.1217 BOND = 5.6606 ANGLE = 10.9251 DIHED = 18.2438 1-4 NB = 11.6809 1-4 EEL = 16.9826 VDWAALS = 2039.5416 EELEC = -16308.1564 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.1354 VIRIAL = 1523.7929 VOLUME = 45857.0957 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.79986 0.00000 0.00000 wrapping first mol.: -35.79986 0.00000 0.00000 NSTEP = 713000 TIME(PS) = 3426.000 TEMP(K) = 302.62 PRESS = -21.0 Etot = -11505.4616 EKtot = 2727.8203 EPtot = -14233.2819 BOND = 4.1246 ANGLE = 13.7427 DIHED = 17.4906 1-4 NB = 9.6103 1-4 EEL = 18.1272 VDWAALS = 2112.7316 EELEC = -16409.1088 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.9610 VIRIAL = 1378.7993 VOLUME = 45882.2093 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.82808 0.00000 0.00000 wrapping first mol.: -35.82808 0.00000 0.00000 NSTEP = 714000 TIME(PS) = 3428.000 TEMP(K) = 286.91 PRESS = 303.1 Etot = -11646.5397 EKtot = 2586.1353 EPtot = -14232.6750 BOND = 6.3396 ANGLE = 15.6430 DIHED = 18.4153 1-4 NB = 11.9601 1-4 EEL = 16.6556 VDWAALS = 2194.0293 EELEC = -16495.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1279.4062 VIRIAL = 978.4661 VOLUME = 45990.1448 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: -35.79104 0.00000 0.00000 wrapping first mol.: -35.79104 0.00000 0.00000 NSTEP = 715000 TIME(PS) = 3430.000 TEMP(K) = 302.61 PRESS = -346.1 Etot = -11564.8590 EKtot = 2727.7124 EPtot = -14292.5715 BOND = 2.8813 ANGLE = 14.5164 DIHED = 18.0388 1-4 NB = 13.5142 1-4 EEL = 17.4801 VDWAALS = 2060.8669 EELEC = -16419.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.2446 VIRIAL = 1695.9010 VOLUME = 45848.9869 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.77290 0.00000 0.00000 wrapping first mol.: -35.77290 0.00000 0.00000 NSTEP = 716000 TIME(PS) = 3432.000 TEMP(K) = 295.43 PRESS = -15.4 Etot = -11640.0604 EKtot = 2662.9670 EPtot = -14303.0274 BOND = 4.8902 ANGLE = 12.0491 DIHED = 18.2710 1-4 NB = 12.9120 1-4 EEL = 16.9920 VDWAALS = 2137.9584 EELEC = -16506.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.4073 VIRIAL = 1328.6441 VOLUME = 45778.6243 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.79970 0.00000 0.00000 wrapping first mol.: -35.79970 0.00000 0.00000 NSTEP = 717000 TIME(PS) = 3434.000 TEMP(K) = 301.26 PRESS = -306.3 Etot = -11542.6444 EKtot = 2715.5266 EPtot = -14258.1710 BOND = 4.4288 ANGLE = 13.7059 DIHED = 17.6421 1-4 NB = 11.1502 1-4 EEL = 16.7122 VDWAALS = 2060.1874 EELEC = -16381.9977 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.7128 VIRIAL = 1654.1707 VOLUME = 45882.1751 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.81465 0.00000 0.00000 wrapping first mol.: -35.81465 0.00000 0.00000 NSTEP = 718000 TIME(PS) = 3436.000 TEMP(K) = 294.11 PRESS = 96.1 Etot = -11571.4828 EKtot = 2651.0979 EPtot = -14222.5807 BOND = 4.7872 ANGLE = 13.9720 DIHED = 18.7628 1-4 NB = 13.5716 1-4 EEL = 15.8358 VDWAALS = 2113.5358 EELEC = -16403.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.7749 VIRIAL = 1245.4232 VOLUME = 45938.8781 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.79167 0.00000 0.00000 wrapping first mol.: -35.79167 0.00000 0.00000 NSTEP = 719000 TIME(PS) = 3438.000 TEMP(K) = 300.38 PRESS = -368.2 Etot = -11567.3154 EKtot = 2707.6372 EPtot = -14274.9526 BOND = 3.0023 ANGLE = 15.9784 DIHED = 17.9472 1-4 NB = 10.7768 1-4 EEL = 17.5573 VDWAALS = 2062.2036 EELEC = -16402.4183 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1300.3356 VIRIAL = 1664.8972 VOLUME = 45851.4626 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.84569 0.00000 0.00000 wrapping first mol.: -35.84569 0.00000 0.00000 NSTEP = 720000 TIME(PS) = 3440.000 TEMP(K) = 301.63 PRESS = -584.7 Etot = -11574.2738 EKtot = 2718.8447 EPtot = -14293.1185 BOND = 9.5542 ANGLE = 18.3049 DIHED = 17.6963 1-4 NB = 10.4411 1-4 EEL = 15.5022 VDWAALS = 2046.4042 EELEC = -16411.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1296.9805 VIRIAL = 1878.4580 VOLUME = 46059.8056 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -35.81338 0.00000 0.00000 wrapping first mol.: -35.81338 0.00000 0.00000 NSTEP = 721000 TIME(PS) = 3442.000 TEMP(K) = 290.67 PRESS = -38.0 Etot = -11677.0441 EKtot = 2620.0869 EPtot = -14297.1311 BOND = 3.0412 ANGLE = 17.0309 DIHED = 18.4647 1-4 NB = 13.3966 1-4 EEL = 16.7876 VDWAALS = 2125.6658 EELEC = -16491.5179 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.9681 VIRIAL = 1345.6688 VOLUME = 45934.2471 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.81174 0.00000 0.00000 wrapping first mol.: -35.81174 0.00000 0.00000 NSTEP = 722000 TIME(PS) = 3444.000 TEMP(K) = 296.17 PRESS = -185.6 Etot = -11537.8125 EKtot = 2669.6746 EPtot = -14207.4870 BOND = 7.2220 ANGLE = 14.9514 DIHED = 18.2108 1-4 NB = 10.6571 1-4 EEL = 17.3369 VDWAALS = 2081.6400 EELEC = -16357.5053 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.9803 VIRIAL = 1497.0274 VOLUME = 45928.2597 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.79972 0.00000 35.79972 wrapping first mol.: -35.79972 0.00000 35.79972 NSTEP = 723000 TIME(PS) = 3446.000 TEMP(K) = 296.12 PRESS = -300.3 Etot = -11608.3912 EKtot = 2669.1858 EPtot = -14277.5770 BOND = 4.4524 ANGLE = 19.3073 DIHED = 16.8710 1-4 NB = 15.3262 1-4 EEL = 17.9849 VDWAALS = 2078.1433 EELEC = -16429.6621 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1271.4734 VIRIAL = 1568.9855 VOLUME = 45882.2347 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.85414 0.00000 0.00000 wrapping first mol.: -35.85414 0.00000 0.00000 NSTEP = 724000 TIME(PS) = 3448.000 TEMP(K) = 298.01 PRESS = 299.5 Etot = -11536.7132 EKtot = 2686.1890 EPtot = -14222.9022 BOND = 5.0394 ANGLE = 18.7881 DIHED = 17.0063 1-4 NB = 9.8725 1-4 EEL = 15.7047 VDWAALS = 2185.5744 EELEC = -16474.8877 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.4056 VIRIAL = 1026.3178 VOLUME = 46090.5663 Density = 0.9798 ------------------------------------------------------------------------------ wrapping first mol.: -35.85195 0.00000 0.00000 wrapping first mol.: -35.85195 0.00000 0.00000 NSTEP = 725000 TIME(PS) = 3450.000 TEMP(K) = 294.07 PRESS = -91.6 Etot = -11617.0618 EKtot = 2650.7224 EPtot = -14267.7843 BOND = 4.2719 ANGLE = 15.7019 DIHED = 17.5180 1-4 NB = 11.9844 1-4 EEL = 15.6318 VDWAALS = 2127.6268 EELEC = -16460.5191 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.9679 VIRIAL = 1404.0944 VOLUME = 46082.9283 Density = 0.9799 ------------------------------------------------------------------------------ wrapping first mol.: -35.82894 0.00000 0.00000 wrapping first mol.: -35.82894 0.00000 0.00000 NSTEP = 726000 TIME(PS) = 3452.000 TEMP(K) = 296.44 PRESS = -69.8 Etot = -11557.5574 EKtot = 2672.1123 EPtot = -14229.6697 BOND = 6.4627 ANGLE = 16.9177 DIHED = 17.1891 1-4 NB = 12.1260 1-4 EEL = 15.2195 VDWAALS = 2110.6704 EELEC = -16408.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.5305 VIRIAL = 1393.8506 VOLUME = 45994.2030 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.82110 0.00000 0.00000 wrapping first mol.: -35.82110 0.00000 0.00000 NSTEP = 727000 TIME(PS) = 3454.000 TEMP(K) = 306.08 PRESS = -237.0 Etot = -11580.3909 EKtot = 2758.9712 EPtot = -14339.3621 BOND = 10.4984 ANGLE = 14.4092 DIHED = 17.4621 1-4 NB = 9.0263 1-4 EEL = 15.6568 VDWAALS = 2101.5275 EELEC = -16507.9423 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.1884 VIRIAL = 1558.4150 VOLUME = 45964.3771 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -35.80893 0.00000 0.00000 wrapping first mol.: -35.80893 0.00000 0.00000 NSTEP = 728000 TIME(PS) = 3456.000 TEMP(K) = 297.52 PRESS = 43.3 Etot = -11569.1365 EKtot = 2681.7827 EPtot = -14250.9192 BOND = 6.8020 ANGLE = 15.9768 DIHED = 16.9148 1-4 NB = 11.3012 1-4 EEL = 16.2426 VDWAALS = 2122.9145 EELEC = -16441.0711 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.5414 VIRIAL = 1287.5816 VOLUME = 45916.9857 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.80792 0.00000 0.00000 wrapping first mol.: -35.80792 0.00000 0.00000 NSTEP = 729000 TIME(PS) = 3458.000 TEMP(K) = 301.27 PRESS = 521.0 Etot = -11524.5386 EKtot = 2715.6548 EPtot = -14240.1934 BOND = 3.1960 ANGLE = 15.8572 DIHED = 18.1401 1-4 NB = 12.8530 1-4 EEL = 17.4138 VDWAALS = 2210.2393 EELEC = -16517.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.8486 VIRIAL = 854.4037 VOLUME = 45912.0913 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.78374 0.00000 0.00000 wrapping first mol.: -35.78374 0.00000 0.00000 NSTEP = 730000 TIME(PS) = 3460.000 TEMP(K) = 298.07 PRESS = -47.4 Etot = -11557.0359 EKtot = 2686.7725 EPtot = -14243.8084 BOND = 4.0020 ANGLE = 14.4955 DIHED = 18.4710 1-4 NB = 13.0986 1-4 EEL = 18.0192 VDWAALS = 2093.6583 EELEC = -16405.5530 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.6569 VIRIAL = 1395.5220 VOLUME = 45820.3379 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.78686 0.00000 35.78686 wrapping first mol.: -35.78686 0.00000 35.78686 NSTEP = 731000 TIME(PS) = 3462.000 TEMP(K) = 297.42 PRESS = -487.6 Etot = -11600.1549 EKtot = 2680.9395 EPtot = -14281.0943 BOND = 7.4596 ANGLE = 16.7849 DIHED = 18.7785 1-4 NB = 11.6230 1-4 EEL = 15.9945 VDWAALS = 2020.0840 EELEC = -16371.8188 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.0631 VIRIAL = 1851.6391 VOLUME = 45833.2047 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.82329 0.00000 35.82329 wrapping first mol.: -35.82329 0.00000 35.82329 NSTEP = 732000 TIME(PS) = 3464.000 TEMP(K) = 304.08 PRESS = 291.4 Etot = -11431.8853 EKtot = 2740.9531 EPtot = -14172.8384 BOND = 1.7078 ANGLE = 16.1644 DIHED = 18.4473 1-4 NB = 12.3961 1-4 EEL = 15.7776 VDWAALS = 2138.8522 EELEC = -16376.1837 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.8189 VIRIAL = 1061.6128 VOLUME = 45971.7272 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.83431 0.00000 35.83431 wrapping first mol.: -35.83431 0.00000 35.83431 NSTEP = 733000 TIME(PS) = 3466.000 TEMP(K) = 302.07 PRESS = -335.6 Etot = -11481.9073 EKtot = 2722.7898 EPtot = -14204.6971 BOND = 2.8499 ANGLE = 15.2145 DIHED = 17.3893 1-4 NB = 12.6692 1-4 EEL = 16.2291 VDWAALS = 2042.5866 EELEC = -16311.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.8859 VIRIAL = 1693.3095 VOLUME = 46015.4313 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.84175 0.00000 35.84175 wrapping first mol.: -35.84175 0.00000 35.84175 NSTEP = 734000 TIME(PS) = 3468.000 TEMP(K) = 292.19 PRESS = -79.8 Etot = -11691.6093 EKtot = 2633.7690 EPtot = -14325.3784 BOND = 9.2118 ANGLE = 10.5647 DIHED = 17.5286 1-4 NB = 13.4666 1-4 EEL = 16.1378 VDWAALS = 2149.6028 EELEC = -16541.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1292.6037 VIRIAL = 1371.9675 VOLUME = 46043.6016 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: -35.83924 0.00000 35.83924 wrapping first mol.: -35.83924 0.00000 35.83924 NSTEP = 735000 TIME(PS) = 3470.000 TEMP(K) = 298.43 PRESS = 288.3 Etot = -11649.4274 EKtot = 2690.0183 EPtot = -14339.4457 BOND = 5.6307 ANGLE = 17.7096 DIHED = 18.4526 1-4 NB = 13.5338 1-4 EEL = 16.8795 VDWAALS = 2229.3278 EELEC = -16640.9796 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.8231 VIRIAL = 1034.3226 VOLUME = 46033.1704 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: -35.83620 0.00000 35.83620 wrapping first mol.: -35.83620 0.00000 35.83620 NSTEP = 736000 TIME(PS) = 3472.000 TEMP(K) = 289.20 PRESS = -393.7 Etot = -11657.2845 EKtot = 2606.8167 EPtot = -14264.1012 BOND = 3.6829 ANGLE = 15.1119 DIHED = 17.8084 1-4 NB = 10.4483 1-4 EEL = 16.8007 VDWAALS = 2069.9804 EELEC = -16397.9338 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1271.0353 VIRIAL = 1662.2749 VOLUME = 46022.8328 Density = 0.9812 ------------------------------------------------------------------------------ wrapping first mol.: -35.83185 0.00000 35.83185 wrapping first mol.: -35.83185 0.00000 35.83185 NSTEP = 737000 TIME(PS) = 3474.000 TEMP(K) = 289.79 PRESS = -2.7 Etot = -11606.4233 EKtot = 2612.1226 EPtot = -14218.5458 BOND = 4.4046 ANGLE = 9.2242 DIHED = 17.7234 1-4 NB = 11.7244 1-4 EEL = 16.0947 VDWAALS = 2116.0065 EELEC = -16393.7235 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.2856 VIRIAL = 1314.9706 VOLUME = 46005.2948 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.86973 0.00000 0.00000 wrapping first mol.: -35.86973 0.00000 0.00000 NSTEP = 738000 TIME(PS) = 3476.000 TEMP(K) = 298.33 PRESS = 119.3 Etot = -11618.8568 EKtot = 2689.1313 EPtot = -14307.9882 BOND = 3.8338 ANGLE = 14.5537 DIHED = 18.1088 1-4 NB = 15.3861 1-4 EEL = 18.2590 VDWAALS = 2186.1734 EELEC = -16564.3031 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.5970 VIRIAL = 1186.7341 VOLUME = 46151.0988 Density = 0.9785 ------------------------------------------------------------------------------ wrapping first mol.: -35.83187 0.00000 0.00000 wrapping first mol.: -35.83187 0.00000 0.00000 NSTEP = 739000 TIME(PS) = 3478.000 TEMP(K) = 305.53 PRESS = 15.7 Etot = -11424.7727 EKtot = 2754.0374 EPtot = -14178.8101 BOND = 4.0642 ANGLE = 16.3256 DIHED = 17.6596 1-4 NB = 13.2760 1-4 EEL = 17.4752 VDWAALS = 2091.9446 EELEC = -16339.5553 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.0032 VIRIAL = 1364.3614 VOLUME = 46005.3195 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.83144 0.00000 35.83144 wrapping first mol.: -35.83144 0.00000 35.83144 NSTEP = 740000 TIME(PS) = 3480.000 TEMP(K) = 301.52 PRESS = 462.1 Etot = -11507.9513 EKtot = 2717.8364 EPtot = -14225.7877 BOND = 4.0190 ANGLE = 15.7628 DIHED = 16.5420 1-4 NB = 12.1919 1-4 EEL = 17.2380 VDWAALS = 2198.3367 EELEC = -16489.8782 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.4020 VIRIAL = 883.3727 VOLUME = 46002.7558 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.86089 0.00000 35.86089 wrapping first mol.: -35.86089 0.00000 35.86089 NSTEP = 741000 TIME(PS) = 3482.000 TEMP(K) = 298.94 PRESS = 39.2 Etot = -11681.4314 EKtot = 2694.6360 EPtot = -14376.0674 BOND = 5.8016 ANGLE = 9.3301 DIHED = 18.7379 1-4 NB = 12.7307 1-4 EEL = 18.2972 VDWAALS = 2192.4008 EELEC = -16633.3656 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.9816 VIRIAL = 1292.9549 VOLUME = 46117.1523 Density = 0.9792 ------------------------------------------------------------------------------ wrapping first mol.: -35.78287 0.00000 35.78287 wrapping first mol.: -35.78287 0.00000 35.78287 NSTEP = 742000 TIME(PS) = 3484.000 TEMP(K) = 296.38 PRESS = -348.5 Etot = -11603.6444 EKtot = 2671.5046 EPtot = -14275.1491 BOND = 10.7038 ANGLE = 13.5420 DIHED = 17.1002 1-4 NB = 9.0205 1-4 EEL = 16.9102 VDWAALS = 2055.5354 EELEC = -16397.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1283.1433 VIRIAL = 1627.9202 VOLUME = 45817.5840 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.80654 0.00000 35.80654 wrapping first mol.: -35.80654 0.00000 35.80654 NSTEP = 743000 TIME(PS) = 3486.000 TEMP(K) = 298.37 PRESS = 261.7 Etot = -11639.1056 EKtot = 2689.4861 EPtot = -14328.5917 BOND = 4.7031 ANGLE = 15.8984 DIHED = 16.8797 1-4 NB = 12.9781 1-4 EEL = 16.5801 VDWAALS = 2202.5200 EELEC = -16598.1510 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.8087 VIRIAL = 1074.3727 VOLUME = 45907.3344 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.85115 0.00000 35.85115 wrapping first mol.: -35.85115 0.00000 35.85115 NSTEP = 744000 TIME(PS) = 3488.000 TEMP(K) = 295.38 PRESS = -272.5 Etot = -11649.6746 EKtot = 2662.5259 EPtot = -14312.2004 BOND = 7.4761 ANGLE = 8.7359 DIHED = 18.6245 1-4 NB = 11.4748 1-4 EEL = 17.5098 VDWAALS = 2091.8878 EELEC = -16467.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.4424 VIRIAL = 1639.5793 VOLUME = 46080.2167 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: -35.81052 0.00000 35.81052 wrapping first mol.: -35.81052 0.00000 35.81052 NSTEP = 745000 TIME(PS) = 3490.000 TEMP(K) = 299.75 PRESS = 273.0 Etot = -11594.5133 EKtot = 2701.9287 EPtot = -14296.4420 BOND = 6.5473 ANGLE = 17.6147 DIHED = 17.9783 1-4 NB = 11.1265 1-4 EEL = 16.8944 VDWAALS = 2200.0981 EELEC = -16566.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.5221 VIRIAL = 1087.8233 VOLUME = 45922.6212 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.78069 0.00000 35.78069 wrapping first mol.: -35.78069 0.00000 35.78069 NSTEP = 746000 TIME(PS) = 3492.000 TEMP(K) = 305.26 PRESS = -235.5 Etot = -11620.2843 EKtot = 2751.5874 EPtot = -14371.8717 BOND = 6.2215 ANGLE = 15.5809 DIHED = 18.6676 1-4 NB = 12.1455 1-4 EEL = 17.6879 VDWAALS = 2098.9559 EELEC = -16541.1310 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.5739 VIRIAL = 1605.4869 VOLUME = 45809.0075 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.78091 0.00000 35.78091 wrapping first mol.: -35.78091 0.00000 35.78091 NSTEP = 747000 TIME(PS) = 3494.000 TEMP(K) = 295.92 PRESS = -101.7 Etot = -11661.9763 EKtot = 2667.3982 EPtot = -14329.3744 BOND = 4.0601 ANGLE = 10.2600 DIHED = 19.5700 1-4 NB = 11.9485 1-4 EEL = 16.9786 VDWAALS = 2129.5944 EELEC = -16521.7861 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.0021 VIRIAL = 1441.5742 VOLUME = 45809.5763 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.81845 0.00000 35.81845 wrapping first mol.: -35.81845 0.00000 35.81845 NSTEP = 748000 TIME(PS) = 3496.000 TEMP(K) = 303.57 PRESS = 151.3 Etot = -11565.7754 EKtot = 2736.3594 EPtot = -14302.1348 BOND = 2.2214 ANGLE = 14.0162 DIHED = 18.6523 1-4 NB = 12.6371 1-4 EEL = 16.0870 VDWAALS = 2188.6695 EELEC = -16554.4182 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.8255 VIRIAL = 1193.6934 VOLUME = 45953.3867 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.79446 0.00000 35.79446 wrapping first mol.: -35.79446 0.00000 35.79446 NSTEP = 749000 TIME(PS) = 3498.000 TEMP(K) = 306.62 PRESS = -284.2 Etot = -11624.4794 EKtot = 2763.8870 EPtot = -14388.3663 BOND = 6.0864 ANGLE = 13.3516 DIHED = 17.6558 1-4 NB = 10.8637 1-4 EEL = 17.7334 VDWAALS = 2112.3455 EELEC = -16566.4029 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.9479 VIRIAL = 1651.3492 VOLUME = 45861.9925 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.80324 0.00000 35.80324 wrapping first mol.: -35.80324 0.00000 35.80324 NSTEP = 750000 TIME(PS) = 3500.000 TEMP(K) = 304.80 PRESS = 81.7 Etot = -11492.6078 EKtot = 2747.4026 EPtot = -14240.0104 BOND = 5.9571 ANGLE = 16.9269 DIHED = 18.6700 1-4 NB = 13.6765 1-4 EEL = 18.0968 VDWAALS = 2113.5750 EELEC = -16426.9127 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.0473 VIRIAL = 1285.1266 VOLUME = 45895.0091 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.82692 0.00000 35.82692 wrapping first mol.: -35.82692 0.00000 35.82692 NSTEP = 751000 TIME(PS) = 3502.000 TEMP(K) = 302.23 PRESS = 228.2 Etot = -11605.7881 EKtot = 2724.3076 EPtot = -14330.0957 BOND = 2.9479 ANGLE = 16.4228 DIHED = 17.4462 1-4 NB = 11.7444 1-4 EEL = 16.6230 VDWAALS = 2186.6779 EELEC = -16581.9580 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.6101 VIRIAL = 1115.9867 VOLUME = 45985.8355 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.82525 0.00000 35.82525 wrapping first mol.: -35.82525 0.00000 35.82525 NSTEP = 752000 TIME(PS) = 3504.000 TEMP(K) = 295.06 PRESS = 414.6 Etot = -11562.4557 EKtot = 2659.6484 EPtot = -14222.1041 BOND = 3.9808 ANGLE = 15.2043 DIHED = 18.0197 1-4 NB = 11.4971 1-4 EEL = 17.5979 VDWAALS = 2215.5783 EELEC = -16503.9822 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1314.0259 VIRIAL = 902.4558 VOLUME = 45979.0008 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.80280 0.00000 35.80280 wrapping first mol.: -35.80280 0.00000 35.80280 NSTEP = 753000 TIME(PS) = 3506.000 TEMP(K) = 298.72 PRESS = 462.2 Etot = -11602.0036 EKtot = 2692.6423 EPtot = -14294.6460 BOND = 7.2576 ANGLE = 13.0033 DIHED = 17.3765 1-4 NB = 9.9328 1-4 EEL = 16.2911 VDWAALS = 2219.3996 EELEC = -16577.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.9212 VIRIAL = 908.9476 VOLUME = 45892.5426 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.76672 0.00000 35.76672 wrapping first mol.: -35.76672 0.00000 35.76672 NSTEP = 754000 TIME(PS) = 3508.000 TEMP(K) = 305.35 PRESS = -446.8 Etot = -11562.1622 EKtot = 2752.4387 EPtot = -14314.6010 BOND = 3.0826 ANGLE = 12.0622 DIHED = 18.4199 1-4 NB = 11.5088 1-4 EEL = 16.9225 VDWAALS = 2025.9553 EELEC = -16402.5523 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.3584 VIRIAL = 1831.7866 VOLUME = 45755.7999 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.78343 0.00000 35.78343 wrapping first mol.: -35.78343 0.00000 35.78343 NSTEP = 755000 TIME(PS) = 3510.000 TEMP(K) = 296.57 PRESS = -504.1 Etot = -11674.1905 EKtot = 2673.2117 EPtot = -14347.4022 BOND = 6.9473 ANGLE = 17.8773 DIHED = 18.3588 1-4 NB = 10.9150 1-4 EEL = 16.9609 VDWAALS = 2054.3974 EELEC = -16472.8590 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.0567 VIRIAL = 1846.7816 VOLUME = 45820.0715 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.79136 0.00000 35.79136 wrapping first mol.: -35.79136 0.00000 35.79136 NSTEP = 756000 TIME(PS) = 3512.000 TEMP(K) = 299.28 PRESS = 7.6 Etot = -11572.5952 EKtot = 2697.6467 EPtot = -14270.2420 BOND = 4.9075 ANGLE = 20.0009 DIHED = 17.5107 1-4 NB = 10.6465 1-4 EEL = 15.5851 VDWAALS = 2109.7535 EELEC = -16448.6461 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.9599 VIRIAL = 1356.4370 VOLUME = 45849.4763 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.75564 0.00000 35.75564 wrapping first mol.: -35.75564 0.00000 35.75564 NSTEP = 757000 TIME(PS) = 3514.000 TEMP(K) = 307.90 PRESS = -321.9 Etot = -11565.3794 EKtot = 2775.3545 EPtot = -14340.7339 BOND = 3.5471 ANGLE = 20.3194 DIHED = 17.6389 1-4 NB = 10.4201 1-4 EEL = 15.8294 VDWAALS = 2056.7524 EELEC = -16465.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.9230 VIRIAL = 1700.6564 VOLUME = 45713.0118 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: -35.77626 0.00000 35.77626 wrapping first mol.: -35.77626 0.00000 35.77626 NSTEP = 758000 TIME(PS) = 3516.000 TEMP(K) = 295.46 PRESS = -22.1 Etot = -11630.7042 EKtot = 2663.2170 EPtot = -14293.9213 BOND = 8.3876 ANGLE = 16.9469 DIHED = 18.3860 1-4 NB = 9.5246 1-4 EEL = 15.2896 VDWAALS = 2132.3583 EELEC = -16494.8142 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1286.2273 VIRIAL = 1308.0995 VOLUME = 45791.5558 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.81189 0.00000 35.81189 wrapping first mol.: -35.81189 0.00000 35.81189 NSTEP = 759000 TIME(PS) = 3518.000 TEMP(K) = 307.68 PRESS = 165.8 Etot = -11511.7780 EKtot = 2773.3943 EPtot = -14285.1723 BOND = 7.0513 ANGLE = 13.6117 DIHED = 18.4960 1-4 NB = 8.5242 1-4 EEL = 15.3283 VDWAALS = 2166.0232 EELEC = -16514.2071 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1398.2373 VIRIAL = 1233.8515 VOLUME = 45928.1201 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.80474 0.00000 35.80474 wrapping first mol.: -35.80474 0.00000 35.80474 NSTEP = 760000 TIME(PS) = 3520.000 TEMP(K) = 302.55 PRESS = -34.3 Etot = -11610.1585 EKtot = 2727.1938 EPtot = -14337.3524 BOND = 4.7892 ANGLE = 15.0574 DIHED = 17.3186 1-4 NB = 11.6018 1-4 EEL = 17.0417 VDWAALS = 2158.0600 EELEC = -16561.2211 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1300.1387 VIRIAL = 1334.1530 VOLUME = 45901.0047 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.78006 0.00000 35.78006 wrapping first mol.: -35.78006 0.00000 35.78006 NSTEP = 761000 TIME(PS) = 3522.000 TEMP(K) = 305.21 PRESS = -41.1 Etot = -11552.8204 EKtot = 2751.1445 EPtot = -14303.9650 BOND = 4.7273 ANGLE = 12.8924 DIHED = 18.3845 1-4 NB = 11.0430 1-4 EEL = 18.3991 VDWAALS = 2125.9235 EELEC = -16495.3347 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.1804 VIRIAL = 1402.8584 VOLUME = 45806.1821 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.79798 0.00000 35.79798 wrapping first mol.: -35.79798 0.00000 35.79798 NSTEP = 762000 TIME(PS) = 3524.000 TEMP(K) = 310.49 PRESS = 86.3 Etot = -11423.5096 EKtot = 2798.7383 EPtot = -14222.2478 BOND = 1.6602 ANGLE = 12.2956 DIHED = 18.7298 1-4 NB = 14.3997 1-4 EEL = 17.5760 VDWAALS = 2104.3960 EELEC = -16391.3051 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1394.2220 VIRIAL = 1308.7790 VOLUME = 45874.7698 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.81339 0.00000 35.81339 wrapping first mol.: -35.81339 0.00000 35.81339 NSTEP = 763000 TIME(PS) = 3526.000 TEMP(K) = 299.06 PRESS = -121.8 Etot = -11503.7930 EKtot = 2695.7073 EPtot = -14199.5003 BOND = 6.0842 ANGLE = 19.1252 DIHED = 18.7482 1-4 NB = 10.9516 1-4 EEL = 16.2947 VDWAALS = 2078.3002 EELEC = -16349.0043 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.4958 VIRIAL = 1478.2759 VOLUME = 45934.4471 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.78420 0.00000 35.78420 wrapping first mol.: -35.78420 0.00000 35.78420 NSTEP = 764000 TIME(PS) = 3528.000 TEMP(K) = 296.13 PRESS = -419.9 Etot = -11639.7041 EKtot = 2669.3232 EPtot = -14309.0273 BOND = 3.9446 ANGLE = 17.1542 DIHED = 17.8859 1-4 NB = 13.0799 1-4 EEL = 15.7484 VDWAALS = 2030.2643 EELEC = -16407.1047 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.8547 VIRIAL = 1765.2694 VOLUME = 45822.8430 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.77602 0.00000 35.77602 wrapping first mol.: -35.77602 0.00000 35.77602 NSTEP = 765000 TIME(PS) = 3530.000 TEMP(K) = 296.30 PRESS = -12.6 Etot = -11643.1827 EKtot = 2670.7988 EPtot = -14313.9815 BOND = 6.3198 ANGLE = 16.5569 DIHED = 18.1161 1-4 NB = 11.1610 1-4 EEL = 15.7843 VDWAALS = 2119.0983 EELEC = -16501.0180 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.7881 VIRIAL = 1340.2345 VOLUME = 45790.5872 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.82287 0.00000 35.82287 wrapping first mol.: -35.82287 0.00000 35.82287 NSTEP = 766000 TIME(PS) = 3532.000 TEMP(K) = 292.67 PRESS = -223.6 Etot = -11697.4949 EKtot = 2638.0862 EPtot = -14335.5811 BOND = 4.7558 ANGLE = 17.5877 DIHED = 17.6504 1-4 NB = 11.2514 1-4 EEL = 17.1151 VDWAALS = 2121.0914 EELEC = -16525.0329 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1257.6316 VIRIAL = 1479.5506 VOLUME = 45971.1632 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.81695 0.00000 35.81695 wrapping first mol.: -35.81695 0.00000 35.81695 NSTEP = 767000 TIME(PS) = 3534.000 TEMP(K) = 292.50 PRESS = 73.5 Etot = -11704.1604 EKtot = 2636.5942 EPtot = -14340.7546 BOND = 5.0438 ANGLE = 17.1163 DIHED = 17.9434 1-4 NB = 11.4227 1-4 EEL = 16.7074 VDWAALS = 2159.7813 EELEC = -16568.7695 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.0290 VIRIAL = 1252.1488 VOLUME = 45947.7577 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -35.81589 0.00000 35.81589 wrapping first mol.: -35.81589 0.00000 35.81589 NSTEP = 768000 TIME(PS) = 3536.000 TEMP(K) = 300.73 PRESS = 520.6 Etot = -11614.2146 EKtot = 2710.7312 EPtot = -14324.9458 BOND = 5.0572 ANGLE = 17.6346 DIHED = 17.6282 1-4 NB = 11.2529 1-4 EEL = 17.3347 VDWAALS = 2251.4088 EELEC = -16645.2622 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.2984 VIRIAL = 854.9246 VOLUME = 45942.7578 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.86306 0.00000 35.86306 wrapping first mol.: -35.86306 0.00000 35.86306 NSTEP = 769000 TIME(PS) = 3538.000 TEMP(K) = 299.17 PRESS = 132.1 Etot = -11658.1087 EKtot = 2696.6936 EPtot = -14354.8023 BOND = 10.5781 ANGLE = 11.9657 DIHED = 17.0870 1-4 NB = 9.3315 1-4 EEL = 17.7038 VDWAALS = 2206.3474 EELEC = -16627.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.7218 VIRIAL = 1198.1616 VOLUME = 46125.3263 Density = 0.9790 ------------------------------------------------------------------------------ wrapping first mol.: -35.84530 0.00000 35.84530 wrapping first mol.: -35.84530 0.00000 35.84530 NSTEP = 770000 TIME(PS) = 3540.000 TEMP(K) = 298.23 PRESS = -554.7 Etot = -11619.0827 EKtot = 2688.2307 EPtot = -14307.3134 BOND = 2.9917 ANGLE = 9.4054 DIHED = 18.0346 1-4 NB = 12.9740 1-4 EEL = 17.0432 VDWAALS = 2032.3508 EELEC = -16400.1130 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.5949 VIRIAL = 1900.2335 VOLUME = 46058.2466 Density = 0.9805 ------------------------------------------------------------------------------ wrapping first mol.: -35.80970 0.00000 35.80970 wrapping first mol.: -35.80970 0.00000 35.80970 NSTEP = 771000 TIME(PS) = 3542.000 TEMP(K) = 303.89 PRESS = -70.1 Etot = -11529.1618 EKtot = 2739.2710 EPtot = -14268.4328 BOND = 7.5756 ANGLE = 17.3421 DIHED = 18.6670 1-4 NB = 11.9761 1-4 EEL = 16.2997 VDWAALS = 2113.5860 EELEC = -16453.8793 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.5327 VIRIAL = 1415.0086 VOLUME = 45920.1769 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.79700 0.00000 35.79700 wrapping first mol.: -35.79700 0.00000 35.79700 NSTEP = 772000 TIME(PS) = 3544.000 TEMP(K) = 299.06 PRESS = -68.5 Etot = -11548.7944 EKtot = 2695.6694 EPtot = -14244.4638 BOND = 2.6229 ANGLE = 13.4772 DIHED = 18.1617 1-4 NB = 13.2577 1-4 EEL = 15.9966 VDWAALS = 2097.1700 EELEC = -16405.1499 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.2657 VIRIAL = 1433.1005 VOLUME = 45871.3273 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.77461 0.00000 35.77461 wrapping first mol.: -35.77461 0.00000 35.77461 NSTEP = 773000 TIME(PS) = 3546.000 TEMP(K) = 296.72 PRESS = 258.1 Etot = -11698.8188 EKtot = 2674.6382 EPtot = -14373.4570 BOND = 7.9777 ANGLE = 12.5039 DIHED = 18.0765 1-4 NB = 12.3131 1-4 EEL = 16.1193 VDWAALS = 2217.4567 EELEC = -16657.9043 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.0033 VIRIAL = 1067.8315 VOLUME = 45784.6525 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.73880 0.00000 0.00000 wrapping first mol.: -35.73880 0.00000 0.00000 NSTEP = 774000 TIME(PS) = 3548.000 TEMP(K) = 307.34 PRESS = 329.9 Etot = -11440.3339 EKtot = 2770.3555 EPtot = -14210.6894 BOND = 3.5920 ANGLE = 14.3011 DIHED = 17.6538 1-4 NB = 10.5173 1-4 EEL = 16.4746 VDWAALS = 2139.8663 EELEC = -16413.0946 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.3831 VIRIAL = 1055.1925 VOLUME = 45647.1163 Density = 0.9893 ------------------------------------------------------------------------------ wrapping first mol.: -35.75798 0.00000 0.00000 wrapping first mol.: -35.75798 0.00000 0.00000 NSTEP = 775000 TIME(PS) = 3550.000 TEMP(K) = 297.91 PRESS = 329.7 Etot = -11631.1816 EKtot = 2685.2903 EPtot = -14316.4719 BOND = 5.6392 ANGLE = 10.8829 DIHED = 17.4229 1-4 NB = 8.8251 1-4 EEL = 16.3503 VDWAALS = 2196.2760 EELEC = -16571.8682 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.4237 VIRIAL = 1028.9517 VOLUME = 45720.6808 Density = 0.9877 ------------------------------------------------------------------------------ wrapping first mol.: -35.79095 0.00000 0.00000 wrapping first mol.: -35.79095 0.00000 0.00000 NSTEP = 776000 TIME(PS) = 3552.000 TEMP(K) = 299.46 PRESS = 576.3 Etot = -11616.1915 EKtot = 2699.2974 EPtot = -14315.4889 BOND = 4.5036 ANGLE = 15.4311 DIHED = 17.4511 1-4 NB = 11.0797 1-4 EEL = 16.0609 VDWAALS = 2246.5656 EELEC = -16626.5808 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.6488 VIRIAL = 789.1797 VOLUME = 45846.7292 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.80477 0.00000 0.00000 wrapping first mol.: -35.80477 0.00000 0.00000 NSTEP = 777000 TIME(PS) = 3554.000 TEMP(K) = 296.17 PRESS = 234.1 Etot = -11649.6267 EKtot = 2669.6055 EPtot = -14319.2321 BOND = 7.1477 ANGLE = 17.0318 DIHED = 18.5598 1-4 NB = 9.9829 1-4 EEL = 15.7677 VDWAALS = 2183.1591 EELEC = -16570.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.6543 VIRIAL = 1102.6248 VOLUME = 45900.5713 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.81419 0.00000 0.00000 wrapping first mol.: -35.81419 0.00000 0.00000 NSTEP = 778000 TIME(PS) = 3556.000 TEMP(K) = 294.94 PRESS = -451.0 Etot = -11562.2492 EKtot = 2658.5759 EPtot = -14220.8251 BOND = 7.9235 ANGLE = 12.3535 DIHED = 18.5823 1-4 NB = 9.9132 1-4 EEL = 16.4061 VDWAALS = 2032.7220 EELEC = -16318.7258 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.6751 VIRIAL = 1778.0357 VOLUME = 45938.2149 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.86654 0.00000 0.00000 wrapping first mol.: -35.86654 0.00000 0.00000 NSTEP = 779000 TIME(PS) = 3558.000 TEMP(K) = 293.69 PRESS = 61.5 Etot = -11696.2596 EKtot = 2647.2832 EPtot = -14343.5428 BOND = 3.5168 ANGLE = 16.4147 DIHED = 18.5772 1-4 NB = 11.8982 1-4 EEL = 16.5266 VDWAALS = 2191.6756 EELEC = -16602.1518 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1285.4017 VIRIAL = 1224.1626 VOLUME = 46138.8870 Density = 0.9787 ------------------------------------------------------------------------------ wrapping first mol.: -35.86423 0.00000 0.00000 wrapping first mol.: -35.86423 0.00000 0.00000 NSTEP = 780000 TIME(PS) = 3560.000 TEMP(K) = 302.82 PRESS = 205.0 Etot = -11532.1669 EKtot = 2729.6340 EPtot = -14261.8009 BOND = 8.1459 ANGLE = 16.0804 DIHED = 17.9740 1-4 NB = 10.5422 1-4 EEL = 16.5972 VDWAALS = 2169.3367 EELEC = -16500.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.1265 VIRIAL = 1152.8974 VOLUME = 46129.6953 Density = 0.9789 ------------------------------------------------------------------------------ wrapping first mol.: -35.85811 0.00000 0.00000 wrapping first mol.: -35.85811 0.00000 0.00000 NSTEP = 781000 TIME(PS) = 3562.000 TEMP(K) = 297.81 PRESS = -425.6 Etot = -11616.9158 EKtot = 2684.4636 EPtot = -14301.3794 BOND = 7.0761 ANGLE = 16.2720 DIHED = 18.4101 1-4 NB = 11.2727 1-4 EEL = 16.5845 VDWAALS = 2058.1384 EELEC = -16429.1333 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1295.4695 VIRIAL = 1719.1659 VOLUME = 46107.3931 Density = 0.9794 ------------------------------------------------------------------------------ wrapping first mol.: -35.77255 0.00000 0.00000 wrapping first mol.: -35.77255 0.00000 0.00000 NSTEP = 782000 TIME(PS) = 3564.000 TEMP(K) = 294.76 PRESS = -73.1 Etot = -11672.1097 EKtot = 2656.9021 EPtot = -14329.0118 BOND = 3.7475 ANGLE = 18.4572 DIHED = 17.5933 1-4 NB = 13.6439 1-4 EEL = 16.0821 VDWAALS = 2123.9620 EELEC = -16522.4978 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.5039 VIRIAL = 1419.7249 VOLUME = 45777.4071 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.77009 0.00000 0.00000 wrapping first mol.: -35.77009 0.00000 0.00000 NSTEP = 783000 TIME(PS) = 3566.000 TEMP(K) = 305.27 PRESS = 99.3 Etot = -11571.6770 EKtot = 2751.6812 EPtot = -14323.3581 BOND = 4.9021 ANGLE = 13.9113 DIHED = 17.8427 1-4 NB = 11.4940 1-4 EEL = 16.9971 VDWAALS = 2149.4670 EELEC = -16537.9723 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.4373 VIRIAL = 1269.2671 VOLUME = 45767.6128 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.82546 0.00000 0.00000 wrapping first mol.: -35.82546 0.00000 0.00000 NSTEP = 784000 TIME(PS) = 3568.000 TEMP(K) = 300.75 PRESS = 323.4 Etot = -11489.5116 EKtot = 2710.9712 EPtot = -14200.4828 BOND = 5.2570 ANGLE = 14.6509 DIHED = 18.8814 1-4 NB = 11.6982 1-4 EEL = 15.7935 VDWAALS = 2148.5737 EELEC = -16415.3374 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.1200 VIRIAL = 1026.0640 VOLUME = 45980.0282 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.83431 0.00000 0.00000 wrapping first mol.: -35.83431 0.00000 0.00000 NSTEP = 785000 TIME(PS) = 3570.000 TEMP(K) = 293.71 PRESS = -47.1 Etot = -11571.5199 EKtot = 2647.4746 EPtot = -14218.9945 BOND = 3.3499 ANGLE = 17.3426 DIHED = 17.3513 1-4 NB = 11.4829 1-4 EEL = 16.8735 VDWAALS = 2111.2426 EELEC = -16396.6372 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1295.5199 VIRIAL = 1342.3554 VOLUME = 46014.8646 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.80018 0.00000 0.00000 wrapping first mol.: -35.80018 0.00000 0.00000 NSTEP = 786000 TIME(PS) = 3572.000 TEMP(K) = 296.77 PRESS = -3.8 Etot = -11676.8060 EKtot = 2675.0593 EPtot = -14351.8653 BOND = 3.6327 ANGLE = 16.3354 DIHED = 17.8103 1-4 NB = 12.7720 1-4 EEL = 16.4464 VDWAALS = 2140.7889 EELEC = -16559.6511 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.8751 VIRIAL = 1353.6287 VOLUME = 45883.4124 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.80382 0.00000 0.00000 wrapping first mol.: -35.80382 0.00000 0.00000 NSTEP = 787000 TIME(PS) = 3574.000 TEMP(K) = 297.48 PRESS = -159.1 Etot = -11639.1235 EKtot = 2681.4438 EPtot = -14320.5673 BOND = 5.3176 ANGLE = 17.3673 DIHED = 17.9545 1-4 NB = 12.4312 1-4 EEL = 16.2497 VDWAALS = 2109.7732 EELEC = -16499.6609 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.5558 VIRIAL = 1478.1957 VOLUME = 45897.7357 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.81231 0.00000 0.00000 wrapping first mol.: -35.81231 0.00000 0.00000 NSTEP = 788000 TIME(PS) = 3576.000 TEMP(K) = 296.67 PRESS = -427.4 Etot = -11580.5948 EKtot = 2674.1221 EPtot = -14254.7168 BOND = 4.8846 ANGLE = 20.4896 DIHED = 17.8871 1-4 NB = 11.2803 1-4 EEL = 16.8374 VDWAALS = 2044.9650 EELEC = -16371.0609 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.6972 VIRIAL = 1749.5532 VOLUME = 45930.9201 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.81338 0.00000 0.00000 wrapping first mol.: -35.81338 0.00000 0.00000 NSTEP = 789000 TIME(PS) = 3578.000 TEMP(K) = 302.15 PRESS = 243.1 Etot = -11499.0402 EKtot = 2723.5269 EPtot = -14222.5670 BOND = 5.0781 ANGLE = 11.6941 DIHED = 18.7219 1-4 NB = 13.4656 1-4 EEL = 15.7025 VDWAALS = 2160.5292 EELEC = -16447.7585 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.5817 VIRIAL = 1121.5124 VOLUME = 45933.6850 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.79330 0.00000 0.00000 wrapping first mol.: -35.79330 0.00000 0.00000 NSTEP = 790000 TIME(PS) = 3580.000 TEMP(K) = 299.40 PRESS = -125.4 Etot = -11565.8865 EKtot = 2698.8069 EPtot = -14264.6934 BOND = 8.5086 ANGLE = 21.1961 DIHED = 17.7368 1-4 NB = 11.4580 1-4 EEL = 16.8749 VDWAALS = 2103.8874 EELEC = -16444.3551 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.9770 VIRIAL = 1435.1313 VOLUME = 45857.2312 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.82207 0.00000 0.00000 wrapping first mol.: -35.82207 0.00000 0.00000 NSTEP = 791000 TIME(PS) = 3582.000 TEMP(K) = 301.62 PRESS = -111.3 Etot = -11622.0688 EKtot = 2718.7349 EPtot = -14340.8036 BOND = 5.2884 ANGLE = 18.6933 DIHED = 18.3888 1-4 NB = 13.0016 1-4 EEL = 17.5452 VDWAALS = 2150.8371 EELEC = -16564.5580 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.7891 VIRIAL = 1439.2262 VOLUME = 45967.8577 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.81104 0.00000 0.00000 wrapping first mol.: -35.81104 0.00000 0.00000 NSTEP = 792000 TIME(PS) = 3584.000 TEMP(K) = 295.87 PRESS = 295.3 Etot = -11726.7386 EKtot = 2666.9702 EPtot = -14393.7088 BOND = 3.2177 ANGLE = 13.4820 DIHED = 16.9895 1-4 NB = 12.6854 1-4 EEL = 17.3183 VDWAALS = 2240.4809 EELEC = -16697.8825 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.8998 VIRIAL = 1026.0926 VOLUME = 45924.5679 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.85018 0.00000 0.00000 wrapping first mol.: -35.85018 0.00000 0.00000 NSTEP = 793000 TIME(PS) = 3586.000 TEMP(K) = 293.15 PRESS = -66.6 Etot = -11588.8988 EKtot = 2642.4702 EPtot = -14231.3690 BOND = 6.2232 ANGLE = 9.8919 DIHED = 17.1472 1-4 NB = 10.2504 1-4 EEL = 16.7657 VDWAALS = 2106.4842 EELEC = -16398.1316 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.8943 VIRIAL = 1377.1344 VOLUME = 46076.0457 Density = 0.9801 ------------------------------------------------------------------------------ wrapping first mol.: -35.83446 0.00000 0.00000 wrapping first mol.: -35.83446 0.00000 0.00000 NSTEP = 794000 TIME(PS) = 3588.000 TEMP(K) = 299.64 PRESS = 418.1 Etot = -11592.4476 EKtot = 2700.9209 EPtot = -14293.3685 BOND = 5.4553 ANGLE = 15.2578 DIHED = 18.0975 1-4 NB = 12.5269 1-4 EEL = 17.1553 VDWAALS = 2220.2353 EELEC = -16582.0966 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.3342 VIRIAL = 911.9839 VOLUME = 46014.4824 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.80857 0.00000 0.00000 wrapping first mol.: -35.80857 0.00000 0.00000 NSTEP = 795000 TIME(PS) = 3590.000 TEMP(K) = 300.41 PRESS = -237.2 Etot = -11573.8176 EKtot = 2707.8667 EPtot = -14281.6842 BOND = 4.7297 ANGLE = 16.5966 DIHED = 17.7552 1-4 NB = 13.2944 1-4 EEL = 16.8898 VDWAALS = 2079.1917 EELEC = -16430.1418 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.1297 VIRIAL = 1601.2936 VOLUME = 45916.1473 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.78902 0.00000 0.00000 wrapping first mol.: -35.78902 0.00000 0.00000 NSTEP = 796000 TIME(PS) = 3592.000 TEMP(K) = 297.05 PRESS = -84.8 Etot = -11656.9283 EKtot = 2677.5850 EPtot = -14334.5133 BOND = 3.5884 ANGLE = 16.8955 DIHED = 17.1983 1-4 NB = 10.3607 1-4 EEL = 16.6570 VDWAALS = 2130.5582 EELEC = -16529.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1306.2715 VIRIAL = 1390.1959 VOLUME = 45840.6694 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.73488 0.00000 0.00000 wrapping first mol.: -35.73488 0.00000 0.00000 NSTEP = 797000 TIME(PS) = 3594.000 TEMP(K) = 298.08 PRESS = -382.9 Etot = -11598.1338 EKtot = 2686.8457 EPtot = -14284.9795 BOND = 7.1653 ANGLE = 16.6263 DIHED = 17.2630 1-4 NB = 13.8704 1-4 EEL = 17.5805 VDWAALS = 2043.1154 EELEC = -16400.6004 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.7654 VIRIAL = 1697.0757 VOLUME = 45633.5830 Density = 0.9896 ------------------------------------------------------------------------------ wrapping first mol.: -35.78119 0.00000 0.00000 wrapping first mol.: -35.78119 0.00000 0.00000 NSTEP = 798000 TIME(PS) = 3596.000 TEMP(K) = 298.19 PRESS = 761.4 Etot = -11571.7501 EKtot = 2687.8940 EPtot = -14259.6441 BOND = 9.9630 ANGLE = 14.4312 DIHED = 17.6108 1-4 NB = 11.2546 1-4 EEL = 17.5013 VDWAALS = 2264.3894 EELEC = -16594.7945 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.2439 VIRIAL = 594.1268 VOLUME = 45808.8576 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.81842 0.00000 0.00000 wrapping first mol.: -35.81842 0.00000 0.00000 NSTEP = 799000 TIME(PS) = 3598.000 TEMP(K) = 298.67 PRESS = 134.5 Etot = -11564.5410 EKtot = 2692.2190 EPtot = -14256.7600 BOND = 2.0771 ANGLE = 11.6591 DIHED = 18.3954 1-4 NB = 12.7822 1-4 EEL = 17.1958 VDWAALS = 2141.0871 EELEC = -16459.9568 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.8496 VIRIAL = 1191.4072 VOLUME = 45953.2951 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.80074 0.00000 0.00000 wrapping first mol.: -35.80074 0.00000 0.00000 NSTEP = 800000 TIME(PS) = 3600.000 TEMP(K) = 300.09 PRESS = 565.9 Etot = -11471.0842 EKtot = 2705.0020 EPtot = -14176.0861 BOND = 7.3032 ANGLE = 13.8143 DIHED = 18.8821 1-4 NB = 11.8918 1-4 EEL = 17.2136 VDWAALS = 2202.9763 EELEC = -16448.1674 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.5589 VIRIAL = 773.9163 VOLUME = 45884.3956 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.78761 0.00000 0.00000 wrapping first mol.: -35.78761 0.00000 0.00000 NSTEP = 801000 TIME(PS) = 3602.000 TEMP(K) = 300.71 PRESS = -25.6 Etot = -11580.5558 EKtot = 2710.6133 EPtot = -14291.1691 BOND = 7.5560 ANGLE = 16.1533 DIHED = 17.7421 1-4 NB = 13.2882 1-4 EEL = 17.5628 VDWAALS = 2136.2451 EELEC = -16499.7165 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.5536 VIRIAL = 1372.9244 VOLUME = 45835.1404 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.77378 0.00000 0.00000 wrapping first mol.: -35.77378 0.00000 0.00000 NSTEP = 802000 TIME(PS) = 3604.000 TEMP(K) = 298.45 PRESS = 131.2 Etot = -11655.2317 EKtot = 2690.2273 EPtot = -14345.4590 BOND = 5.3171 ANGLE = 18.5798 DIHED = 17.7056 1-4 NB = 12.0757 1-4 EEL = 16.6581 VDWAALS = 2164.0810 EELEC = -16579.8764 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.5915 VIRIAL = 1194.9033 VOLUME = 45781.7029 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.74836 0.00000 0.00000 wrapping first mol.: -35.74836 0.00000 0.00000 NSTEP = 803000 TIME(PS) = 3606.000 TEMP(K) = 299.49 PRESS = 82.6 Etot = -11589.8066 EKtot = 2699.5818 EPtot = -14289.3884 BOND = 4.5440 ANGLE = 15.7662 DIHED = 18.4124 1-4 NB = 10.9256 1-4 EEL = 15.7886 VDWAALS = 2116.7476 EELEC = -16471.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.2870 VIRIAL = 1271.8464 VOLUME = 45684.2646 Density = 0.9885 ------------------------------------------------------------------------------ wrapping first mol.: -35.75536 0.00000 0.00000 wrapping first mol.: -35.75536 0.00000 0.00000 NSTEP = 804000 TIME(PS) = 3608.000 TEMP(K) = 305.53 PRESS = -246.8 Etot = -11525.5805 EKtot = 2754.0515 EPtot = -14279.6320 BOND = 7.3935 ANGLE = 16.6241 DIHED = 19.6876 1-4 NB = 9.5787 1-4 EEL = 17.2796 VDWAALS = 2067.6493 EELEC = -16417.8448 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.2035 VIRIAL = 1623.8222 VOLUME = 45711.7784 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: -35.76439 0.00000 0.00000 wrapping first mol.: -35.76439 0.00000 0.00000 NSTEP = 805000 TIME(PS) = 3610.000 TEMP(K) = 309.50 PRESS = -268.0 Etot = -11580.0862 EKtot = 2789.7954 EPtot = -14369.8816 BOND = 4.5749 ANGLE = 17.9381 DIHED = 17.6257 1-4 NB = 12.4689 1-4 EEL = 16.2025 VDWAALS = 2087.8674 EELEC = -16526.5591 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1397.3282 VIRIAL = 1662.0541 VOLUME = 45746.4606 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -35.78671 0.00000 0.00000 wrapping first mol.: -35.78671 0.00000 0.00000 NSTEP = 806000 TIME(PS) = 3612.000 TEMP(K) = 295.99 PRESS = -58.6 Etot = -11575.6737 EKtot = 2668.0215 EPtot = -14243.6952 BOND = 3.8733 ANGLE = 18.4114 DIHED = 18.1510 1-4 NB = 10.1003 1-4 EEL = 15.9953 VDWAALS = 2084.2292 EELEC = -16394.4556 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.8549 VIRIAL = 1421.8424 VOLUME = 45831.7630 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.75053 0.00000 0.00000 wrapping first mol.: -35.75053 0.00000 0.00000 NSTEP = 807000 TIME(PS) = 3614.000 TEMP(K) = 300.92 PRESS = -5.8 Etot = -11539.3372 EKtot = 2712.4731 EPtot = -14251.8103 BOND = 2.7342 ANGLE = 21.9093 DIHED = 17.4521 1-4 NB = 12.7714 1-4 EEL = 17.2385 VDWAALS = 2101.4399 EELEC = -16425.3558 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.1295 VIRIAL = 1330.8159 VOLUME = 45692.7806 Density = 0.9883 ------------------------------------------------------------------------------ wrapping first mol.: -35.79228 0.00000 0.00000 wrapping first mol.: -35.79228 0.00000 0.00000 NSTEP = 808000 TIME(PS) = 3616.000 TEMP(K) = 296.13 PRESS = 282.0 Etot = -11564.7352 EKtot = 2669.2468 EPtot = -14233.9820 BOND = 7.9229 ANGLE = 13.4269 DIHED = 18.1737 1-4 NB = 10.6423 1-4 EEL = 17.1204 VDWAALS = 2165.7980 EELEC = -16467.0661 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1389.7274 VIRIAL = 1110.5170 VOLUME = 45852.4638 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.80443 0.00000 0.00000 wrapping first mol.: -35.80443 0.00000 0.00000 NSTEP = 809000 TIME(PS) = 3618.000 TEMP(K) = 303.10 PRESS = -20.9 Etot = -11484.3150 EKtot = 2732.1042 EPtot = -14216.4193 BOND = 3.2848 ANGLE = 18.3714 DIHED = 18.3850 1-4 NB = 13.0087 1-4 EEL = 16.5431 VDWAALS = 2108.0208 EELEC = -16394.0331 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.9515 VIRIAL = 1384.6943 VOLUME = 45899.7741 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.81137 0.00000 0.00000 wrapping first mol.: -35.81137 0.00000 0.00000 NSTEP = 810000 TIME(PS) = 3620.000 TEMP(K) = 307.66 PRESS = -476.8 Etot = -11517.0575 EKtot = 2773.2397 EPtot = -14290.2972 BOND = 4.2513 ANGLE = 15.5898 DIHED = 17.5133 1-4 NB = 12.5294 1-4 EEL = 16.7254 VDWAALS = 2044.1488 EELEC = -16401.0551 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.7215 VIRIAL = 1822.5259 VOLUME = 45927.4157 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.79108 0.00000 0.00000 wrapping first mol.: -35.79108 0.00000 0.00000 NSTEP = 811000 TIME(PS) = 3622.000 TEMP(K) = 303.26 PRESS = 73.1 Etot = -11590.8549 EKtot = 2733.5352 EPtot = -14324.3901 BOND = 6.8371 ANGLE = 18.0078 DIHED = 16.8364 1-4 NB = 11.8187 1-4 EEL = 18.6482 VDWAALS = 2170.0692 EELEC = -16566.6074 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.8373 VIRIAL = 1268.5031 VOLUME = 45848.2612 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.79625 0.00000 0.00000 wrapping first mol.: -35.79625 0.00000 0.00000 NSTEP = 812000 TIME(PS) = 3624.000 TEMP(K) = 302.42 PRESS = 427.4 Etot = -11654.8714 EKtot = 2726.0122 EPtot = -14380.8836 BOND = 6.5496 ANGLE = 16.5604 DIHED = 17.8186 1-4 NB = 11.2451 1-4 EEL = 16.4261 VDWAALS = 2244.6152 EELEC = -16694.0987 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.4293 VIRIAL = 960.1270 VOLUME = 45867.4251 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.77375 0.00000 0.00000 wrapping first mol.: -35.77375 0.00000 0.00000 NSTEP = 813000 TIME(PS) = 3626.000 TEMP(K) = 296.32 PRESS = 211.5 Etot = -11680.8271 EKtot = 2671.0027 EPtot = -14351.8298 BOND = 5.4672 ANGLE = 14.1802 DIHED = 18.1872 1-4 NB = 10.5694 1-4 EEL = 17.1537 VDWAALS = 2188.8245 EELEC = -16606.2120 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.0575 VIRIAL = 1117.9712 VOLUME = 45781.4268 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.72597 0.00000 0.00000 wrapping first mol.: -35.72597 0.00000 0.00000 NSTEP = 814000 TIME(PS) = 3628.000 TEMP(K) = 299.75 PRESS = -98.6 Etot = -11683.4835 EKtot = 2701.9436 EPtot = -14385.4271 BOND = 7.9017 ANGLE = 20.8432 DIHED = 18.1988 1-4 NB = 10.5451 1-4 EEL = 17.3371 VDWAALS = 2126.6810 EELEC = -16586.9339 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.0401 VIRIAL = 1429.0761 VOLUME = 45598.8808 Density = 0.9903 ------------------------------------------------------------------------------ wrapping first mol.: -35.73915 0.00000 0.00000 wrapping first mol.: -35.73915 0.00000 0.00000 NSTEP = 815000 TIME(PS) = 3630.000 TEMP(K) = 302.82 PRESS = 428.9 Etot = -11550.5820 EKtot = 2729.6167 EPtot = -14280.1987 BOND = 3.7490 ANGLE = 11.4965 DIHED = 17.5432 1-4 NB = 13.6287 1-4 EEL = 16.8951 VDWAALS = 2185.2838 EELEC = -16528.7950 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.3609 VIRIAL = 956.6570 VOLUME = 45648.2810 Density = 0.9893 ------------------------------------------------------------------------------ wrapping first mol.: -35.78240 0.00000 0.00000 wrapping first mol.: -35.78240 0.00000 0.00000 NSTEP = 816000 TIME(PS) = 3632.000 TEMP(K) = 291.79 PRESS = 161.1 Etot = -11674.6069 EKtot = 2630.1643 EPtot = -14304.7712 BOND = 9.6617 ANGLE = 11.8742 DIHED = 17.9096 1-4 NB = 8.9775 1-4 EEL = 16.6421 VDWAALS = 2166.1697 EELEC = -16536.0060 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1300.2000 VIRIAL = 1140.8567 VOLUME = 45814.7569 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.79473 0.00000 0.00000 wrapping first mol.: -35.79473 0.00000 0.00000 NSTEP = 817000 TIME(PS) = 3634.000 TEMP(K) = 303.79 PRESS = -462.7 Etot = -11512.4717 EKtot = 2738.3477 EPtot = -14250.8193 BOND = 3.6936 ANGLE = 12.3693 DIHED = 17.8728 1-4 NB = 10.3526 1-4 EEL = 17.7863 VDWAALS = 2036.1964 EELEC = -16349.0903 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.4050 VIRIAL = 1801.5584 VOLUME = 45863.3998 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.83250 0.00000 0.00000 wrapping first mol.: -35.83250 0.00000 0.00000 NSTEP = 818000 TIME(PS) = 3636.000 TEMP(K) = 298.57 PRESS = -688.2 Etot = -11559.5345 EKtot = 2691.2705 EPtot = -14250.8050 BOND = 3.6047 ANGLE = 18.3090 DIHED = 17.9730 1-4 NB = 12.5847 1-4 EEL = 16.4314 VDWAALS = 1991.1718 EELEC = -16310.8797 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.5088 VIRIAL = 2015.1252 VOLUME = 46009.2062 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.80696 0.00000 0.00000 wrapping first mol.: -35.80696 0.00000 0.00000 NSTEP = 819000 TIME(PS) = 3638.000 TEMP(K) = 297.22 PRESS = 85.6 Etot = -11565.0961 EKtot = 2679.1165 EPtot = -14244.2126 BOND = 9.9942 ANGLE = 18.8447 DIHED = 18.3450 1-4 NB = 9.9962 1-4 EEL = 15.2157 VDWAALS = 2136.7230 EELEC = -16453.3314 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.8328 VIRIAL = 1255.0078 VOLUME = 45909.3136 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.83383 0.00000 0.00000 wrapping first mol.: -35.83383 0.00000 0.00000 NSTEP = 820000 TIME(PS) = 3640.000 TEMP(K) = 297.42 PRESS = -75.5 Etot = -11519.6616 EKtot = 2680.9517 EPtot = -14200.6133 BOND = 3.6378 ANGLE = 10.2096 DIHED = 18.1287 1-4 NB = 11.8625 1-4 EEL = 15.6948 VDWAALS = 2086.0888 EELEC = -16346.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.9832 VIRIAL = 1403.0036 VOLUME = 46013.0746 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.76097 0.00000 0.00000 wrapping first mol.: -35.76097 0.00000 0.00000 NSTEP = 821000 TIME(PS) = 3642.000 TEMP(K) = 298.97 PRESS = -318.9 Etot = -11614.4088 EKtot = 2694.9041 EPtot = -14309.3128 BOND = 3.4313 ANGLE = 11.1008 DIHED = 17.6840 1-4 NB = 11.0272 1-4 EEL = 16.4953 VDWAALS = 2056.1677 EELEC = -16425.2192 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.3069 VIRIAL = 1689.2415 VOLUME = 45733.4499 Density = 0.9874 ------------------------------------------------------------------------------ wrapping first mol.: -35.80054 0.00000 0.00000 wrapping first mol.: -35.80054 0.00000 0.00000 NSTEP = 822000 TIME(PS) = 3644.000 TEMP(K) = 302.93 PRESS = -4.7 Etot = -11596.7080 EKtot = 2730.5894 EPtot = -14327.2974 BOND = 10.9376 ANGLE = 12.4723 DIHED = 19.3039 1-4 NB = 9.8342 1-4 EEL = 15.6858 VDWAALS = 2116.1135 EELEC = -16511.6446 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.1254 VIRIAL = 1360.7587 VOLUME = 45884.7891 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.79181 0.00000 0.00000 wrapping first mol.: -35.79181 0.00000 0.00000 NSTEP = 823000 TIME(PS) = 3646.000 TEMP(K) = 300.60 PRESS = -138.7 Etot = -11565.1923 EKtot = 2709.6128 EPtot = -14274.8051 BOND = 3.6343 ANGLE = 14.9807 DIHED = 18.4077 1-4 NB = 11.7256 1-4 EEL = 15.1980 VDWAALS = 2096.0077 EELEC = -16434.7591 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.8979 VIRIAL = 1485.2266 VOLUME = 45851.5301 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.80180 0.00000 0.00000 wrapping first mol.: -35.80180 0.00000 0.00000 NSTEP = 824000 TIME(PS) = 3648.000 TEMP(K) = 304.64 PRESS = 14.5 Etot = -11519.6215 EKtot = 2746.0313 EPtot = -14265.6527 BOND = 5.7866 ANGLE = 11.6014 DIHED = 18.8598 1-4 NB = 12.5082 1-4 EEL = 16.7477 VDWAALS = 2111.8313 EELEC = -16442.9878 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1394.4511 VIRIAL = 1380.0904 VOLUME = 45889.5980 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -35.84647 0.00000 0.00000 wrapping first mol.: -35.84647 0.00000 0.00000 NSTEP = 825000 TIME(PS) = 3650.000 TEMP(K) = 301.02 PRESS = -66.8 Etot = -11515.3926 EKtot = 2713.3350 EPtot = -14228.7275 BOND = 5.5887 ANGLE = 13.7801 DIHED = 18.4022 1-4 NB = 12.5958 1-4 EEL = 15.8633 VDWAALS = 2093.6269 EELEC = -16388.5844 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.3408 VIRIAL = 1431.7776 VOLUME = 46061.7505 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -35.80348 0.00000 0.00000 wrapping first mol.: -35.80348 0.00000 0.00000 NSTEP = 826000 TIME(PS) = 3652.000 TEMP(K) = 300.29 PRESS = -303.3 Etot = -11621.6935 EKtot = 2706.7981 EPtot = -14328.4916 BOND = 5.6721 ANGLE = 17.9572 DIHED = 18.3220 1-4 NB = 10.3174 1-4 EEL = 16.7747 VDWAALS = 2093.4665 EELEC = -16491.0016 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.6313 VIRIAL = 1625.1688 VOLUME = 45896.7011 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.76917 0.00000 0.00000 wrapping first mol.: -35.76917 0.00000 0.00000 NSTEP = 827000 TIME(PS) = 3654.000 TEMP(K) = 303.20 PRESS = 579.9 Etot = -11505.9706 EKtot = 2733.0347 EPtot = -14239.0052 BOND = 6.5638 ANGLE = 11.9850 DIHED = 17.8691 1-4 NB = 9.7142 1-4 EEL = 17.7548 VDWAALS = 2201.8932 EELEC = -16504.7854 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.4038 VIRIAL = 791.4146 VOLUME = 45763.1033 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.74898 0.00000 0.00000 wrapping first mol.: -35.74898 0.00000 0.00000 NSTEP = 828000 TIME(PS) = 3656.000 TEMP(K) = 301.32 PRESS = -224.4 Etot = -11506.9728 EKtot = 2716.0420 EPtot = -14223.0148 BOND = 3.5141 ANGLE = 14.2677 DIHED = 18.6199 1-4 NB = 13.5594 1-4 EEL = 17.7368 VDWAALS = 2037.5549 EELEC = -16328.2676 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.2206 VIRIAL = 1587.6037 VOLUME = 45687.2686 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.83614 0.00000 0.00000 wrapping first mol.: -35.83614 0.00000 0.00000 NSTEP = 829000 TIME(PS) = 3658.000 TEMP(K) = 305.87 PRESS = -180.8 Etot = -11502.5182 EKtot = 2757.1067 EPtot = -14259.6249 BOND = 5.9261 ANGLE = 12.5679 DIHED = 18.5324 1-4 NB = 13.1066 1-4 EEL = 16.9591 VDWAALS = 2085.2551 EELEC = -16411.9721 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.0128 VIRIAL = 1523.6789 VOLUME = 46022.1685 Density = 0.9812 ------------------------------------------------------------------------------ wrapping first mol.: -35.88803 0.00000 0.00000 wrapping first mol.: -35.88803 0.00000 0.00000 NSTEP = 830000 TIME(PS) = 3660.000 TEMP(K) = 292.34 PRESS = 458.0 Etot = -11663.5046 EKtot = 2635.1653 EPtot = -14298.6699 BOND = 5.6607 ANGLE = 11.5918 DIHED = 17.8956 1-4 NB = 11.0143 1-4 EEL = 16.2347 VDWAALS = 2261.0127 EELEC = -16622.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.1305 VIRIAL = 859.1029 VOLUME = 46221.0770 Density = 0.9770 ------------------------------------------------------------------------------ wrapping first mol.: -35.83041 0.00000 0.00000 wrapping first mol.: -35.83041 0.00000 0.00000 NSTEP = 831000 TIME(PS) = 3662.000 TEMP(K) = 296.55 PRESS = -103.6 Etot = -11652.7982 EKtot = 2673.0557 EPtot = -14325.8538 BOND = 3.0174 ANGLE = 14.2510 DIHED = 17.2753 1-4 NB = 10.4277 1-4 EEL = 17.0538 VDWAALS = 2125.2208 EELEC = -16513.0998 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.2061 VIRIAL = 1462.0925 VOLUME = 45999.9677 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: -35.86019 0.00000 0.00000 wrapping first mol.: -35.86019 0.00000 0.00000 NSTEP = 832000 TIME(PS) = 3664.000 TEMP(K) = 308.80 PRESS = -82.1 Etot = -11499.4298 EKtot = 2783.4492 EPtot = -14282.8790 BOND = 7.5042 ANGLE = 16.5138 DIHED = 19.4317 1-4 NB = 13.5323 1-4 EEL = 16.9131 VDWAALS = 2120.0498 EELEC = -16476.8239 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1384.5509 VIRIAL = 1466.3196 VOLUME = 46114.7097 Density = 0.9793 ------------------------------------------------------------------------------ wrapping first mol.: -35.79685 0.00000 0.00000 wrapping first mol.: -35.79685 0.00000 0.00000 NSTEP = 833000 TIME(PS) = 3666.000 TEMP(K) = 308.28 PRESS = 26.2 Etot = -11568.9803 EKtot = 2778.7737 EPtot = -14347.7540 BOND = 9.1082 ANGLE = 14.8287 DIHED = 18.0560 1-4 NB = 9.4308 1-4 EEL = 16.7154 VDWAALS = 2162.4716 EELEC = -16578.3646 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1396.6654 VIRIAL = 1370.6833 VOLUME = 45870.5647 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.77814 0.00000 0.00000 wrapping first mol.: -35.77814 0.00000 0.00000 NSTEP = 834000 TIME(PS) = 3668.000 TEMP(K) = 296.87 PRESS = -197.6 Etot = -11655.2011 EKtot = 2675.9775 EPtot = -14331.1787 BOND = 3.0880 ANGLE = 11.3548 DIHED = 19.1195 1-4 NB = 12.6802 1-4 EEL = 15.6654 VDWAALS = 2081.7302 EELEC = -16474.8168 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.7657 VIRIAL = 1565.1731 VOLUME = 45799.1003 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.80503 0.00000 0.00000 wrapping first mol.: -35.80503 0.00000 0.00000 NSTEP = 835000 TIME(PS) = 3670.000 TEMP(K) = 299.20 PRESS = -232.2 Etot = -11553.7288 EKtot = 2696.9380 EPtot = -14250.6668 BOND = 6.0566 ANGLE = 13.1712 DIHED = 18.5116 1-4 NB = 13.1935 1-4 EEL = 15.6675 VDWAALS = 2072.8118 EELEC = -16390.0789 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.6656 VIRIAL = 1552.8276 VOLUME = 45902.5169 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.79447 0.00000 0.00000 wrapping first mol.: -35.79447 0.00000 0.00000 NSTEP = 836000 TIME(PS) = 3672.000 TEMP(K) = 300.56 PRESS = -132.1 Etot = -11595.8073 EKtot = 2709.1809 EPtot = -14304.9882 BOND = 4.2126 ANGLE = 16.7032 DIHED = 18.0978 1-4 NB = 12.9142 1-4 EEL = 16.1794 VDWAALS = 2107.6827 EELEC = -16480.7780 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.9550 VIRIAL = 1497.7800 VOLUME = 45861.7411 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.74892 0.00000 0.00000 wrapping first mol.: -35.74892 0.00000 0.00000 NSTEP = 837000 TIME(PS) = 3674.000 TEMP(K) = 304.65 PRESS = 167.1 Etot = -11584.6635 EKtot = 2746.0435 EPtot = -14330.7070 BOND = 4.3345 ANGLE = 16.0794 DIHED = 17.3136 1-4 NB = 10.7806 1-4 EEL = 17.1338 VDWAALS = 2175.1825 EELEC = -16571.5314 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.9084 VIRIAL = 1211.0975 VOLUME = 45686.2689 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.83466 0.00000 0.00000 wrapping first mol.: -35.83466 0.00000 0.00000 NSTEP = 838000 TIME(PS) = 3676.000 TEMP(K) = 297.49 PRESS = -263.1 Etot = -11567.0985 EKtot = 2681.5405 EPtot = -14248.6390 BOND = 3.8569 ANGLE = 11.7037 DIHED = 18.9764 1-4 NB = 11.1493 1-4 EEL = 15.7929 VDWAALS = 2056.1889 EELEC = -16366.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.9528 VIRIAL = 1617.3590 VOLUME = 46016.6620 Density = 0.9813 ------------------------------------------------------------------------------ wrapping first mol.: -35.84955 0.00000 0.00000 wrapping first mol.: -35.84955 0.00000 0.00000 NSTEP = 839000 TIME(PS) = 3678.000 TEMP(K) = 298.16 PRESS = -189.9 Etot = -11554.7983 EKtot = 2687.5874 EPtot = -14242.3857 BOND = 4.2539 ANGLE = 17.1490 DIHED = 18.2332 1-4 NB = 11.4702 1-4 EEL = 15.8331 VDWAALS = 2092.1526 EELEC = -16401.4776 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.7034 VIRIAL = 1515.6162 VOLUME = 46073.8703 Density = 0.9801 ------------------------------------------------------------------------------ wrapping first mol.: -35.82840 0.00000 0.00000 wrapping first mol.: -35.82840 0.00000 0.00000 NSTEP = 840000 TIME(PS) = 3680.000 TEMP(K) = 294.73 PRESS = -102.7 Etot = -11605.9101 EKtot = 2656.6523 EPtot = -14262.5625 BOND = 8.5719 ANGLE = 13.8985 DIHED = 19.0683 1-4 NB = 9.5662 1-4 EEL = 16.3758 VDWAALS = 2111.5005 EELEC = -16441.5437 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.8156 VIRIAL = 1413.7987 VOLUME = 45992.1893 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: -35.80695 0.00000 0.00000 wrapping first mol.: -35.80695 0.00000 0.00000 NSTEP = 841000 TIME(PS) = 3682.000 TEMP(K) = 298.90 PRESS = 117.8 Etot = -11650.9617 EKtot = 2694.2959 EPtot = -14345.2576 BOND = 3.5907 ANGLE = 12.9376 DIHED = 17.7973 1-4 NB = 12.0730 1-4 EEL = 15.5541 VDWAALS = 2182.0053 EELEC = -16589.2156 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.2482 VIRIAL = 1216.5028 VOLUME = 45909.1855 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.78510 0.00000 0.00000 wrapping first mol.: -35.78510 0.00000 0.00000 NSTEP = 842000 TIME(PS) = 3684.000 TEMP(K) = 305.14 PRESS = 146.5 Etot = -11455.7591 EKtot = 2750.4878 EPtot = -14206.2469 BOND = 7.4215 ANGLE = 10.5317 DIHED = 18.4571 1-4 NB = 9.9840 1-4 EEL = 16.3896 VDWAALS = 2101.9713 EELEC = -16371.0021 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.1489 VIRIAL = 1245.1913 VOLUME = 45825.1344 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.78127 0.00000 0.00000 wrapping first mol.: -35.78127 0.00000 0.00000 NSTEP = 843000 TIME(PS) = 3686.000 TEMP(K) = 295.24 PRESS = -220.6 Etot = -11550.7256 EKtot = 2661.2878 EPtot = -14212.0134 BOND = 6.0503 ANGLE = 11.7718 DIHED = 18.3681 1-4 NB = 11.8530 1-4 EEL = 17.6964 VDWAALS = 2035.7244 EELEC = -16313.4774 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.7367 VIRIAL = 1527.9380 VOLUME = 45811.1946 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.84094 0.00000 0.00000 wrapping first mol.: -35.84094 0.00000 0.00000 NSTEP = 844000 TIME(PS) = 3688.000 TEMP(K) = 298.46 PRESS = -204.4 Etot = -11566.3949 EKtot = 2690.2610 EPtot = -14256.6559 BOND = 3.4249 ANGLE = 10.3692 DIHED = 18.0483 1-4 NB = 11.5851 1-4 EEL = 17.0335 VDWAALS = 2062.8036 EELEC = -16379.9205 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.4775 VIRIAL = 1566.7158 VOLUME = 46040.7411 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: -35.77884 0.00000 0.00000 wrapping first mol.: -35.77884 0.00000 0.00000 NSTEP = 845000 TIME(PS) = 3690.000 TEMP(K) = 299.17 PRESS = 232.0 Etot = -11555.6408 EKtot = 2696.6523 EPtot = -14252.2931 BOND = 2.6806 ANGLE = 14.2128 DIHED = 17.7045 1-4 NB = 12.0611 1-4 EEL = 16.9133 VDWAALS = 2149.3381 EELEC = -16465.2036 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1304.6673 VIRIAL = 1075.2212 VOLUME = 45800.9227 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.78427 0.00000 0.00000 wrapping first mol.: -35.78427 0.00000 0.00000 NSTEP = 846000 TIME(PS) = 3692.000 TEMP(K) = 299.53 PRESS = -73.8 Etot = -11614.0885 EKtot = 2699.9607 EPtot = -14314.0492 BOND = 5.1487 ANGLE = 9.8144 DIHED = 17.2823 1-4 NB = 14.1685 1-4 EEL = 17.4486 VDWAALS = 2115.3039 EELEC = -16493.2156 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.8822 VIRIAL = 1401.9115 VOLUME = 45822.4286 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.80485 0.00000 0.00000 wrapping first mol.: -35.80485 0.00000 0.00000 NSTEP = 847000 TIME(PS) = 3694.000 TEMP(K) = 296.40 PRESS = 382.0 Etot = -11612.7171 EKtot = 2671.6873 EPtot = -14284.4043 BOND = 7.2693 ANGLE = 15.9069 DIHED = 18.8885 1-4 NB = 11.4300 1-4 EEL = 17.0759 VDWAALS = 2222.1864 EELEC = -16577.1612 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.6948 VIRIAL = 966.1326 VOLUME = 45900.5975 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.78015 0.00000 0.00000 wrapping first mol.: -35.78015 0.00000 0.00000 NSTEP = 848000 TIME(PS) = 3696.000 TEMP(K) = 301.76 PRESS = 320.7 Etot = -11591.8959 EKtot = 2720.0703 EPtot = -14311.9662 BOND = 5.9204 ANGLE = 14.0417 DIHED = 17.5828 1-4 NB = 10.8671 1-4 EEL = 15.8135 VDWAALS = 2207.9807 EELEC = -16584.1724 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.5425 VIRIAL = 1022.3312 VOLUME = 45805.7894 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.81777 0.00000 0.00000 wrapping first mol.: -35.81777 0.00000 0.00000 NSTEP = 849000 TIME(PS) = 3698.000 TEMP(K) = 299.99 PRESS = -241.2 Etot = -11583.4991 EKtot = 2704.0840 EPtot = -14287.5831 BOND = 8.9047 ANGLE = 12.5775 DIHED = 17.3977 1-4 NB = 10.8890 1-4 EEL = 16.0357 VDWAALS = 2080.6581 EELEC = -16434.0458 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.2138 VIRIAL = 1593.4971 VOLUME = 45951.5502 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.77918 0.00000 0.00000 wrapping first mol.: -35.77918 0.00000 0.00000 NSTEP = 850000 TIME(PS) = 3700.000 TEMP(K) = 305.32 PRESS = -294.7 Etot = -11504.6153 EKtot = 2752.1079 EPtot = -14256.7232 BOND = 3.0598 ANGLE = 16.5034 DIHED = 18.3653 1-4 NB = 14.2660 1-4 EEL = 15.3405 VDWAALS = 2050.0425 EELEC = -16374.3008 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1402.7483 VIRIAL = 1694.1648 VOLUME = 45803.3293 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.77950 0.00000 0.00000 wrapping first mol.: -35.77950 0.00000 0.00000 NSTEP = 851000 TIME(PS) = 3702.000 TEMP(K) = 301.29 PRESS = 29.5 Etot = -11610.1841 EKtot = 2715.8364 EPtot = -14326.0205 BOND = 8.0276 ANGLE = 11.3111 DIHED = 18.4052 1-4 NB = 9.8982 1-4 EEL = 15.8138 VDWAALS = 2146.1928 EELEC = -16535.6691 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.3483 VIRIAL = 1319.1288 VOLUME = 45803.8758 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.81103 0.00000 0.00000 wrapping first mol.: -35.81103 0.00000 0.00000 NSTEP = 852000 TIME(PS) = 3704.000 TEMP(K) = 304.13 PRESS = -77.3 Etot = -11458.3139 EKtot = 2741.4309 EPtot = -14199.7449 BOND = 4.1733 ANGLE = 12.2193 DIHED = 18.0737 1-4 NB = 13.8971 1-4 EEL = 17.5263 VDWAALS = 2080.1248 EELEC = -16345.7594 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.9931 VIRIAL = 1415.5938 VOLUME = 45925.2804 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.81828 0.00000 0.00000 wrapping first mol.: -35.81828 0.00000 0.00000 NSTEP = 853000 TIME(PS) = 3706.000 TEMP(K) = 296.74 PRESS = -19.0 Etot = -11671.2732 EKtot = 2674.7759 EPtot = -14346.0491 BOND = 4.3602 ANGLE = 18.4080 DIHED = 17.5212 1-4 NB = 10.6661 1-4 EEL = 18.2051 VDWAALS = 2161.9134 EELEC = -16577.1230 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1317.2296 VIRIAL = 1336.1076 VOLUME = 45953.0651 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.82966 0.00000 0.00000 wrapping first mol.: -35.82966 0.00000 0.00000 NSTEP = 854000 TIME(PS) = 3708.000 TEMP(K) = 305.68 PRESS = -189.4 Etot = -11630.8886 EKtot = 2755.3618 EPtot = -14386.2504 BOND = 4.5119 ANGLE = 15.4361 DIHED = 17.5825 1-4 NB = 11.7811 1-4 EEL = 16.7929 VDWAALS = 2130.8293 EELEC = -16583.1842 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.3276 VIRIAL = 1541.3998 VOLUME = 45997.2255 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.83118 0.00000 0.00000 wrapping first mol.: -35.83118 0.00000 0.00000 NSTEP = 855000 TIME(PS) = 3710.000 TEMP(K) = 295.78 PRESS = -220.7 Etot = -11668.8835 EKtot = 2666.0938 EPtot = -14334.9772 BOND = 10.2303 ANGLE = 13.9021 DIHED = 17.6966 1-4 NB = 9.6841 1-4 EEL = 16.7140 VDWAALS = 2104.4764 EELEC = -16507.6808 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.7928 VIRIAL = 1544.0022 VOLUME = 46003.1560 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.80433 0.00000 0.00000 wrapping first mol.: -35.80433 0.00000 0.00000 NSTEP = 856000 TIME(PS) = 3712.000 TEMP(K) = 291.25 PRESS = 769.2 Etot = -11601.7834 EKtot = 2625.2681 EPtot = -14227.0515 BOND = 4.8810 ANGLE = 9.6384 DIHED = 18.2459 1-4 NB = 10.9107 1-4 EEL = 16.9093 VDWAALS = 2260.9772 EELEC = -16548.6139 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1314.9618 VIRIAL = 552.7198 VOLUME = 45897.8051 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.84856 0.00000 0.00000 wrapping first mol.: -35.84856 0.00000 0.00000 NSTEP = 857000 TIME(PS) = 3714.000 TEMP(K) = 295.68 PRESS = -529.3 Etot = -11655.4600 EKtot = 2665.2505 EPtot = -14320.7105 BOND = 7.1467 ANGLE = 16.6574 DIHED = 17.6055 1-4 NB = 11.8597 1-4 EEL = 16.6489 VDWAALS = 2043.8931 EELEC = -16434.5217 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.2188 VIRIAL = 1856.7530 VOLUME = 46070.7512 Density = 0.9802 ------------------------------------------------------------------------------ wrapping first mol.: -35.85368 0.00000 0.00000 wrapping first mol.: -35.85368 0.00000 0.00000 NSTEP = 858000 TIME(PS) = 3716.000 TEMP(K) = 297.48 PRESS = -231.6 Etot = -11542.9552 EKtot = 2681.4473 EPtot = -14224.4025 BOND = 4.3586 ANGLE = 12.5055 DIHED = 17.8569 1-4 NB = 11.8081 1-4 EEL = 17.2520 VDWAALS = 2071.7854 EELEC = -16359.9689 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.2040 VIRIAL = 1587.6377 VOLUME = 46089.8973 Density = 0.9798 ------------------------------------------------------------------------------ wrapping first mol.: -35.80842 0.00000 0.00000 wrapping first mol.: -35.80842 0.00000 0.00000 NSTEP = 859000 TIME(PS) = 3718.000 TEMP(K) = 296.18 PRESS = 73.6 Etot = -11575.0225 EKtot = 2669.7468 EPtot = -14244.7693 BOND = 4.0206 ANGLE = 10.5973 DIHED = 18.0774 1-4 NB = 10.2704 1-4 EEL = 15.7307 VDWAALS = 2144.9633 EELEC = -16448.4289 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1285.0526 VIRIAL = 1212.0438 VOLUME = 45914.9471 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.79089 0.00000 0.00000 wrapping first mol.: -35.79089 0.00000 0.00000 NSTEP = 860000 TIME(PS) = 3720.000 TEMP(K) = 311.66 PRESS = -126.8 Etot = -11529.7215 EKtot = 2809.2659 EPtot = -14338.9873 BOND = 7.6412 ANGLE = 13.3192 DIHED = 17.9306 1-4 NB = 12.3446 1-4 EEL = 16.3404 VDWAALS = 2094.8240 EELEC = -16501.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1431.4029 VIRIAL = 1556.9068 VOLUME = 45847.9629 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.81510 0.00000 0.00000 wrapping first mol.: -35.81510 0.00000 0.00000 NSTEP = 861000 TIME(PS) = 3722.000 TEMP(K) = 299.79 PRESS = 38.7 Etot = -11608.3452 EKtot = 2702.2354 EPtot = -14310.5806 BOND = 3.9158 ANGLE = 11.6369 DIHED = 18.7427 1-4 NB = 11.8002 1-4 EEL = 16.0492 VDWAALS = 2160.6868 EELEC = -16533.4120 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.0823 VIRIAL = 1297.6915 VOLUME = 45940.7177 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.81453 0.00000 0.00000 wrapping first mol.: -35.81453 0.00000 0.00000 NSTEP = 862000 TIME(PS) = 3724.000 TEMP(K) = 299.15 PRESS = -281.8 Etot = -11489.5305 EKtot = 2696.4868 EPtot = -14186.0173 BOND = 3.3641 ANGLE = 15.8681 DIHED = 18.1013 1-4 NB = 10.9242 1-4 EEL = 17.7115 VDWAALS = 2033.9903 EELEC = -16285.9768 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.6342 VIRIAL = 1615.1668 VOLUME = 45939.2000 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.78209 0.00000 0.00000 wrapping first mol.: -35.78209 0.00000 0.00000 NSTEP = 863000 TIME(PS) = 3726.000 TEMP(K) = 301.94 PRESS = -179.1 Etot = -11613.3616 EKtot = 2721.6492 EPtot = -14335.0108 BOND = 1.8108 ANGLE = 15.0057 DIHED = 17.2557 1-4 NB = 15.7421 1-4 EEL = 18.7797 VDWAALS = 2095.8846 EELEC = -16499.4893 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.9012 VIRIAL = 1552.1004 VOLUME = 45814.2646 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.74964 0.00000 0.00000 wrapping first mol.: -35.74964 0.00000 0.00000 NSTEP = 864000 TIME(PS) = 3728.000 TEMP(K) = 300.93 PRESS = -85.9 Etot = -11652.5321 EKtot = 2712.5210 EPtot = -14365.0531 BOND = 6.8100 ANGLE = 16.8127 DIHED = 17.2294 1-4 NB = 9.5596 1-4 EEL = 18.2268 VDWAALS = 2126.2849 EELEC = -16559.9767 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.8444 VIRIAL = 1450.5779 VOLUME = 45689.5285 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.76541 0.00000 0.00000 wrapping first mol.: -35.76541 0.00000 0.00000 NSTEP = 865000 TIME(PS) = 3730.000 TEMP(K) = 303.94 PRESS = 395.4 Etot = -11517.2389 EKtot = 2739.6440 EPtot = -14256.8829 BOND = 4.8088 ANGLE = 12.6444 DIHED = 17.9910 1-4 NB = 12.9569 1-4 EEL = 16.9418 VDWAALS = 2195.8287 EELEC = -16518.0546 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.0725 VIRIAL = 964.5200 VOLUME = 45749.0309 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -35.77479 0.00000 0.00000 wrapping first mol.: -35.77479 0.00000 0.00000 NSTEP = 866000 TIME(PS) = 3732.000 TEMP(K) = 303.27 PRESS = -224.8 Etot = -11565.4198 EKtot = 2733.6289 EPtot = -14299.0487 BOND = 5.4330 ANGLE = 13.8721 DIHED = 17.2849 1-4 NB = 9.7184 1-4 EEL = 18.1335 VDWAALS = 2056.7837 EELEC = -16420.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.4192 VIRIAL = 1588.6707 VOLUME = 45786.3131 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.79011 0.00000 0.00000 wrapping first mol.: -35.79011 0.00000 0.00000 NSTEP = 867000 TIME(PS) = 3734.000 TEMP(K) = 297.84 PRESS = -344.1 Etot = -11587.4631 EKtot = 2684.7305 EPtot = -14272.1936 BOND = 2.0982 ANGLE = 13.7228 DIHED = 17.7602 1-4 NB = 11.7407 1-4 EEL = 17.6341 VDWAALS = 2042.4011 EELEC = -16377.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.1712 VIRIAL = 1690.7446 VOLUME = 45845.4147 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.79921 0.00000 0.00000 wrapping first mol.: -35.79921 0.00000 0.00000 NSTEP = 868000 TIME(PS) = 3736.000 TEMP(K) = 298.98 PRESS = 77.0 Etot = -11608.7154 EKtot = 2694.9614 EPtot = -14303.6768 BOND = 3.7293 ANGLE = 13.7106 DIHED = 16.8880 1-4 NB = 12.3515 1-4 EEL = 17.4694 VDWAALS = 2137.8847 EELEC = -16505.7104 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.8492 VIRIAL = 1267.5265 VOLUME = 45879.5058 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.79333 0.00000 0.00000 wrapping first mol.: -35.79333 0.00000 0.00000 NSTEP = 869000 TIME(PS) = 3738.000 TEMP(K) = 289.92 PRESS = -380.8 Etot = -11719.2592 EKtot = 2613.3103 EPtot = -14332.5695 BOND = 8.3655 ANGLE = 13.8256 DIHED = 18.4994 1-4 NB = 10.9564 1-4 EEL = 17.0669 VDWAALS = 2081.5740 EELEC = -16482.8572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1271.8626 VIRIAL = 1648.9078 VOLUME = 45857.8359 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.81001 0.00000 0.00000 wrapping first mol.: -35.81001 0.00000 0.00000 NSTEP = 870000 TIME(PS) = 3740.000 TEMP(K) = 298.79 PRESS = -581.4 Etot = -11563.0379 EKtot = 2693.2195 EPtot = -14256.2573 BOND = 3.7290 ANGLE = 16.9310 DIHED = 18.5916 1-4 NB = 14.8660 1-4 EEL = 17.6608 VDWAALS = 2001.7594 EELEC = -16329.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.6981 VIRIAL = 1916.1869 VOLUME = 45922.4173 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.81141 0.00000 0.00000 wrapping first mol.: -35.81141 0.00000 0.00000 NSTEP = 871000 TIME(PS) = 3742.000 TEMP(K) = 301.95 PRESS = 88.4 Etot = -11547.5634 EKtot = 2721.7427 EPtot = -14269.3061 BOND = 7.5684 ANGLE = 10.3277 DIHED = 17.4260 1-4 NB = 11.6311 1-4 EEL = 18.4403 VDWAALS = 2138.0093 EELEC = -16472.7089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.2480 VIRIAL = 1254.5696 VOLUME = 45926.4230 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.83817 0.00000 0.00000 wrapping first mol.: -35.83817 0.00000 0.00000 NSTEP = 872000 TIME(PS) = 3744.000 TEMP(K) = 296.25 PRESS = -456.2 Etot = -11633.5959 EKtot = 2670.3381 EPtot = -14303.9340 BOND = 3.7694 ANGLE = 14.2706 DIHED = 17.8328 1-4 NB = 11.8771 1-4 EEL = 17.9797 VDWAALS = 2040.8940 EELEC = -16410.5575 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.6951 VIRIAL = 1793.0601 VOLUME = 46030.5554 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: -35.87455 0.00000 0.00000 wrapping first mol.: -35.87455 0.00000 0.00000 NSTEP = 873000 TIME(PS) = 3746.000 TEMP(K) = 293.01 PRESS = -3.8 Etot = -11692.7655 EKtot = 2641.1929 EPtot = -14333.9584 BOND = 4.6692 ANGLE = 18.3364 DIHED = 17.4275 1-4 NB = 12.2158 1-4 EEL = 17.4013 VDWAALS = 2171.1915 EELEC = -16575.2001 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.2203 VIRIAL = 1336.9928 VOLUME = 46169.9545 Density = 0.9781 ------------------------------------------------------------------------------ wrapping first mol.: -35.83283 0.00000 0.00000 wrapping first mol.: -35.83283 0.00000 0.00000 NSTEP = 874000 TIME(PS) = 3748.000 TEMP(K) = 302.09 PRESS = -171.7 Etot = -11514.5632 EKtot = 2722.9895 EPtot = -14237.5527 BOND = 1.7442 ANGLE = 15.4365 DIHED = 17.4381 1-4 NB = 13.8987 1-4 EEL = 17.2219 VDWAALS = 2076.2089 EELEC = -16379.5010 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.1860 VIRIAL = 1533.7684 VOLUME = 46009.4047 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.80932 0.00000 0.00000 wrapping first mol.: -35.80932 0.00000 0.00000 NSTEP = 875000 TIME(PS) = 3750.000 TEMP(K) = 301.45 PRESS = 116.2 Etot = -11507.7615 EKtot = 2717.2366 EPtot = -14224.9981 BOND = 4.9338 ANGLE = 12.6286 DIHED = 18.2083 1-4 NB = 15.5759 1-4 EEL = 17.0021 VDWAALS = 2124.1001 EELEC = -16417.4467 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.9624 VIRIAL = 1246.7718 VOLUME = 45918.3107 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.81548 0.00000 0.00000 wrapping first mol.: -35.81548 0.00000 0.00000 NSTEP = 876000 TIME(PS) = 3752.000 TEMP(K) = 296.57 PRESS = 20.1 Etot = -11644.1700 EKtot = 2673.2563 EPtot = -14317.4263 BOND = 2.9014 ANGLE = 19.7818 DIHED = 18.0441 1-4 NB = 12.9429 1-4 EEL = 16.2609 VDWAALS = 2134.8615 EELEC = -16522.2189 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.1305 VIRIAL = 1302.1898 VOLUME = 45942.2310 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.78473 0.00000 0.00000 wrapping first mol.: -35.78473 0.00000 0.00000 NSTEP = 877000 TIME(PS) = 3754.000 TEMP(K) = 301.66 PRESS = -241.6 Etot = -11615.6794 EKtot = 2719.1294 EPtot = -14334.8088 BOND = 4.7817 ANGLE = 18.5969 DIHED = 17.3295 1-4 NB = 10.1175 1-4 EEL = 17.2711 VDWAALS = 2097.2659 EELEC = -16500.1714 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.6877 VIRIAL = 1555.7201 VOLUME = 45824.5020 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.81898 0.00000 0.00000 wrapping first mol.: -35.81898 0.00000 0.00000 NSTEP = 878000 TIME(PS) = 3756.000 TEMP(K) = 306.26 PRESS = -528.0 Etot = -11501.7892 EKtot = 2760.5837 EPtot = -14262.3729 BOND = 4.6316 ANGLE = 18.8002 DIHED = 17.9434 1-4 NB = 11.9137 1-4 EEL = 17.1778 VDWAALS = 1997.3264 EELEC = -16330.1661 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.9390 VIRIAL = 1901.8642 VOLUME = 45956.8122 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.84339 0.00000 0.00000 wrapping first mol.: -35.84339 0.00000 0.00000 NSTEP = 879000 TIME(PS) = 3758.000 TEMP(K) = 295.22 PRESS = -121.9 Etot = -11544.7505 EKtot = 2661.0522 EPtot = -14205.8027 BOND = 2.8047 ANGLE = 17.9017 DIHED = 17.7978 1-4 NB = 11.8339 1-4 EEL = 16.4622 VDWAALS = 2067.1526 EELEC = -16339.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.7828 VIRIAL = 1453.0314 VOLUME = 46049.9891 Density = 0.9806 ------------------------------------------------------------------------------ wrapping first mol.: -35.83308 0.00000 0.00000 wrapping first mol.: -35.83308 0.00000 0.00000 NSTEP = 880000 TIME(PS) = 3760.000 TEMP(K) = 295.87 PRESS = -93.6 Etot = -11735.8683 EKtot = 2666.9131 EPtot = -14402.7813 BOND = 3.6832 ANGLE = 14.1960 DIHED = 17.7256 1-4 NB = 12.6265 1-4 EEL = 16.0982 VDWAALS = 2186.6410 EELEC = -16653.7518 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.7151 VIRIAL = 1402.7117 VOLUME = 46010.2127 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.82029 0.00000 0.00000 wrapping first mol.: -35.82029 0.00000 0.00000 NSTEP = 881000 TIME(PS) = 3762.000 TEMP(K) = 301.91 PRESS = -148.5 Etot = -11517.5016 EKtot = 2721.3589 EPtot = -14238.8605 BOND = 3.4425 ANGLE = 19.3154 DIHED = 18.3894 1-4 NB = 13.1611 1-4 EEL = 15.8999 VDWAALS = 2093.6544 EELEC = -16402.7232 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.7492 VIRIAL = 1506.0766 VOLUME = 45961.0688 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -35.85706 0.00000 0.00000 wrapping first mol.: -35.85706 0.00000 0.00000 NSTEP = 882000 TIME(PS) = 3764.000 TEMP(K) = 306.36 PRESS = -12.4 Etot = -11374.2551 EKtot = 2761.5273 EPtot = -14135.7824 BOND = 5.8702 ANGLE = 15.8145 DIHED = 18.5385 1-4 NB = 11.1295 1-4 EEL = 17.0937 VDWAALS = 2089.7481 EELEC = -16293.9768 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.0757 VIRIAL = 1365.4163 VOLUME = 46102.4955 Density = 0.9795 ------------------------------------------------------------------------------ wrapping first mol.: -35.80721 0.00000 0.00000 wrapping first mol.: -35.80721 0.00000 0.00000 NSTEP = 883000 TIME(PS) = 3766.000 TEMP(K) = 303.84 PRESS = -351.8 Etot = -11562.5013 EKtot = 2738.8137 EPtot = -14301.3150 BOND = 5.7484 ANGLE = 15.6337 DIHED = 18.1588 1-4 NB = 11.5980 1-4 EEL = 16.3882 VDWAALS = 2066.5966 EELEC = -16435.4387 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1314.6593 VIRIAL = 1663.3744 VOLUME = 45911.1547 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.82081 0.00000 0.00000 wrapping first mol.: -35.82081 0.00000 0.00000 NSTEP = 884000 TIME(PS) = 3768.000 TEMP(K) = 298.41 PRESS = 48.6 Etot = -11662.2421 EKtot = 2689.8071 EPtot = -14352.0492 BOND = 5.9141 ANGLE = 15.7486 DIHED = 19.0859 1-4 NB = 10.7581 1-4 EEL = 14.4829 VDWAALS = 2159.4528 EELEC = -16577.4915 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.9561 VIRIAL = 1290.7603 VOLUME = 45962.6606 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -35.80672 0.00000 0.00000 wrapping first mol.: -35.80672 0.00000 0.00000 NSTEP = 885000 TIME(PS) = 3770.000 TEMP(K) = 303.60 PRESS = -116.7 Etot = -11642.2935 EKtot = 2736.5906 EPtot = -14378.8841 BOND = 3.6447 ANGLE = 14.7132 DIHED = 17.7910 1-4 NB = 12.5573 1-4 EEL = 16.4587 VDWAALS = 2136.9496 EELEC = -16580.9986 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1389.1044 VIRIAL = 1504.8003 VOLUME = 45908.7864 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.82829 0.00000 0.00000 wrapping first mol.: -35.82829 0.00000 0.00000 NSTEP = 886000 TIME(PS) = 3772.000 TEMP(K) = 297.88 PRESS = -13.3 Etot = -11606.5543 EKtot = 2685.0986 EPtot = -14291.6529 BOND = 8.1868 ANGLE = 14.6656 DIHED = 17.9407 1-4 NB = 9.7164 1-4 EEL = 16.4423 VDWAALS = 2128.4479 EELEC = -16487.0527 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.8619 VIRIAL = 1370.1084 VOLUME = 45991.6120 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: -35.79068 0.00000 0.00000 wrapping first mol.: -35.79068 0.00000 0.00000 NSTEP = 887000 TIME(PS) = 3774.000 TEMP(K) = 300.21 PRESS = -25.6 Etot = -11644.7328 EKtot = 2706.0586 EPtot = -14350.7914 BOND = 6.0839 ANGLE = 10.8991 DIHED = 17.1464 1-4 NB = 12.1206 1-4 EEL = 18.3613 VDWAALS = 2126.3696 EELEC = -16541.7723 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.3664 VIRIAL = 1381.7392 VOLUME = 45846.9304 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.81443 0.00000 0.00000 wrapping first mol.: -35.81443 0.00000 0.00000 NSTEP = 888000 TIME(PS) = 3776.000 TEMP(K) = 294.07 PRESS = 108.8 Etot = -11675.2219 EKtot = 2650.7021 EPtot = -14325.9241 BOND = 3.9644 ANGLE = 15.4798 DIHED = 17.6027 1-4 NB = 13.0308 1-4 EEL = 17.1918 VDWAALS = 2178.5881 EELEC = -16571.7817 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.1208 VIRIAL = 1221.2233 VOLUME = 45938.0053 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.82606 0.00000 0.00000 wrapping first mol.: -35.82606 0.00000 0.00000 NSTEP = 889000 TIME(PS) = 3778.000 TEMP(K) = 301.23 PRESS = 1.5 Etot = -11656.8587 EKtot = 2715.2197 EPtot = -14372.0784 BOND = 5.4469 ANGLE = 19.9677 DIHED = 17.3960 1-4 NB = 9.6837 1-4 EEL = 17.5810 VDWAALS = 2182.7241 EELEC = -16624.8778 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.7611 VIRIAL = 1350.2999 VOLUME = 45982.9655 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.85771 0.00000 0.00000 wrapping first mol.: -35.85771 0.00000 0.00000 NSTEP = 890000 TIME(PS) = 3780.000 TEMP(K) = 306.35 PRESS = 81.8 Etot = -11530.1587 EKtot = 2761.3750 EPtot = -14291.5337 BOND = 3.4496 ANGLE = 16.6709 DIHED = 18.1723 1-4 NB = 15.9859 1-4 EEL = 17.5749 VDWAALS = 2152.4690 EELEC = -16515.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.9420 VIRIAL = 1273.5193 VOLUME = 46104.7926 Density = 0.9795 ------------------------------------------------------------------------------ wrapping first mol.: -35.82271 0.00000 0.00000 wrapping first mol.: -35.82271 0.00000 0.00000 NSTEP = 891000 TIME(PS) = 3782.000 TEMP(K) = 303.83 PRESS = 81.1 Etot = -11471.8641 EKtot = 2738.7061 EPtot = -14210.5702 BOND = 5.2154 ANGLE = 14.3621 DIHED = 17.7061 1-4 NB = 12.1191 1-4 EEL = 15.6482 VDWAALS = 2127.6435 EELEC = -16403.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1392.4253 VIRIAL = 1311.9136 VOLUME = 45969.9213 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.82045 0.00000 0.00000 wrapping first mol.: -35.82045 0.00000 0.00000 NSTEP = 892000 TIME(PS) = 3784.000 TEMP(K) = 307.29 PRESS = 142.9 Etot = -11506.1115 EKtot = 2769.9241 EPtot = -14276.0356 BOND = 4.5518 ANGLE = 17.1008 DIHED = 16.8479 1-4 NB = 11.3600 1-4 EEL = 18.1673 VDWAALS = 2153.9812 EELEC = -16498.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1392.9429 VIRIAL = 1251.1770 VOLUME = 45961.1068 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -35.82343 0.00000 0.00000 wrapping first mol.: -35.82343 0.00000 0.00000 NSTEP = 893000 TIME(PS) = 3786.000 TEMP(K) = 301.78 PRESS = 460.3 Etot = -11522.6700 EKtot = 2720.2297 EPtot = -14242.8997 BOND = 7.2196 ANGLE = 14.3321 DIHED = 18.3342 1-4 NB = 12.2955 1-4 EEL = 17.9149 VDWAALS = 2209.2747 EELEC = -16522.2708 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1387.2186 VIRIAL = 930.3476 VOLUME = 45971.9153 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.85900 0.00000 0.00000 wrapping first mol.: -35.85900 0.00000 0.00000 NSTEP = 894000 TIME(PS) = 3788.000 TEMP(K) = 299.35 PRESS = -54.3 Etot = -11599.2475 EKtot = 2698.3508 EPtot = -14297.5984 BOND = 6.7450 ANGLE = 19.5837 DIHED = 18.3347 1-4 NB = 10.9025 1-4 EEL = 15.9169 VDWAALS = 2141.9050 EELEC = -16510.9861 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.9029 VIRIAL = 1402.9400 VOLUME = 46110.0327 Density = 0.9793 ------------------------------------------------------------------------------ wrapping first mol.: -35.79558 0.00000 0.00000 wrapping first mol.: -35.79558 0.00000 0.00000 NSTEP = 895000 TIME(PS) = 3790.000 TEMP(K) = 305.53 PRESS = -219.1 Etot = -11536.2625 EKtot = 2753.9758 EPtot = -14290.2383 BOND = 4.5434 ANGLE = 19.1376 DIHED = 17.4689 1-4 NB = 10.9587 1-4 EEL = 15.6733 VDWAALS = 2079.2619 EELEC = -16437.2820 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.8198 VIRIAL = 1602.7921 VOLUME = 45866.1687 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.76042 0.00000 0.00000 wrapping first mol.: -35.76042 0.00000 0.00000 NSTEP = 896000 TIME(PS) = 3792.000 TEMP(K) = 299.48 PRESS = -250.1 Etot = -11567.0616 EKtot = 2699.5181 EPtot = -14266.5797 BOND = 2.8609 ANGLE = 18.8895 DIHED = 17.8487 1-4 NB = 16.3708 1-4 EEL = 17.6272 VDWAALS = 2090.6159 EELEC = -16430.7928 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.0429 VIRIAL = 1570.9834 VOLUME = 45731.2020 Density = 0.9875 ------------------------------------------------------------------------------ wrapping first mol.: -35.71907 0.00000 0.00000 wrapping first mol.: -35.71907 0.00000 0.00000 NSTEP = 897000 TIME(PS) = 3794.000 TEMP(K) = 302.75 PRESS = -187.0 Etot = -11586.1179 EKtot = 2728.9365 EPtot = -14315.0544 BOND = 3.4952 ANGLE = 15.7210 DIHED = 18.2010 1-4 NB = 11.6576 1-4 EEL = 17.1420 VDWAALS = 2098.4172 EELEC = -16479.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.6815 VIRIAL = 1545.7228 VOLUME = 45572.6194 Density = 0.9909 ------------------------------------------------------------------------------ wrapping first mol.: -35.69772 0.00000 0.00000 wrapping first mol.: -35.69772 0.00000 0.00000 NSTEP = 898000 TIME(PS) = 3796.000 TEMP(K) = 296.53 PRESS = 323.6 Etot = -11704.1476 EKtot = 2672.8994 EPtot = -14377.0471 BOND = 3.2721 ANGLE = 14.3399 DIHED = 17.2990 1-4 NB = 12.6695 1-4 EEL = 16.5966 VDWAALS = 2215.7536 EELEC = -16656.9776 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.5243 VIRIAL = 1014.7372 VOLUME = 45489.9077 Density = 0.9927 ------------------------------------------------------------------------------ wrapping first mol.: -35.72959 0.00000 0.00000 wrapping first mol.: -35.72959 0.00000 0.00000 NSTEP = 899000 TIME(PS) = 3798.000 TEMP(K) = 305.68 PRESS = -11.1 Etot = -11701.5958 EKtot = 2755.4070 EPtot = -14457.0028 BOND = 7.0140 ANGLE = 11.0408 DIHED = 18.8880 1-4 NB = 10.1740 1-4 EEL = 17.9040 VDWAALS = 2169.2143 EELEC = -16691.2379 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.0539 VIRIAL = 1373.0195 VOLUME = 45612.5342 Density = 0.9900 ------------------------------------------------------------------------------ wrapping first mol.: -35.72809 0.00000 0.00000 wrapping first mol.: -35.72809 0.00000 0.00000 NSTEP = 900000 TIME(PS) = 3800.000 TEMP(K) = 297.45 PRESS = 640.9 Etot = -11570.5147 EKtot = 2681.1726 EPtot = -14251.6873 BOND = 9.7776 ANGLE = 20.7799 DIHED = 18.3404 1-4 NB = 10.8074 1-4 EEL = 16.8351 VDWAALS = 2230.4453 EELEC = -16558.6729 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1301.0020 VIRIAL = 669.9685 VOLUME = 45605.4589 Density = 0.9902 ------------------------------------------------------------------------------ wrapping first mol.: -35.79689 0.00000 0.00000 wrapping first mol.: -35.79689 0.00000 0.00000 NSTEP = 901000 TIME(PS) = 3802.000 TEMP(K) = 302.28 PRESS = 503.9 Etot = -11431.5752 EKtot = 2724.7529 EPtot = -14156.3281 BOND = 3.4810 ANGLE = 16.9340 DIHED = 16.9087 1-4 NB = 13.5629 1-4 EEL = 16.9935 VDWAALS = 2198.8162 EELEC = -16423.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.6174 VIRIAL = 828.6108 VOLUME = 45869.7339 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.77112 0.00000 0.00000 wrapping first mol.: -35.77112 0.00000 0.00000 NSTEP = 902000 TIME(PS) = 3804.000 TEMP(K) = 296.72 PRESS = -672.9 Etot = -11521.7323 EKtot = 2674.5894 EPtot = -14196.3216 BOND = 5.3225 ANGLE = 11.3962 DIHED = 17.9413 1-4 NB = 12.5778 1-4 EEL = 18.1315 VDWAALS = 1936.5036 EELEC = -16198.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.3003 VIRIAL = 2028.3702 VOLUME = 45773.1546 Density = 0.9866 ------------------------------------------------------------------------------ wrapping first mol.: -35.75676 0.00000 0.00000 wrapping first mol.: -35.75676 0.00000 0.00000 NSTEP = 903000 TIME(PS) = 3806.000 TEMP(K) = 309.91 PRESS = -218.6 Etot = -11571.5960 EKtot = 2793.4580 EPtot = -14365.0540 BOND = 3.3740 ANGLE = 17.6016 DIHED = 18.1076 1-4 NB = 12.9635 1-4 EEL = 18.4928 VDWAALS = 2102.4427 EELEC = -16538.0361 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.4473 VIRIAL = 1595.2540 VOLUME = 45717.1231 Density = 0.9878 ------------------------------------------------------------------------------ wrapping first mol.: -35.83431 0.00000 0.00000 wrapping first mol.: -35.83431 0.00000 0.00000 NSTEP = 904000 TIME(PS) = 3808.000 TEMP(K) = 300.51 PRESS = 77.1 Etot = -11473.5952 EKtot = 2708.7268 EPtot = -14182.3220 BOND = 7.6092 ANGLE = 19.8755 DIHED = 18.0740 1-4 NB = 10.3186 1-4 EEL = 16.6278 VDWAALS = 2100.9065 EELEC = -16355.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.8254 VIRIAL = 1286.2690 VOLUME = 46014.5861 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.86791 0.00000 0.00000 wrapping first mol.: -35.86791 0.00000 0.00000 NSTEP = 905000 TIME(PS) = 3810.000 TEMP(K) = 296.45 PRESS = 15.2 Etot = -11576.3822 EKtot = 2672.1396 EPtot = -14248.5218 BOND = 5.1078 ANGLE = 19.0245 DIHED = 17.9201 1-4 NB = 10.9841 1-4 EEL = 16.8620 VDWAALS = 2135.3119 EELEC = -16453.7322 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.1512 VIRIAL = 1315.0358 VOLUME = 46144.2747 Density = 0.9786 ------------------------------------------------------------------------------ wrapping first mol.: -35.86266 0.00000 0.00000 wrapping first mol.: -35.86266 0.00000 0.00000 NSTEP = 906000 TIME(PS) = 3812.000 TEMP(K) = 298.30 PRESS = -56.2 Etot = -11554.8741 EKtot = 2688.8823 EPtot = -14243.7564 BOND = 6.7558 ANGLE = 13.3627 DIHED = 16.9511 1-4 NB = 9.5677 1-4 EEL = 17.4544 VDWAALS = 2127.1595 EELEC = -16435.0075 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.5371 VIRIAL = 1393.5550 VOLUME = 46124.1569 Density = 0.9791 ------------------------------------------------------------------------------ wrapping first mol.: -35.81109 0.00000 0.00000 wrapping first mol.: -35.81109 0.00000 0.00000 NSTEP = 907000 TIME(PS) = 3814.000 TEMP(K) = 299.08 PRESS = -27.3 Etot = -11601.7646 EKtot = 2695.8850 EPtot = -14297.6496 BOND = 5.4865 ANGLE = 14.7402 DIHED = 16.8170 1-4 NB = 11.7711 1-4 EEL = 17.0030 VDWAALS = 2136.5620 EELEC = -16500.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.9329 VIRIAL = 1351.9989 VOLUME = 45925.4246 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.76029 0.00000 0.00000 wrapping first mol.: -35.76029 0.00000 0.00000 NSTEP = 908000 TIME(PS) = 3816.000 TEMP(K) = 294.48 PRESS = 78.5 Etot = -11776.1715 EKtot = 2654.3911 EPtot = -14430.5626 BOND = 3.8321 ANGLE = 16.9290 DIHED = 17.2325 1-4 NB = 11.0647 1-4 EEL = 18.9631 VDWAALS = 2180.1400 EELEC = -16678.7241 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.4026 VIRIAL = 1261.9382 VOLUME = 45730.0465 Density = 0.9875 ------------------------------------------------------------------------------ wrapping first mol.: -35.78759 0.00000 0.00000 wrapping first mol.: -35.78759 0.00000 0.00000 NSTEP = 909000 TIME(PS) = 3818.000 TEMP(K) = 303.96 PRESS = 205.0 Etot = -11528.9901 EKtot = 2739.8374 EPtot = -14268.8275 BOND = 5.0352 ANGLE = 15.6950 DIHED = 17.6119 1-4 NB = 12.9061 1-4 EEL = 18.7656 VDWAALS = 2144.8386 EELEC = -16483.6799 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.9391 VIRIAL = 1173.0178 VOLUME = 45834.5927 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.77017 0.00000 0.00000 wrapping first mol.: -35.77017 0.00000 0.00000 NSTEP = 910000 TIME(PS) = 3820.000 TEMP(K) = 299.25 PRESS = -142.3 Etot = -11644.7598 EKtot = 2697.3701 EPtot = -14342.1300 BOND = 4.8089 ANGLE = 15.9454 DIHED = 17.6555 1-4 NB = 12.3909 1-4 EEL = 18.2100 VDWAALS = 2109.3267 EELEC = -16520.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.5568 VIRIAL = 1493.1906 VOLUME = 45768.4086 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.76625 0.00000 0.00000 wrapping first mol.: -35.76625 0.00000 0.00000 NSTEP = 911000 TIME(PS) = 3822.000 TEMP(K) = 298.51 PRESS = -8.5 Etot = -11641.6121 EKtot = 2690.7385 EPtot = -14332.3506 BOND = 2.6945 ANGLE = 19.8635 DIHED = 17.3275 1-4 NB = 10.3626 1-4 EEL = 17.7806 VDWAALS = 2129.1902 EELEC = -16529.5695 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.2605 VIRIAL = 1323.6683 VOLUME = 45753.0923 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: -35.79347 0.00000 0.00000 wrapping first mol.: -35.79347 0.00000 0.00000 NSTEP = 912000 TIME(PS) = 3824.000 TEMP(K) = 298.51 PRESS = -235.4 Etot = -11583.8509 EKtot = 2690.7021 EPtot = -14274.5530 BOND = 6.0401 ANGLE = 11.3037 DIHED = 20.1420 1-4 NB = 14.2756 1-4 EEL = 17.1915 VDWAALS = 2074.2270 EELEC = -16417.7329 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.9106 VIRIAL = 1565.9507 VOLUME = 45858.1016 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.87448 0.00000 0.00000 wrapping first mol.: -35.87448 0.00000 0.00000 NSTEP = 913000 TIME(PS) = 3826.000 TEMP(K) = 305.00 PRESS = 262.1 Etot = -11576.2275 EKtot = 2749.1990 EPtot = -14325.4264 BOND = 4.9312 ANGLE = 13.1926 DIHED = 17.3548 1-4 NB = 11.1193 1-4 EEL = 16.8570 VDWAALS = 2211.1577 EELEC = -16600.0391 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1395.4298 VIRIAL = 1134.1635 VOLUME = 46169.1376 Density = 0.9781 ------------------------------------------------------------------------------ wrapping first mol.: -35.83639 0.00000 0.00000 wrapping first mol.: -35.83639 0.00000 0.00000 NSTEP = 914000 TIME(PS) = 3828.000 TEMP(K) = 301.09 PRESS = 187.3 Etot = -11410.2141 EKtot = 2714.0366 EPtot = -14124.2507 BOND = 5.8625 ANGLE = 14.2927 DIHED = 17.2561 1-4 NB = 12.0310 1-4 EEL = 17.3213 VDWAALS = 2118.5608 EELEC = -16309.5752 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.0199 VIRIAL = 1138.9515 VOLUME = 46022.4049 Density = 0.9812 ------------------------------------------------------------------------------ wrapping first mol.: -35.82303 0.00000 0.00000 wrapping first mol.: -35.82303 0.00000 0.00000 NSTEP = 915000 TIME(PS) = 3830.000 TEMP(K) = 298.92 PRESS = 25.8 Etot = -11548.6438 EKtot = 2694.3979 EPtot = -14243.0418 BOND = 4.2644 ANGLE = 18.9090 DIHED = 18.3060 1-4 NB = 12.0478 1-4 EEL = 16.4892 VDWAALS = 2115.8883 EELEC = -16428.9464 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.8759 VIRIAL = 1322.2972 VOLUME = 45971.2569 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.88245 0.00000 0.00000 wrapping first mol.: -35.88245 0.00000 0.00000 NSTEP = 916000 TIME(PS) = 3832.000 TEMP(K) = 300.46 PRESS = -80.3 Etot = -11636.4081 EKtot = 2708.2766 EPtot = -14344.6847 BOND = 3.3883 ANGLE = 16.9447 DIHED = 17.3741 1-4 NB = 13.2927 1-4 EEL = 17.5437 VDWAALS = 2152.4944 EELEC = -16565.7226 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.7722 VIRIAL = 1444.8277 VOLUME = 46200.6255 Density = 0.9774 ------------------------------------------------------------------------------ wrapping first mol.: -35.79391 0.00000 0.00000 wrapping first mol.: -35.79391 0.00000 0.00000 NSTEP = 917000 TIME(PS) = 3834.000 TEMP(K) = 306.97 PRESS = -156.0 Etot = -11500.7315 EKtot = 2766.9788 EPtot = -14267.7102 BOND = 4.3521 ANGLE = 11.8934 DIHED = 17.9248 1-4 NB = 12.8156 1-4 EEL = 17.1397 VDWAALS = 2088.8251 EELEC = -16420.6610 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.0913 VIRIAL = 1523.5660 VOLUME = 45859.6390 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.77354 0.00000 0.00000 wrapping first mol.: -35.77354 0.00000 0.00000 NSTEP = 918000 TIME(PS) = 3836.000 TEMP(K) = 306.08 PRESS = -137.5 Etot = -11616.7843 EKtot = 2758.9429 EPtot = -14375.7272 BOND = 7.3715 ANGLE = 13.8988 DIHED = 17.4866 1-4 NB = 9.1034 1-4 EEL = 16.6789 VDWAALS = 2121.3523 EELEC = -16561.6187 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.9019 VIRIAL = 1508.8046 VOLUME = 45781.3463 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.73429 0.00000 0.00000 wrapping first mol.: -35.73429 0.00000 0.00000 NSTEP = 919000 TIME(PS) = 3838.000 TEMP(K) = 306.91 PRESS = -62.1 Etot = -11546.3390 EKtot = 2766.4380 EPtot = -14312.7769 BOND = 4.5885 ANGLE = 15.1117 DIHED = 18.0220 1-4 NB = 13.7714 1-4 EEL = 16.4345 VDWAALS = 2116.6037 EELEC = -16497.3087 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.6696 VIRIAL = 1411.8255 VOLUME = 45630.6614 Density = 0.9896 ------------------------------------------------------------------------------ wrapping first mol.: -35.77312 0.00000 0.00000 wrapping first mol.: -35.77312 0.00000 0.00000 NSTEP = 920000 TIME(PS) = 3840.000 TEMP(K) = 306.95 PRESS = -72.2 Etot = -11583.9889 EKtot = 2766.8604 EPtot = -14350.8493 BOND = 4.1998 ANGLE = 12.4666 DIHED = 17.7504 1-4 NB = 13.1561 1-4 EEL = 17.6734 VDWAALS = 2131.8505 EELEC = -16547.9461 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.0766 VIRIAL = 1419.4359 VOLUME = 45779.5983 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.74403 0.00000 0.00000 wrapping first mol.: -35.74403 0.00000 0.00000 NSTEP = 921000 TIME(PS) = 3842.000 TEMP(K) = 301.26 PRESS = 79.5 Etot = -11594.9389 EKtot = 2715.5398 EPtot = -14310.4787 BOND = 5.3729 ANGLE = 13.2672 DIHED = 18.7719 1-4 NB = 11.4506 1-4 EEL = 15.8061 VDWAALS = 2137.8875 EELEC = -16513.0349 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.8382 VIRIAL = 1260.4120 VOLUME = 45667.6858 Density = 0.9888 ------------------------------------------------------------------------------ wrapping first mol.: -35.79332 0.00000 0.00000 wrapping first mol.: -35.79332 0.00000 0.00000 NSTEP = 922000 TIME(PS) = 3844.000 TEMP(K) = 294.08 PRESS = 144.4 Etot = -11693.3039 EKtot = 2650.8103 EPtot = -14344.1142 BOND = 7.1373 ANGLE = 12.9909 DIHED = 17.2818 1-4 NB = 10.3801 1-4 EEL = 15.5235 VDWAALS = 2191.4873 EELEC = -16598.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1317.1220 VIRIAL = 1174.1594 VOLUME = 45856.7245 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.74794 0.00000 0.00000 wrapping first mol.: -35.74794 0.00000 0.00000 NSTEP = 923000 TIME(PS) = 3846.000 TEMP(K) = 293.50 PRESS = 471.0 Etot = -11650.3127 EKtot = 2645.6130 EPtot = -14295.9257 BOND = 3.7027 ANGLE = 14.8507 DIHED = 18.4248 1-4 NB = 12.4552 1-4 EEL = 16.8560 VDWAALS = 2220.2385 EELEC = -16582.4535 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1287.6649 VIRIAL = 823.1279 VOLUME = 45681.8899 Density = 0.9885 ------------------------------------------------------------------------------ wrapping first mol.: -35.74945 0.00000 0.00000 wrapping first mol.: -35.74945 0.00000 0.00000 NSTEP = 924000 TIME(PS) = 3848.000 TEMP(K) = 295.12 PRESS = 447.9 Etot = -11571.8422 EKtot = 2660.2000 EPtot = -14232.0422 BOND = 4.4839 ANGLE = 16.2766 DIHED = 17.9356 1-4 NB = 11.9113 1-4 EEL = 16.3939 VDWAALS = 2185.8008 EELEC = -16484.8443 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1292.3171 VIRIAL = 850.5076 VOLUME = 45687.7239 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.81999 0.00000 0.00000 wrapping first mol.: -35.81999 0.00000 0.00000 NSTEP = 925000 TIME(PS) = 3850.000 TEMP(K) = 301.94 PRESS = 210.6 Etot = -11496.1195 EKtot = 2721.6418 EPtot = -14217.7613 BOND = 5.4475 ANGLE = 15.0727 DIHED = 17.4800 1-4 NB = 10.9102 1-4 EEL = 16.9161 VDWAALS = 2140.8112 EELEC = -16424.3990 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.6225 VIRIAL = 1134.5997 VOLUME = 45959.1881 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.77594 0.00000 0.00000 wrapping first mol.: -35.77594 0.00000 0.00000 NSTEP = 926000 TIME(PS) = 3852.000 TEMP(K) = 297.07 PRESS = -34.2 Etot = -11652.6739 EKtot = 2677.7583 EPtot = -14330.4322 BOND = 6.6194 ANGLE = 12.5422 DIHED = 18.4140 1-4 NB = 11.5556 1-4 EEL = 16.7678 VDWAALS = 2142.9824 EELEC = -16539.3136 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1301.6168 VIRIAL = 1335.4464 VOLUME = 45790.3441 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.78776 0.00000 0.00000 wrapping first mol.: -35.78776 0.00000 0.00000 NSTEP = 927000 TIME(PS) = 3854.000 TEMP(K) = 293.38 PRESS = -270.4 Etot = -11659.2631 EKtot = 2644.5137 EPtot = -14303.7768 BOND = 4.4632 ANGLE = 17.6370 DIHED = 18.8230 1-4 NB = 10.5915 1-4 EEL = 18.3251 VDWAALS = 2089.2022 EELEC = -16462.8188 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.6171 VIRIAL = 1600.2439 VOLUME = 45836.2225 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.81470 0.00000 0.00000 wrapping first mol.: -35.81470 0.00000 0.00000 NSTEP = 928000 TIME(PS) = 3856.000 TEMP(K) = 297.05 PRESS = -121.2 Etot = -11640.5482 EKtot = 2677.6125 EPtot = -14318.1607 BOND = 2.2212 ANGLE = 12.6693 DIHED = 16.7360 1-4 NB = 12.7439 1-4 EEL = 18.5111 VDWAALS = 2124.8531 EELEC = -16505.8954 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.3443 VIRIAL = 1455.5727 VOLUME = 45939.4893 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.84031 0.00000 0.00000 wrapping first mol.: -35.84031 0.00000 0.00000 NSTEP = 929000 TIME(PS) = 3858.000 TEMP(K) = 297.23 PRESS = -367.3 Etot = -11682.7436 EKtot = 2679.1694 EPtot = -14361.9131 BOND = 7.1365 ANGLE = 10.5984 DIHED = 17.7175 1-4 NB = 11.6235 1-4 EEL = 18.1749 VDWAALS = 2086.7792 EELEC = -16513.9431 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.1952 VIRIAL = 1710.2852 VOLUME = 46038.6505 Density = 0.9809 ------------------------------------------------------------------------------ wrapping first mol.: -35.83173 0.00000 0.00000 wrapping first mol.: -35.83173 0.00000 0.00000 NSTEP = 930000 TIME(PS) = 3860.000 TEMP(K) = 307.45 PRESS = 108.2 Etot = -11452.8005 EKtot = 2771.3020 EPtot = -14224.1025 BOND = 3.6394 ANGLE = 15.0613 DIHED = 17.6722 1-4 NB = 12.5397 1-4 EEL = 18.0271 VDWAALS = 2131.2606 EELEC = -16422.3029 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.2560 VIRIAL = 1282.7564 VOLUME = 46004.5942 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.75800 0.00000 0.00000 wrapping first mol.: -35.75800 0.00000 0.00000 NSTEP = 931000 TIME(PS) = 3862.000 TEMP(K) = 292.78 PRESS = -249.2 Etot = -11641.8437 EKtot = 2639.0874 EPtot = -14280.9311 BOND = 3.3692 ANGLE = 16.9651 DIHED = 17.8249 1-4 NB = 13.4456 1-4 EEL = 17.7484 VDWAALS = 2063.7977 EELEC = -16414.0820 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1301.4825 VIRIAL = 1547.5391 VOLUME = 45721.9065 Density = 0.9877 ------------------------------------------------------------------------------ wrapping first mol.: -35.80610 0.00000 0.00000 wrapping first mol.: -35.80610 0.00000 0.00000 NSTEP = 932000 TIME(PS) = 3864.000 TEMP(K) = 303.00 PRESS = 168.3 Etot = -11534.5485 EKtot = 2731.2153 EPtot = -14265.7638 BOND = 4.3960 ANGLE = 13.9832 DIHED = 17.6574 1-4 NB = 10.3124 1-4 EEL = 18.6526 VDWAALS = 2164.6237 EELEC = -16495.3891 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.6538 VIRIAL = 1212.8630 VOLUME = 45905.8452 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.80041 0.00000 0.00000 wrapping first mol.: -35.80041 0.00000 0.00000 NSTEP = 933000 TIME(PS) = 3866.000 TEMP(K) = 303.94 PRESS = 166.3 Etot = -11458.0222 EKtot = 2739.6777 EPtot = -14197.6999 BOND = 6.9303 ANGLE = 12.2773 DIHED = 18.7447 1-4 NB = 11.1324 1-4 EEL = 16.8365 VDWAALS = 2125.9469 EELEC = -16389.5680 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.0346 VIRIAL = 1203.3308 VOLUME = 45883.9683 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.78057 0.00000 0.00000 wrapping first mol.: -35.78057 0.00000 0.00000 NSTEP = 934000 TIME(PS) = 3868.000 TEMP(K) = 298.15 PRESS = -208.3 Etot = -11533.7125 EKtot = 2687.5151 EPtot = -14221.2276 BOND = 1.2535 ANGLE = 12.9501 DIHED = 17.0998 1-4 NB = 14.7183 1-4 EEL = 17.8326 VDWAALS = 2059.2338 EELEC = -16344.3157 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.1420 VIRIAL = 1553.1159 VOLUME = 45808.4845 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.79102 0.00000 0.00000 wrapping first mol.: -35.79102 0.00000 0.00000 NSTEP = 935000 TIME(PS) = 3870.000 TEMP(K) = 302.29 PRESS = -124.1 Etot = -11671.4937 EKtot = 2724.7988 EPtot = -14396.2926 BOND = 3.0692 ANGLE = 17.3479 DIHED = 17.9199 1-4 NB = 11.4493 1-4 EEL = 15.8573 VDWAALS = 2150.5375 EELEC = -16612.4736 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.8347 VIRIAL = 1492.6972 VOLUME = 45848.4577 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.74612 0.00000 0.00000 wrapping first mol.: -35.74612 0.00000 0.00000 NSTEP = 936000 TIME(PS) = 3872.000 TEMP(K) = 307.27 PRESS = -141.7 Etot = -11564.0736 EKtot = 2769.6985 EPtot = -14333.7721 BOND = 3.2101 ANGLE = 10.5958 DIHED = 17.8672 1-4 NB = 12.8222 1-4 EEL = 15.8341 VDWAALS = 2100.3946 EELEC = -16494.4961 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.8773 VIRIAL = 1505.6073 VOLUME = 45676.1492 Density = 0.9887 ------------------------------------------------------------------------------ wrapping first mol.: -35.79616 0.00000 0.00000 wrapping first mol.: -35.79616 0.00000 0.00000 NSTEP = 937000 TIME(PS) = 3874.000 TEMP(K) = 296.67 PRESS = -268.6 Etot = -11576.8797 EKtot = 2674.1914 EPtot = -14251.0711 BOND = 5.1884 ANGLE = 16.5357 DIHED = 17.8593 1-4 NB = 12.9617 1-4 EEL = 16.9983 VDWAALS = 2062.1429 EELEC = -16382.7574 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.8256 VIRIAL = 1594.8573 VOLUME = 45868.4989 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.76073 0.00000 0.00000 wrapping first mol.: -35.76073 0.00000 0.00000 NSTEP = 938000 TIME(PS) = 3876.000 TEMP(K) = 298.94 PRESS = -148.4 Etot = -11660.9234 EKtot = 2694.6118 EPtot = -14355.5353 BOND = 6.0709 ANGLE = 14.1520 DIHED = 17.5076 1-4 NB = 11.3156 1-4 EEL = 16.0143 VDWAALS = 2099.8478 EELEC = -16520.4434 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.7657 VIRIAL = 1492.2664 VOLUME = 45732.1851 Density = 0.9874 ------------------------------------------------------------------------------ wrapping first mol.: -35.79134 0.00000 0.00000 wrapping first mol.: -35.79134 0.00000 0.00000 NSTEP = 939000 TIME(PS) = 3878.000 TEMP(K) = 295.93 PRESS = 389.9 Etot = -11670.3914 EKtot = 2667.4429 EPtot = -14337.8343 BOND = 3.3911 ANGLE = 19.0431 DIHED = 18.6602 1-4 NB = 11.6821 1-4 EEL = 17.5504 VDWAALS = 2250.8016 EELEC = -16658.9627 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1314.0508 VIRIAL = 928.0716 VOLUME = 45848.6313 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.81282 0.00000 0.00000 wrapping first mol.: -35.81282 0.00000 0.00000 NSTEP = 940000 TIME(PS) = 3880.000 TEMP(K) = 308.37 PRESS = 141.7 Etot = -11537.3055 EKtot = 2779.6001 EPtot = -14316.9056 BOND = 4.8173 ANGLE = 12.5702 DIHED = 18.5650 1-4 NB = 11.5682 1-4 EEL = 15.4885 VDWAALS = 2160.7911 EELEC = -16540.7059 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.5557 VIRIAL = 1240.0761 VOLUME = 45931.7447 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.82613 0.00000 0.00000 wrapping first mol.: -35.82613 0.00000 0.00000 NSTEP = 941000 TIME(PS) = 3882.000 TEMP(K) = 306.81 PRESS = -5.9 Etot = -11442.0664 EKtot = 2765.5654 EPtot = -14207.6318 BOND = 6.4894 ANGLE = 15.5381 DIHED = 17.3009 1-4 NB = 11.1842 1-4 EEL = 15.9888 VDWAALS = 2084.7374 EELEC = -16358.8707 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.2318 VIRIAL = 1384.0636 VOLUME = 45983.2707 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.77536 0.00000 0.00000 wrapping first mol.: -35.77536 0.00000 0.00000 NSTEP = 942000 TIME(PS) = 3884.000 TEMP(K) = 294.16 PRESS = 368.7 Etot = -11678.6241 EKtot = 2651.5703 EPtot = -14330.1944 BOND = 4.0156 ANGLE = 20.8861 DIHED = 18.1528 1-4 NB = 12.4921 1-4 EEL = 15.5791 VDWAALS = 2220.2907 EELEC = -16621.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.4102 VIRIAL = 937.9585 VOLUME = 45787.2995 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.77273 0.00000 0.00000 wrapping first mol.: -35.77273 0.00000 0.00000 NSTEP = 943000 TIME(PS) = 3886.000 TEMP(K) = 304.01 PRESS = 167.5 Etot = -11598.1880 EKtot = 2740.2874 EPtot = -14338.4754 BOND = 3.6298 ANGLE = 15.6830 DIHED = 18.4621 1-4 NB = 11.8690 1-4 EEL = 16.4875 VDWAALS = 2174.5282 EELEC = -16579.1350 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.1561 VIRIAL = 1178.5835 VOLUME = 45777.5935 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.78382 0.00000 0.00000 wrapping first mol.: -35.78382 0.00000 0.00000 NSTEP = 944000 TIME(PS) = 3888.000 TEMP(K) = 305.66 PRESS = 62.6 Etot = -11499.5091 EKtot = 2755.1953 EPtot = -14254.7044 BOND = 10.5565 ANGLE = 10.0602 DIHED = 19.0829 1-4 NB = 10.3975 1-4 EEL = 16.8297 VDWAALS = 2108.0858 EELEC = -16429.7170 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1395.7811 VIRIAL = 1333.8206 VOLUME = 45820.4022 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.82303 0.00000 0.00000 wrapping first mol.: -35.82303 0.00000 0.00000 NSTEP = 945000 TIME(PS) = 3890.000 TEMP(K) = 292.07 PRESS = -154.5 Etot = -11561.1682 EKtot = 2632.6685 EPtot = -14193.8367 BOND = 2.0574 ANGLE = 14.8707 DIHED = 18.1805 1-4 NB = 13.0042 1-4 EEL = 17.2949 VDWAALS = 2064.6113 EELEC = -16323.8557 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.3292 VIRIAL = 1476.7120 VOLUME = 45971.6343 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.77770 0.00000 0.00000 wrapping first mol.: -35.77770 0.00000 0.00000 NSTEP = 946000 TIME(PS) = 3892.000 TEMP(K) = 291.44 PRESS = -67.2 Etot = -11638.2079 EKtot = 2627.0220 EPtot = -14265.2299 BOND = 4.4442 ANGLE = 12.9414 DIHED = 18.0276 1-4 NB = 14.4129 1-4 EEL = 18.5182 VDWAALS = 2096.1882 EELEC = -16429.7625 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.0066 VIRIAL = 1368.4354 VOLUME = 45797.1497 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.78657 0.00000 0.00000 wrapping first mol.: -35.78657 0.00000 0.00000 NSTEP = 947000 TIME(PS) = 3894.000 TEMP(K) = 299.96 PRESS = -122.6 Etot = -11547.0903 EKtot = 2703.8469 EPtot = -14250.9372 BOND = 4.9544 ANGLE = 13.3669 DIHED = 17.6425 1-4 NB = 11.7416 1-4 EEL = 18.0044 VDWAALS = 2104.1066 EELEC = -16420.7536 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.1153 VIRIAL = 1466.4230 VOLUME = 45831.3462 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.72093 0.00000 0.00000 wrapping first mol.: -35.72093 0.00000 0.00000 NSTEP = 948000 TIME(PS) = 3896.000 TEMP(K) = 301.58 PRESS = 237.3 Etot = -11640.3662 EKtot = 2718.4167 EPtot = -14358.7829 BOND = 3.3891 ANGLE = 13.0500 DIHED = 18.2013 1-4 NB = 12.0904 1-4 EEL = 16.5916 VDWAALS = 2168.3354 EELEC = -16590.4406 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.6980 VIRIAL = 1122.1536 VOLUME = 45578.8946 Density = 0.9908 ------------------------------------------------------------------------------ wrapping first mol.: -35.81430 0.00000 0.00000 wrapping first mol.: -35.81430 0.00000 0.00000 NSTEP = 949000 TIME(PS) = 3898.000 TEMP(K) = 297.59 PRESS = 569.5 Etot = -11589.9045 EKtot = 2682.4619 EPtot = -14272.3664 BOND = 5.2851 ANGLE = 15.0520 DIHED = 18.1458 1-4 NB = 14.9768 1-4 EEL = 15.3223 VDWAALS = 2248.6383 EELEC = -16589.7867 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.7222 VIRIAL = 754.8785 VOLUME = 45936.5608 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.80652 0.00000 0.00000 wrapping first mol.: -35.80652 0.00000 0.00000 NSTEP = 950000 TIME(PS) = 3900.000 TEMP(K) = 295.90 PRESS = 283.6 Etot = -11630.2657 EKtot = 2667.2202 EPtot = -14297.4859 BOND = 4.3865 ANGLE = 14.8121 DIHED = 17.9666 1-4 NB = 12.8321 1-4 EEL = 17.6668 VDWAALS = 2199.2980 EELEC = -16564.4481 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.2895 VIRIAL = 1055.2318 VOLUME = 45907.2000 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.81709 0.00000 0.00000 wrapping first mol.: -35.81709 0.00000 0.00000 NSTEP = 951000 TIME(PS) = 3902.000 TEMP(K) = 297.39 PRESS = -191.8 Etot = -11582.4128 EKtot = 2680.6174 EPtot = -14263.0302 BOND = 2.4602 ANGLE = 12.2868 DIHED = 17.2589 1-4 NB = 11.2203 1-4 EEL = 17.3198 VDWAALS = 2076.5083 EELEC = -16400.0845 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.4481 VIRIAL = 1562.7438 VOLUME = 45948.8493 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -35.81099 0.00000 0.00000 wrapping first mol.: -35.81099 0.00000 0.00000 NSTEP = 952000 TIME(PS) = 3904.000 TEMP(K) = 300.87 PRESS = 313.9 Etot = -11573.0922 EKtot = 2711.9761 EPtot = -14285.0682 BOND = 5.3186 ANGLE = 17.8768 DIHED = 17.5999 1-4 NB = 11.9265 1-4 EEL = 16.8696 VDWAALS = 2194.0610 EELEC = -16548.7205 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.0064 VIRIAL = 1038.7864 VOLUME = 45924.3302 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.83578 0.00000 0.00000 wrapping first mol.: -35.83578 0.00000 0.00000 NSTEP = 953000 TIME(PS) = 3906.000 TEMP(K) = 304.06 PRESS = 565.0 Etot = -11562.2091 EKtot = 2740.7930 EPtot = -14303.0021 BOND = 2.8315 ANGLE = 19.2026 DIHED = 17.2311 1-4 NB = 12.8226 1-4 EEL = 17.7631 VDWAALS = 2243.5239 EELEC = -16616.3768 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.5572 VIRIAL = 818.1267 VOLUME = 46019.2575 Density = 0.9813 ------------------------------------------------------------------------------ wrapping first mol.: -35.82565 0.00000 0.00000 wrapping first mol.: -35.82565 0.00000 0.00000 NSTEP = 954000 TIME(PS) = 3908.000 TEMP(K) = 301.43 PRESS = -179.2 Etot = -11542.0286 EKtot = 2717.0593 EPtot = -14259.0879 BOND = 3.6633 ANGLE = 15.7132 DIHED = 17.7460 1-4 NB = 12.8685 1-4 EEL = 17.4476 VDWAALS = 2088.7959 EELEC = -16415.3226 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.1796 VIRIAL = 1480.0941 VOLUME = 45981.7646 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.82619 0.00000 0.00000 wrapping first mol.: -35.82619 0.00000 0.00000 NSTEP = 955000 TIME(PS) = 3910.000 TEMP(K) = 293.84 PRESS = -293.4 Etot = -11627.0203 EKtot = 2648.6182 EPtot = -14275.6384 BOND = 3.5001 ANGLE = 19.5854 DIHED = 18.2724 1-4 NB = 12.7995 1-4 EEL = 17.8168 VDWAALS = 2076.3956 EELEC = -16424.0083 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.9299 VIRIAL = 1599.1865 VOLUME = 45984.0909 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.80909 0.00000 0.00000 wrapping first mol.: -35.80909 0.00000 0.00000 NSTEP = 956000 TIME(PS) = 3912.000 TEMP(K) = 293.48 PRESS = 349.4 Etot = -11539.7659 EKtot = 2645.4238 EPtot = -14185.1897 BOND = 4.9922 ANGLE = 9.9700 DIHED = 18.7335 1-4 NB = 13.8608 1-4 EEL = 16.8943 VDWAALS = 2161.0967 EELEC = -16410.7373 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.8509 VIRIAL = 1016.4058 VOLUME = 45916.9545 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.83349 0.00000 0.00000 wrapping first mol.: -35.83349 0.00000 0.00000 NSTEP = 957000 TIME(PS) = 3914.000 TEMP(K) = 300.00 PRESS = -207.4 Etot = -11606.8242 EKtot = 2704.1477 EPtot = -14310.9719 BOND = 4.5525 ANGLE = 15.0100 DIHED = 18.8114 1-4 NB = 11.5882 1-4 EEL = 17.3053 VDWAALS = 2096.7034 EELEC = -16474.9426 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.1219 VIRIAL = 1579.1725 VOLUME = 46012.0422 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.77687 0.00000 0.00000 wrapping first mol.: -35.77687 0.00000 0.00000 NSTEP = 958000 TIME(PS) = 3916.000 TEMP(K) = 306.11 PRESS = 200.6 Etot = -11473.5345 EKtot = 2759.2515 EPtot = -14232.7859 BOND = 3.6385 ANGLE = 12.9256 DIHED = 17.6146 1-4 NB = 11.7230 1-4 EEL = 17.9937 VDWAALS = 2122.5303 EELEC = -16419.2117 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.2746 VIRIAL = 1177.9232 VOLUME = 45793.4399 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.81969 0.00000 0.00000 wrapping first mol.: -35.81969 0.00000 0.00000 NSTEP = 959000 TIME(PS) = 3918.000 TEMP(K) = 306.24 PRESS = 271.3 Etot = -11556.3997 EKtot = 2760.3877 EPtot = -14316.7874 BOND = 8.9503 ANGLE = 14.3124 DIHED = 18.3540 1-4 NB = 10.8949 1-4 EEL = 17.4364 VDWAALS = 2190.3054 EELEC = -16577.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.1039 VIRIAL = 1076.9075 VOLUME = 45957.9210 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.80486 0.00000 0.00000 wrapping first mol.: -35.80486 0.00000 0.00000 NSTEP = 960000 TIME(PS) = 3920.000 TEMP(K) = 300.04 PRESS = 394.8 Etot = -11601.6508 EKtot = 2704.5525 EPtot = -14306.2033 BOND = 4.4075 ANGLE = 16.0987 DIHED = 17.9202 1-4 NB = 13.0552 1-4 EEL = 16.1706 VDWAALS = 2209.4723 EELEC = -16583.3278 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.8215 VIRIAL = 950.5902 VOLUME = 45900.5912 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.84348 0.00000 0.00000 wrapping first mol.: -35.84348 0.00000 0.00000 NSTEP = 961000 TIME(PS) = 3922.000 TEMP(K) = 293.78 PRESS = 267.7 Etot = -11663.7783 EKtot = 2648.0867 EPtot = -14311.8650 BOND = 3.0032 ANGLE = 15.0017 DIHED = 17.1630 1-4 NB = 12.3823 1-4 EEL = 17.8185 VDWAALS = 2204.1292 EELEC = -16581.3629 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.2075 VIRIAL = 1057.0411 VOLUME = 46049.5610 Density = 0.9806 ------------------------------------------------------------------------------ wrapping first mol.: -35.82692 0.00000 0.00000 wrapping first mol.: -35.82692 0.00000 0.00000 NSTEP = 962000 TIME(PS) = 3924.000 TEMP(K) = 298.77 PRESS = -428.6 Etot = -11599.8214 EKtot = 2693.0627 EPtot = -14292.8842 BOND = 3.1917 ANGLE = 14.8842 DIHED = 18.4571 1-4 NB = 12.6927 1-4 EEL = 17.6041 VDWAALS = 2063.2809 EELEC = -16422.9949 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.3354 VIRIAL = 1771.8706 VOLUME = 45987.1610 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.82049 0.00000 0.00000 wrapping first mol.: -35.82049 0.00000 0.00000 NSTEP = 963000 TIME(PS) = 3926.000 TEMP(K) = 295.84 PRESS = -81.8 Etot = -11621.9531 EKtot = 2666.6653 EPtot = -14288.6184 BOND = 5.5633 ANGLE = 15.0265 DIHED = 18.0663 1-4 NB = 12.0402 1-4 EEL = 17.4024 VDWAALS = 2106.7784 EELEC = -16463.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.1986 VIRIAL = 1392.3502 VOLUME = 45961.7249 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -35.79022 0.00000 0.00000 wrapping first mol.: -35.79022 0.00000 0.00000 NSTEP = 964000 TIME(PS) = 3928.000 TEMP(K) = 304.67 PRESS = -410.5 Etot = -11533.3151 EKtot = 2746.2432 EPtot = -14279.5583 BOND = 6.0720 ANGLE = 17.9845 DIHED = 17.6160 1-4 NB = 9.8088 1-4 EEL = 16.9122 VDWAALS = 2041.1761 EELEC = -16389.1279 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.8144 VIRIAL = 1764.1522 VOLUME = 45845.9426 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.79500 0.00000 0.00000 wrapping first mol.: -35.79500 0.00000 0.00000 NSTEP = 965000 TIME(PS) = 3930.000 TEMP(K) = 302.30 PRESS = 493.4 Etot = -11542.7873 EKtot = 2724.8689 EPtot = -14267.6562 BOND = 3.4961 ANGLE = 14.0047 DIHED = 17.3896 1-4 NB = 12.6220 1-4 EEL = 17.8837 VDWAALS = 2225.9295 EELEC = -16558.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.2496 VIRIAL = 847.6525 VOLUME = 45862.4761 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.76548 0.00000 0.00000 wrapping first mol.: -35.76548 0.00000 0.00000 NSTEP = 966000 TIME(PS) = 3932.000 TEMP(K) = 295.44 PRESS = 429.2 Etot = -11694.9853 EKtot = 2663.0293 EPtot = -14358.0146 BOND = 5.3527 ANGLE = 18.0407 DIHED = 17.5076 1-4 NB = 12.3873 1-4 EEL = 16.4402 VDWAALS = 2257.5675 EELEC = -16685.3107 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1304.0146 VIRIAL = 880.0325 VOLUME = 45749.2285 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -35.81054 0.00000 0.00000 wrapping first mol.: -35.81054 0.00000 0.00000 NSTEP = 967000 TIME(PS) = 3934.000 TEMP(K) = 302.25 PRESS = 391.7 Etot = -11502.5763 EKtot = 2724.4341 EPtot = -14227.0104 BOND = 2.8350 ANGLE = 19.0742 DIHED = 18.0534 1-4 NB = 12.0040 1-4 EEL = 17.0724 VDWAALS = 2175.7222 EELEC = -16471.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.1156 VIRIAL = 945.7717 VOLUME = 45922.4396 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.83167 0.00000 0.00000 wrapping first mol.: -35.83167 0.00000 0.00000 NSTEP = 968000 TIME(PS) = 3936.000 TEMP(K) = 291.90 PRESS = 240.8 Etot = -11638.2840 EKtot = 2631.2024 EPtot = -14269.4864 BOND = 6.1729 ANGLE = 18.4626 DIHED = 17.8700 1-4 NB = 9.8318 1-4 EEL = 17.8796 VDWAALS = 2187.9207 EELEC = -16527.6239 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.6131 VIRIAL = 1063.4542 VOLUME = 46004.1156 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.85756 0.00000 0.00000 wrapping first mol.: -35.85756 0.00000 0.00000 NSTEP = 969000 TIME(PS) = 3938.000 TEMP(K) = 295.76 PRESS = -516.2 Etot = -11595.3603 EKtot = 2665.9553 EPtot = -14261.3156 BOND = 6.0527 ANGLE = 15.8909 DIHED = 18.8756 1-4 NB = 10.5544 1-4 EEL = 17.1812 VDWAALS = 2032.9988 EELEC = -16362.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.6400 VIRIAL = 1848.4829 VOLUME = 46105.4320 Density = 0.9794 ------------------------------------------------------------------------------ wrapping first mol.: -35.80880 0.00000 0.00000 wrapping first mol.: -35.80880 0.00000 0.00000 NSTEP = 970000 TIME(PS) = 3940.000 TEMP(K) = 289.17 PRESS = -124.2 Etot = -11620.7095 EKtot = 2606.5745 EPtot = -14227.2840 BOND = 3.1403 ANGLE = 16.1314 DIHED = 18.6714 1-4 NB = 14.9930 1-4 EEL = 16.0396 VDWAALS = 2099.6171 EELEC = -16395.8768 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1292.2126 VIRIAL = 1415.3204 VOLUME = 45916.8157 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.78706 0.00000 0.00000 wrapping first mol.: -35.78706 0.00000 0.00000 NSTEP = 971000 TIME(PS) = 3942.000 TEMP(K) = 299.81 PRESS = -142.3 Etot = -11561.2193 EKtot = 2702.4307 EPtot = -14263.6500 BOND = 5.1650 ANGLE = 15.1743 DIHED = 17.6578 1-4 NB = 11.1436 1-4 EEL = 16.4524 VDWAALS = 2091.1532 EELEC = -16420.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.5898 VIRIAL = 1457.3851 VOLUME = 45833.2725 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.78521 0.00000 0.00000 wrapping first mol.: -35.78521 0.00000 0.00000 NSTEP = 972000 TIME(PS) = 3944.000 TEMP(K) = 302.40 PRESS = -108.4 Etot = -11547.0360 EKtot = 2725.8142 EPtot = -14272.8502 BOND = 8.7040 ANGLE = 13.5596 DIHED = 19.1957 1-4 NB = 12.6824 1-4 EEL = 17.5240 VDWAALS = 2094.1364 EELEC = -16438.6524 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.8998 VIRIAL = 1427.1894 VOLUME = 45826.1038 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.81009 0.00000 0.00000 wrapping first mol.: -35.81009 0.00000 0.00000 NSTEP = 973000 TIME(PS) = 3946.000 TEMP(K) = 300.57 PRESS = -175.2 Etot = -11481.5246 EKtot = 2709.3201 EPtot = -14190.8447 BOND = 5.2159 ANGLE = 12.1325 DIHED = 17.0586 1-4 NB = 10.5966 1-4 EEL = 17.0489 VDWAALS = 2056.0471 EELEC = -16308.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.4509 VIRIAL = 1537.1640 VOLUME = 45921.8615 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.76786 0.00000 0.00000 wrapping first mol.: -35.76786 0.00000 0.00000 NSTEP = 974000 TIME(PS) = 3948.000 TEMP(K) = 311.67 PRESS = 116.5 Etot = -11486.6767 EKtot = 2809.3721 EPtot = -14296.0488 BOND = 4.0673 ANGLE = 19.4580 DIHED = 17.1598 1-4 NB = 13.7661 1-4 EEL = 18.6534 VDWAALS = 2143.2687 EELEC = -16512.4221 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.7635 VIRIAL = 1221.6529 VOLUME = 45759.0058 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.80269 0.00000 0.00000 wrapping first mol.: -35.80269 0.00000 0.00000 NSTEP = 975000 TIME(PS) = 3950.000 TEMP(K) = 301.08 PRESS = -141.2 Etot = -11570.5781 EKtot = 2713.9077 EPtot = -14284.4858 BOND = 5.8628 ANGLE = 15.4867 DIHED = 17.6984 1-4 NB = 12.5481 1-4 EEL = 17.5260 VDWAALS = 2111.8409 EELEC = -16465.4488 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.5765 VIRIAL = 1461.4805 VOLUME = 45893.3633 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.79279 0.00000 0.00000 wrapping first mol.: -35.79279 0.00000 0.00000 NSTEP = 976000 TIME(PS) = 3952.000 TEMP(K) = 305.42 PRESS = -214.5 Etot = -11542.6270 EKtot = 2753.0571 EPtot = -14295.6842 BOND = 4.3405 ANGLE = 12.6189 DIHED = 19.3567 1-4 NB = 13.5112 1-4 EEL = 15.7640 VDWAALS = 2066.7792 EELEC = -16428.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.2594 VIRIAL = 1580.5969 VOLUME = 45855.4361 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.79990 0.00000 0.00000 wrapping first mol.: -35.79990 0.00000 0.00000 NSTEP = 977000 TIME(PS) = 3954.000 TEMP(K) = 303.09 PRESS = 293.9 Etot = -11509.4085 EKtot = 2732.0400 EPtot = -14241.4485 BOND = 2.5816 ANGLE = 10.4040 DIHED = 17.8145 1-4 NB = 13.5547 1-4 EEL = 17.9022 VDWAALS = 2160.5440 EELEC = -16464.2495 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.2140 VIRIAL = 1034.0762 VOLUME = 45881.7436 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.82439 0.00000 0.00000 wrapping first mol.: -35.82439 0.00000 0.00000 NSTEP = 978000 TIME(PS) = 3956.000 TEMP(K) = 297.86 PRESS = 112.8 Etot = -11656.0806 EKtot = 2684.9106 EPtot = -14340.9912 BOND = 4.3939 ANGLE = 12.2825 DIHED = 17.7025 1-4 NB = 13.1229 1-4 EEL = 16.9666 VDWAALS = 2178.1279 EELEC = -16583.5876 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.4682 VIRIAL = 1256.4480 VOLUME = 45976.3084 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.83695 0.00000 0.00000 wrapping first mol.: -35.83695 0.00000 0.00000 NSTEP = 979000 TIME(PS) = 3958.000 TEMP(K) = 295.07 PRESS = 272.8 Etot = -11484.0698 EKtot = 2659.7585 EPtot = -14143.8284 BOND = 4.6170 ANGLE = 13.0792 DIHED = 17.5831 1-4 NB = 10.4070 1-4 EEL = 15.6512 VDWAALS = 2130.2189 EELEC = -16335.3847 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.1521 VIRIAL = 1052.0286 VOLUME = 46024.3518 Density = 0.9812 ------------------------------------------------------------------------------ wrapping first mol.: -35.86534 0.00000 0.00000 wrapping first mol.: -35.86534 0.00000 0.00000 NSTEP = 980000 TIME(PS) = 3960.000 TEMP(K) = 304.08 PRESS = 349.5 Etot = -11522.1011 EKtot = 2740.9753 EPtot = -14263.0764 BOND = 6.9013 ANGLE = 15.2277 DIHED = 18.7324 1-4 NB = 10.9622 1-4 EEL = 16.2059 VDWAALS = 2202.0463 EELEC = -16533.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.7499 VIRIAL = 1035.6275 VOLUME = 46133.6644 Density = 0.9788 ------------------------------------------------------------------------------ wrapping first mol.: -35.82247 0.00000 0.00000 wrapping first mol.: -35.82247 0.00000 0.00000 NSTEP = 981000 TIME(PS) = 3962.000 TEMP(K) = 305.91 PRESS = -104.6 Etot = -11682.3635 EKtot = 2757.4260 EPtot = -14439.7895 BOND = 5.6583 ANGLE = 18.0112 DIHED = 18.7506 1-4 NB = 11.5023 1-4 EEL = 17.2094 VDWAALS = 2182.0165 EELEC = -16692.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.4913 VIRIAL = 1468.3595 VOLUME = 45969.3621 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.82835 0.00000 0.00000 wrapping first mol.: -35.82835 0.00000 0.00000 NSTEP = 982000 TIME(PS) = 3964.000 TEMP(K) = 300.36 PRESS = -267.5 Etot = -11609.5648 EKtot = 2707.4197 EPtot = -14316.9845 BOND = 7.4820 ANGLE = 13.0537 DIHED = 18.1889 1-4 NB = 11.9274 1-4 EEL = 16.1078 VDWAALS = 2094.5224 EELEC = -16478.2666 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.0520 VIRIAL = 1624.6797 VOLUME = 45992.3509 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: -35.80860 0.00000 0.00000 wrapping first mol.: -35.80860 0.00000 0.00000 NSTEP = 983000 TIME(PS) = 3966.000 TEMP(K) = 301.36 PRESS = 269.1 Etot = -11608.6034 EKtot = 2716.3938 EPtot = -14324.9972 BOND = 2.5266 ANGLE = 13.2255 DIHED = 17.9460 1-4 NB = 15.4692 1-4 EEL = 16.0273 VDWAALS = 2203.7949 EELEC = -16593.9867 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.5337 VIRIAL = 1064.7438 VOLUME = 45915.2469 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.80075 0.00000 0.00000 wrapping first mol.: -35.80075 0.00000 0.00000 NSTEP = 984000 TIME(PS) = 3968.000 TEMP(K) = 305.38 PRESS = -323.5 Etot = -11495.3146 EKtot = 2752.6953 EPtot = -14248.0099 BOND = 4.4817 ANGLE = 11.5425 DIHED = 18.3002 1-4 NB = 10.5833 1-4 EEL = 17.0841 VDWAALS = 2029.9309 EELEC = -16339.9326 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.7727 VIRIAL = 1676.2767 VOLUME = 45886.2490 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -35.77840 0.00000 0.00000 wrapping first mol.: -35.77840 0.00000 0.00000 NSTEP = 985000 TIME(PS) = 3970.000 TEMP(K) = 295.37 PRESS = 523.9 Etot = -11639.4890 EKtot = 2662.4243 EPtot = -14301.9133 BOND = 3.0325 ANGLE = 14.5183 DIHED = 18.3935 1-4 NB = 13.5943 1-4 EEL = 17.5398 VDWAALS = 2256.4351 EELEC = -16625.4267 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.0870 VIRIAL = 784.9944 VOLUME = 45798.6361 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.77871 0.00000 0.00000 wrapping first mol.: -35.77871 0.00000 0.00000 NSTEP = 986000 TIME(PS) = 3972.000 TEMP(K) = 305.80 PRESS = 141.5 Etot = -11547.7010 EKtot = 2756.4353 EPtot = -14304.1363 BOND = 2.3967 ANGLE = 13.5787 DIHED = 18.0024 1-4 NB = 13.8872 1-4 EEL = 17.7954 VDWAALS = 2164.1315 EELEC = -16533.9282 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.3980 VIRIAL = 1203.4243 VOLUME = 45800.6217 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.79536 0.00000 0.00000 wrapping first mol.: -35.79536 0.00000 0.00000 NSTEP = 987000 TIME(PS) = 3974.000 TEMP(K) = 305.81 PRESS = 170.0 Etot = -11511.7729 EKtot = 2756.5532 EPtot = -14268.3261 BOND = 8.8873 ANGLE = 23.5614 DIHED = 16.8965 1-4 NB = 9.4372 1-4 EEL = 18.4055 VDWAALS = 2136.0289 EELEC = -16481.5429 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1394.0962 VIRIAL = 1225.7768 VOLUME = 45864.5426 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.78439 0.00000 0.00000 wrapping first mol.: -35.78439 0.00000 0.00000 NSTEP = 988000 TIME(PS) = 3976.000 TEMP(K) = 291.41 PRESS = 9.2 Etot = -11650.2882 EKtot = 2626.7771 EPtot = -14277.0653 BOND = 4.2819 ANGLE = 14.4084 DIHED = 17.8236 1-4 NB = 13.3570 1-4 EEL = 17.5601 VDWAALS = 2135.7828 EELEC = -16480.2792 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1298.9240 VIRIAL = 1289.7816 VOLUME = 45822.7202 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.78158 0.00000 0.00000 wrapping first mol.: -35.78158 0.00000 0.00000 NSTEP = 989000 TIME(PS) = 3978.000 TEMP(K) = 298.64 PRESS = -164.0 Etot = -11661.7108 EKtot = 2691.9414 EPtot = -14353.6522 BOND = 6.5788 ANGLE = 15.5671 DIHED = 17.6289 1-4 NB = 11.4349 1-4 EEL = 18.0719 VDWAALS = 2103.5096 EELEC = -16526.4434 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.4153 VIRIAL = 1482.6407 VOLUME = 45812.2650 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.71501 0.00000 0.00000 wrapping first mol.: -35.71501 0.00000 0.00000 NSTEP = 990000 TIME(PS) = 3980.000 TEMP(K) = 301.77 PRESS = -239.4 Etot = -11506.2628 EKtot = 2720.1025 EPtot = -14226.3653 BOND = 4.2403 ANGLE = 14.0696 DIHED = 18.4586 1-4 NB = 11.0122 1-4 EEL = 17.8462 VDWAALS = 2031.3546 EELEC = -16323.3468 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.9605 VIRIAL = 1593.4757 VOLUME = 45557.1990 Density = 0.9912 ------------------------------------------------------------------------------ wrapping first mol.: -35.78028 0.00000 0.00000 wrapping first mol.: -35.78028 0.00000 0.00000 NSTEP = 991000 TIME(PS) = 3982.000 TEMP(K) = 306.76 PRESS = 457.6 Etot = -11438.9937 EKtot = 2765.0740 EPtot = -14204.0677 BOND = 5.1470 ANGLE = 14.4195 DIHED = 17.1690 1-4 NB = 12.7493 1-4 EEL = 17.7906 VDWAALS = 2169.7608 EELEC = -16441.1039 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1381.5225 VIRIAL = 928.9533 VOLUME = 45805.9884 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.82543 0.00000 0.00000 wrapping first mol.: -35.82543 0.00000 0.00000 NSTEP = 992000 TIME(PS) = 3984.000 TEMP(K) = 303.37 PRESS = 281.4 Etot = -11683.0661 EKtot = 2734.5586 EPtot = -14417.6247 BOND = 1.8510 ANGLE = 19.7814 DIHED = 17.2842 1-4 NB = 12.7326 1-4 EEL = 17.6973 VDWAALS = 2233.4642 EELEC = -16720.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.9680 VIRIAL = 1090.5720 VOLUME = 45979.9827 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.82626 0.00000 0.00000 wrapping first mol.: -35.82626 0.00000 0.00000 NSTEP = 993000 TIME(PS) = 3986.000 TEMP(K) = 304.38 PRESS = 182.2 Etot = -11511.3582 EKtot = 2743.6267 EPtot = -14254.9849 BOND = 6.8300 ANGLE = 13.7706 DIHED = 17.7379 1-4 NB = 10.5867 1-4 EEL = 15.6594 VDWAALS = 2162.7430 EELEC = -16482.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.9170 VIRIAL = 1183.0300 VOLUME = 45983.3714 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.78293 0.00000 0.00000 wrapping first mol.: -35.78293 0.00000 0.00000 NSTEP = 994000 TIME(PS) = 3988.000 TEMP(K) = 300.16 PRESS = 199.8 Etot = -11559.8500 EKtot = 2705.5737 EPtot = -14265.4237 BOND = 4.0156 ANGLE = 14.9186 DIHED = 17.9349 1-4 NB = 13.6017 1-4 EEL = 16.1871 VDWAALS = 2134.4885 EELEC = -16466.5700 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.7862 VIRIAL = 1172.1744 VOLUME = 45816.7235 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.81030 0.00000 0.00000 wrapping first mol.: -35.81030 0.00000 0.00000 NSTEP = 995000 TIME(PS) = 3990.000 TEMP(K) = 305.35 PRESS = 130.2 Etot = -11524.1669 EKtot = 2752.3799 EPtot = -14276.5468 BOND = 7.1073 ANGLE = 18.9441 DIHED = 17.4702 1-4 NB = 10.4475 1-4 EEL = 16.0907 VDWAALS = 2148.6287 EELEC = -16495.2354 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.6924 VIRIAL = 1234.5827 VOLUME = 45922.0541 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.79414 0.00000 0.00000 wrapping first mol.: -35.79414 0.00000 0.00000 NSTEP = 996000 TIME(PS) = 3992.000 TEMP(K) = 304.96 PRESS = -432.0 Etot = -11526.2821 EKtot = 2748.9238 EPtot = -14275.2060 BOND = 3.8415 ANGLE = 14.3439 DIHED = 17.8994 1-4 NB = 12.2322 1-4 EEL = 17.6640 VDWAALS = 2025.6399 EELEC = -16366.8269 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.1028 VIRIAL = 1785.8713 VOLUME = 45861.0742 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.78518 0.00000 0.00000 wrapping first mol.: -35.78518 0.00000 0.00000 NSTEP = 997000 TIME(PS) = 3994.000 TEMP(K) = 302.69 PRESS = 592.0 Etot = -11559.7388 EKtot = 2728.4512 EPtot = -14288.1899 BOND = 8.1866 ANGLE = 17.7562 DIHED = 18.1515 1-4 NB = 10.5178 1-4 EEL = 15.5045 VDWAALS = 2242.4456 EELEC = -16600.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.5385 VIRIAL = 788.8269 VOLUME = 45824.5271 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.78357 0.00000 0.00000 wrapping first mol.: -35.78357 0.00000 0.00000 NSTEP = 998000 TIME(PS) = 3996.000 TEMP(K) = 299.80 PRESS = -36.7 Etot = -11600.6324 EKtot = 2702.3257 EPtot = -14302.9581 BOND = 6.6200 ANGLE = 13.7353 DIHED = 18.0228 1-4 NB = 11.1240 1-4 EEL = 16.6884 VDWAALS = 2114.3770 EELEC = -16483.5257 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.4717 VIRIAL = 1372.8161 VOLUME = 45819.6417 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.77412 0.00000 0.00000 wrapping first mol.: -35.77412 0.00000 0.00000 NSTEP = 999000 TIME(PS) = 3998.000 TEMP(K) = 298.46 PRESS = -231.7 Etot = -11625.4722 EKtot = 2690.3079 EPtot = -14315.7801 BOND = 5.9156 ANGLE = 13.5935 DIHED = 17.6870 1-4 NB = 11.3565 1-4 EEL = 16.9482 VDWAALS = 2072.2067 EELEC = -16453.4875 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.7003 VIRIAL = 1569.7581 VOLUME = 45783.7655 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.79405 0.00000 0.00000 wrapping first mol.: -35.79405 0.00000 0.00000 NSTEP = 1000000 TIME(PS) = 4000.000 TEMP(K) = 297.19 PRESS = 272.2 Etot = -11622.0560 EKtot = 2678.8120 EPtot = -14300.8680 BOND = 3.2570 ANGLE = 12.0998 DIHED = 17.2986 1-4 NB = 11.5890 1-4 EEL = 16.2618 VDWAALS = 2175.7149 EELEC = -16537.0892 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.8995 VIRIAL = 1089.3687 VOLUME = 45859.2676 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.77895 0.00000 0.00000 wrapping first mol.: -35.77895 0.00000 0.00000 NSTEP = 1001000 TIME(PS) = 4002.000 TEMP(K) = 298.50 PRESS = 1.7 Etot = -11674.5283 EKtot = 2690.6221 EPtot = -14365.1504 BOND = 5.7286 ANGLE = 12.0606 DIHED = 18.2559 1-4 NB = 11.5353 1-4 EEL = 17.2605 VDWAALS = 2160.5510 EELEC = -16590.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.5216 VIRIAL = 1357.8703 VOLUME = 45801.8263 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.79970 0.00000 0.00000 wrapping first mol.: -35.79970 0.00000 0.00000 NSTEP = 1002000 TIME(PS) = 4004.000 TEMP(K) = 296.32 PRESS = -82.5 Etot = -11613.0421 EKtot = 2670.9717 EPtot = -14284.0138 BOND = 6.3135 ANGLE = 15.9160 DIHED = 17.6936 1-4 NB = 10.0585 1-4 EEL = 17.7788 VDWAALS = 2127.3589 EELEC = -16479.1330 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1286.7374 VIRIAL = 1368.4475 VOLUME = 45881.7461 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.80259 0.00000 0.00000 wrapping first mol.: -35.80259 0.00000 0.00000 NSTEP = 1003000 TIME(PS) = 4006.000 TEMP(K) = 299.83 PRESS = 196.9 Etot = -11552.2751 EKtot = 2702.6328 EPtot = -14254.9079 BOND = 8.7578 ANGLE = 16.0000 DIHED = 18.2348 1-4 NB = 11.1870 1-4 EEL = 16.6948 VDWAALS = 2143.2334 EELEC = -16469.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.7426 VIRIAL = 1183.6283 VOLUME = 45892.2714 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.80067 0.00000 0.00000 wrapping first mol.: -35.80067 0.00000 0.00000 NSTEP = 1004000 TIME(PS) = 4008.000 TEMP(K) = 307.93 PRESS = 48.1 Etot = -11544.4371 EKtot = 2775.6179 EPtot = -14320.0550 BOND = 8.4536 ANGLE = 14.8196 DIHED = 18.0079 1-4 NB = 11.7167 1-4 EEL = 16.6392 VDWAALS = 2145.6108 EELEC = -16535.3029 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.6321 VIRIAL = 1335.9800 VOLUME = 45885.2077 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -35.82666 0.00000 0.00000 wrapping first mol.: -35.82666 0.00000 0.00000 NSTEP = 1005000 TIME(PS) = 4010.000 TEMP(K) = 300.86 PRESS = 452.3 Etot = -11571.2750 EKtot = 2711.9563 EPtot = -14283.2313 BOND = 5.2340 ANGLE = 13.6581 DIHED = 17.8691 1-4 NB = 14.0978 1-4 EEL = 17.1576 VDWAALS = 2214.4418 EELEC = -16565.6896 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.1854 VIRIAL = 933.0798 VOLUME = 45984.3576 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.85134 0.00000 0.00000 wrapping first mol.: -35.85134 0.00000 0.00000 NSTEP = 1006000 TIME(PS) = 4012.000 TEMP(K) = 301.43 PRESS = 140.6 Etot = -11558.7797 EKtot = 2717.0757 EPtot = -14275.8554 BOND = 5.9882 ANGLE = 16.6529 DIHED = 17.7597 1-4 NB = 12.5205 1-4 EEL = 17.9070 VDWAALS = 2167.5741 EELEC = -16514.2578 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.3211 VIRIAL = 1203.4344 VOLUME = 46080.0912 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: -35.83110 0.00000 0.00000 wrapping first mol.: -35.83110 0.00000 0.00000 NSTEP = 1007000 TIME(PS) = 4014.000 TEMP(K) = 299.59 PRESS = -53.6 Etot = -11569.5620 EKtot = 2700.4575 EPtot = -14270.0195 BOND = 3.5268 ANGLE = 10.6291 DIHED = 18.1127 1-4 NB = 13.3318 1-4 EEL = 17.4609 VDWAALS = 2101.3167 EELEC = -16434.3976 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1386.0759 VIRIAL = 1439.3046 VOLUME = 46002.5149 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.80785 0.00000 0.00000 wrapping first mol.: -35.80785 0.00000 0.00000 NSTEP = 1008000 TIME(PS) = 4016.000 TEMP(K) = 308.61 PRESS = 92.4 Etot = -11546.8040 EKtot = 2781.7727 EPtot = -14328.5767 BOND = 7.3379 ANGLE = 11.5477 DIHED = 17.6002 1-4 NB = 10.1547 1-4 EEL = 17.6414 VDWAALS = 2135.1444 EELEC = -16528.0030 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.6725 VIRIAL = 1283.0880 VOLUME = 45912.7112 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.82864 0.00000 0.00000 wrapping first mol.: -35.82864 0.00000 0.00000 NSTEP = 1009000 TIME(PS) = 4018.000 TEMP(K) = 303.86 PRESS = 44.0 Etot = -11515.7764 EKtot = 2738.9775 EPtot = -14254.7540 BOND = 4.4850 ANGLE = 20.0463 DIHED = 18.1314 1-4 NB = 11.1030 1-4 EEL = 17.2803 VDWAALS = 2137.1296 EELEC = -16462.9295 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1384.5702 VIRIAL = 1340.8300 VOLUME = 45992.8387 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.78452 0.00000 0.00000 wrapping first mol.: -35.78452 0.00000 0.00000 NSTEP = 1010000 TIME(PS) = 4020.000 TEMP(K) = 301.13 PRESS = -403.3 Etot = -11608.1732 EKtot = 2714.3594 EPtot = -14322.5326 BOND = 3.4104 ANGLE = 15.1227 DIHED = 17.7779 1-4 NB = 12.5359 1-4 EEL = 16.4273 VDWAALS = 2053.6688 EELEC = -16441.4755 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.7028 VIRIAL = 1747.7254 VOLUME = 45824.0257 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.77479 0.00000 0.00000 wrapping first mol.: -35.77479 0.00000 0.00000 NSTEP = 1011000 TIME(PS) = 4022.000 TEMP(K) = 292.68 PRESS = 9.6 Etot = -11623.7222 EKtot = 2638.1523 EPtot = -14261.8746 BOND = 2.9997 ANGLE = 17.7112 DIHED = 17.6585 1-4 NB = 11.3056 1-4 EEL = 15.8913 VDWAALS = 2100.8436 EELEC = -16428.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.6757 VIRIAL = 1310.1849 VOLUME = 45785.8234 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.81206 0.00000 0.00000 wrapping first mol.: -35.81206 0.00000 0.00000 NSTEP = 1012000 TIME(PS) = 4024.000 TEMP(K) = 304.63 PRESS = 198.8 Etot = -11524.2356 EKtot = 2745.8735 EPtot = -14270.1092 BOND = 6.9764 ANGLE = 17.0224 DIHED = 17.4048 1-4 NB = 10.4289 1-4 EEL = 16.1010 VDWAALS = 2142.4470 EELEC = -16480.4897 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.2718 VIRIAL = 1160.1725 VOLUME = 45928.6789 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.82417 0.00000 0.00000 wrapping first mol.: -35.82417 0.00000 0.00000 NSTEP = 1013000 TIME(PS) = 4026.000 TEMP(K) = 300.46 PRESS = -167.5 Etot = -11545.8250 EKtot = 2708.3372 EPtot = -14254.1622 BOND = 3.5356 ANGLE = 12.9581 DIHED = 18.5216 1-4 NB = 12.3961 1-4 EEL = 16.0534 VDWAALS = 2088.4499 EELEC = -16406.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.2229 VIRIAL = 1535.5039 VOLUME = 45976.0514 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.80742 0.00000 0.00000 wrapping first mol.: -35.80742 0.00000 0.00000 NSTEP = 1014000 TIME(PS) = 4028.000 TEMP(K) = 296.62 PRESS = 117.4 Etot = -11640.2827 EKtot = 2673.7227 EPtot = -14314.0054 BOND = 1.7795 ANGLE = 14.4218 DIHED = 17.3291 1-4 NB = 12.1731 1-4 EEL = 16.5461 VDWAALS = 2157.8575 EELEC = -16534.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.9990 VIRIAL = 1220.6283 VOLUME = 45910.9941 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.77248 0.00000 0.00000 wrapping first mol.: -35.77248 0.00000 0.00000 NSTEP = 1015000 TIME(PS) = 4030.000 TEMP(K) = 305.98 PRESS = -76.2 Etot = -11541.9901 EKtot = 2758.1152 EPtot = -14300.1053 BOND = 3.9820 ANGLE = 13.9133 DIHED = 17.5969 1-4 NB = 11.2695 1-4 EEL = 15.8668 VDWAALS = 2099.5454 EELEC = -16462.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1395.8546 VIRIAL = 1471.2133 VOLUME = 45777.1309 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.79252 0.00000 0.00000 wrapping first mol.: -35.79252 0.00000 0.00000 NSTEP = 1016000 TIME(PS) = 4032.000 TEMP(K) = 297.52 PRESS = 148.6 Etot = -11617.5786 EKtot = 2681.7832 EPtot = -14299.3618 BOND = 7.7221 ANGLE = 14.6776 DIHED = 17.8987 1-4 NB = 12.5968 1-4 EEL = 16.5605 VDWAALS = 2162.9378 EELEC = -16531.7554 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.6248 VIRIAL = 1164.4644 VOLUME = 45853.6689 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.81911 0.00000 0.00000 wrapping first mol.: -35.81911 0.00000 0.00000 NSTEP = 1017000 TIME(PS) = 4034.000 TEMP(K) = 300.51 PRESS = 279.0 Etot = -11649.7596 EKtot = 2708.7725 EPtot = -14358.5320 BOND = 6.3826 ANGLE = 18.3574 DIHED = 17.1993 1-4 NB = 12.8755 1-4 EEL = 17.8366 VDWAALS = 2214.8971 EELEC = -16646.0807 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.1551 VIRIAL = 1095.3579 VOLUME = 45955.6494 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.87711 0.00000 0.00000 wrapping first mol.: -35.87711 0.00000 0.00000 NSTEP = 1018000 TIME(PS) = 4036.000 TEMP(K) = 303.50 PRESS = -450.4 Etot = -11561.8753 EKtot = 2735.7378 EPtot = -14297.6131 BOND = 6.0793 ANGLE = 15.6206 DIHED = 18.4479 1-4 NB = 11.5388 1-4 EEL = 17.0092 VDWAALS = 2048.4845 EELEC = -16414.7934 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.0442 VIRIAL = 1807.1497 VOLUME = 46180.7658 Density = 0.9778 ------------------------------------------------------------------------------ wrapping first mol.: -35.80427 0.00000 0.00000 wrapping first mol.: -35.80427 0.00000 0.00000 NSTEP = 1019000 TIME(PS) = 4038.000 TEMP(K) = 302.08 PRESS = -181.5 Etot = -11559.5040 EKtot = 2722.9575 EPtot = -14282.4615 BOND = 2.6806 ANGLE = 13.4236 DIHED = 17.1541 1-4 NB = 11.5431 1-4 EEL = 15.7688 VDWAALS = 2087.5128 EELEC = -16430.5445 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.0141 VIRIAL = 1524.8805 VOLUME = 45899.5146 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.81167 0.00000 0.00000 wrapping first mol.: -35.81167 0.00000 0.00000 NSTEP = 1020000 TIME(PS) = 4040.000 TEMP(K) = 301.05 PRESS = 305.6 Etot = -11533.4019 EKtot = 2713.6011 EPtot = -14247.0030 BOND = 5.8303 ANGLE = 16.6400 DIHED = 18.6204 1-4 NB = 12.9325 1-4 EEL = 17.6617 VDWAALS = 2166.4265 EELEC = -16485.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.6975 VIRIAL = 1061.6901 VOLUME = 45926.9648 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.81462 0.00000 0.00000 wrapping first mol.: -35.81462 0.00000 0.00000 NSTEP = 1021000 TIME(PS) = 4042.000 TEMP(K) = 292.99 PRESS = 67.5 Etot = -11673.0659 EKtot = 2640.9988 EPtot = -14314.0647 BOND = 8.7313 ANGLE = 13.6220 DIHED = 19.3731 1-4 NB = 10.9367 1-4 EEL = 15.7477 VDWAALS = 2176.7212 EELEC = -16559.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.6820 VIRIAL = 1243.7654 VOLUME = 45938.8274 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.79441 0.00000 0.00000 wrapping first mol.: -35.79441 0.00000 0.00000 NSTEP = 1022000 TIME(PS) = 4044.000 TEMP(K) = 305.94 PRESS = 140.1 Etot = -11467.3734 EKtot = 2757.7544 EPtot = -14225.1278 BOND = 4.9250 ANGLE = 10.7609 DIHED = 18.2596 1-4 NB = 12.1337 1-4 EEL = 15.6925 VDWAALS = 2139.6193 EELEC = -16426.5188 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.0920 VIRIAL = 1214.3168 VOLUME = 45860.9313 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.79023 0.00000 0.00000 wrapping first mol.: -35.79023 0.00000 0.00000 NSTEP = 1023000 TIME(PS) = 4046.000 TEMP(K) = 305.45 PRESS = 279.4 Etot = -11636.4854 EKtot = 2753.2815 EPtot = -14389.7669 BOND = 8.6808 ANGLE = 15.8492 DIHED = 18.1820 1-4 NB = 9.1399 1-4 EEL = 16.2535 VDWAALS = 2221.4588 EELEC = -16679.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.5669 VIRIAL = 1083.9880 VOLUME = 45844.5771 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.76320 0.00000 0.00000 wrapping first mol.: -35.76320 0.00000 0.00000 NSTEP = 1024000 TIME(PS) = 4048.000 TEMP(K) = 306.15 PRESS = 119.7 Etot = -11635.1176 EKtot = 2759.6411 EPtot = -14394.7587 BOND = 6.6843 ANGLE = 13.9415 DIHED = 17.4906 1-4 NB = 10.4637 1-4 EEL = 16.1714 VDWAALS = 2172.7167 EELEC = -16632.2270 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.4285 VIRIAL = 1253.1819 VOLUME = 45741.1188 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: -35.86919 0.00000 0.00000 wrapping first mol.: -35.86919 0.00000 0.00000 NSTEP = 1025000 TIME(PS) = 4050.000 TEMP(K) = 298.86 PRESS = 255.6 Etot = -11647.6058 EKtot = 2693.9116 EPtot = -14341.5175 BOND = 2.5210 ANGLE = 11.9015 DIHED = 18.2050 1-4 NB = 13.4734 1-4 EEL = 16.0007 VDWAALS = 2235.4000 EELEC = -16639.0191 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.6445 VIRIAL = 1079.9443 VOLUME = 46148.7160 Density = 0.9785 ------------------------------------------------------------------------------ wrapping first mol.: -35.83737 0.00000 0.00000 wrapping first mol.: -35.83737 0.00000 0.00000 NSTEP = 1026000 TIME(PS) = 4052.000 TEMP(K) = 289.82 PRESS = 533.2 Etot = -11707.7555 EKtot = 2612.4243 EPtot = -14320.1798 BOND = 4.1695 ANGLE = 17.2379 DIHED = 17.6278 1-4 NB = 13.1764 1-4 EEL = 16.6231 VDWAALS = 2255.9059 EELEC = -16644.9204 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.0459 VIRIAL = 792.1885 VOLUME = 46025.4499 Density = 0.9811 ------------------------------------------------------------------------------ wrapping first mol.: -35.88590 0.00000 0.00000 wrapping first mol.: -35.88590 0.00000 0.00000 NSTEP = 1027000 TIME(PS) = 4054.000 TEMP(K) = 303.96 PRESS = 117.4 Etot = -11481.2013 EKtot = 2739.8655 EPtot = -14221.0668 BOND = 7.4232 ANGLE = 12.2778 DIHED = 18.5626 1-4 NB = 10.4819 1-4 EEL = 17.8053 VDWAALS = 2139.5248 EELEC = -16427.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.8928 VIRIAL = 1223.7464 VOLUME = 46213.5350 Density = 0.9772 ------------------------------------------------------------------------------ wrapping first mol.: -35.82179 0.00000 0.00000 wrapping first mol.: -35.82179 0.00000 0.00000 NSTEP = 1028000 TIME(PS) = 4056.000 TEMP(K) = 301.96 PRESS = 338.5 Etot = -11574.8006 EKtot = 2721.8274 EPtot = -14296.6280 BOND = 5.4500 ANGLE = 17.1726 DIHED = 16.9490 1-4 NB = 11.4892 1-4 EEL = 16.4193 VDWAALS = 2217.8447 EELEC = -16581.9528 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.7888 VIRIAL = 992.8129 VOLUME = 45965.8457 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.79475 0.00000 0.00000 wrapping first mol.: -35.79475 0.00000 0.00000 NSTEP = 1029000 TIME(PS) = 4058.000 TEMP(K) = 297.38 PRESS = -343.5 Etot = -11608.8562 EKtot = 2680.5713 EPtot = -14289.4275 BOND = 8.5376 ANGLE = 17.1534 DIHED = 18.0473 1-4 NB = 9.2166 1-4 EEL = 16.2219 VDWAALS = 2058.4755 EELEC = -16417.0798 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.9788 VIRIAL = 1686.1626 VOLUME = 45863.2475 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.83236 0.00000 0.00000 wrapping first mol.: -35.83236 0.00000 0.00000 NSTEP = 1030000 TIME(PS) = 4060.000 TEMP(K) = 303.35 PRESS = 181.5 Etot = -11449.5370 EKtot = 2734.3333 EPtot = -14183.8703 BOND = 7.5948 ANGLE = 12.9195 DIHED = 17.4769 1-4 NB = 11.1033 1-4 EEL = 17.6424 VDWAALS = 2123.1707 EELEC = -16373.7779 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.8058 VIRIAL = 1174.4718 VOLUME = 46006.8748 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.78483 0.00000 0.00000 wrapping first mol.: -35.78483 0.00000 0.00000 NSTEP = 1031000 TIME(PS) = 4062.000 TEMP(K) = 301.44 PRESS = -486.5 Etot = -11608.1495 EKtot = 2717.1226 EPtot = -14325.2721 BOND = 5.3454 ANGLE = 16.0855 DIHED = 19.1945 1-4 NB = 12.4151 1-4 EEL = 17.5232 VDWAALS = 2044.2940 EELEC = -16440.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.1224 VIRIAL = 1844.5197 VOLUME = 45825.3870 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.75231 0.00000 0.00000 wrapping first mol.: -35.75231 0.00000 0.00000 NSTEP = 1032000 TIME(PS) = 4064.000 TEMP(K) = 302.22 PRESS = -197.5 Etot = -11617.4162 EKtot = 2724.1494 EPtot = -14341.5656 BOND = 6.8975 ANGLE = 12.6254 DIHED = 18.0624 1-4 NB = 11.6905 1-4 EEL = 16.8303 VDWAALS = 2091.4221 EELEC = -16499.0937 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.9411 VIRIAL = 1544.8609 VOLUME = 45700.0050 Density = 0.9881 ------------------------------------------------------------------------------ wrapping first mol.: -35.73449 0.00000 0.00000 wrapping first mol.: -35.73449 0.00000 0.00000 NSTEP = 1033000 TIME(PS) = 4066.000 TEMP(K) = 297.32 PRESS = 107.4 Etot = -11600.7871 EKtot = 2680.0186 EPtot = -14280.8056 BOND = 5.1831 ANGLE = 14.9465 DIHED = 18.3337 1-4 NB = 12.9851 1-4 EEL = 17.2395 VDWAALS = 2148.5315 EELEC = -16498.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.3288 VIRIAL = 1202.5417 VOLUME = 45631.0685 Density = 0.9896 ------------------------------------------------------------------------------ wrapping first mol.: -35.73534 0.00000 0.00000 wrapping first mol.: -35.73534 0.00000 0.00000 NSTEP = 1034000 TIME(PS) = 4068.000 TEMP(K) = 297.49 PRESS = 271.7 Etot = -11563.2353 EKtot = 2681.5540 EPtot = -14244.7893 BOND = 5.3543 ANGLE = 11.8840 DIHED = 17.7281 1-4 NB = 10.7287 1-4 EEL = 17.5232 VDWAALS = 2148.6622 EELEC = -16456.6697 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.1996 VIRIAL = 1050.5074 VOLUME = 45633.9881 Density = 0.9896 ------------------------------------------------------------------------------ wrapping first mol.: -35.73147 0.00000 0.00000 wrapping first mol.: -35.73147 0.00000 0.00000 NSTEP = 1035000 TIME(PS) = 4070.000 TEMP(K) = 292.23 PRESS = 49.2 Etot = -11710.3383 EKtot = 2634.1479 EPtot = -14344.4862 BOND = 2.1137 ANGLE = 13.0954 DIHED = 17.4105 1-4 NB = 11.8710 1-4 EEL = 17.2257 VDWAALS = 2131.3667 EELEC = -16537.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.3716 VIRIAL = 1276.9517 VOLUME = 45619.6185 Density = 0.9899 ------------------------------------------------------------------------------ wrapping first mol.: -35.76270 0.00000 0.00000 wrapping first mol.: -35.76270 0.00000 0.00000 NSTEP = 1036000 TIME(PS) = 4072.000 TEMP(K) = 298.24 PRESS = 286.3 Etot = -11642.0579 EKtot = 2688.3184 EPtot = -14330.3763 BOND = 8.7627 ANGLE = 11.5907 DIHED = 17.2905 1-4 NB = 10.4393 1-4 EEL = 17.3159 VDWAALS = 2172.2514 EELEC = -16568.0267 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1388.2458 VIRIAL = 1105.4811 VOLUME = 45738.8484 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -35.78921 0.00000 0.00000 wrapping first mol.: -35.78921 0.00000 0.00000 NSTEP = 1037000 TIME(PS) = 4074.000 TEMP(K) = 295.76 PRESS = 294.8 Etot = -11627.2307 EKtot = 2665.9370 EPtot = -14293.1677 BOND = 1.7004 ANGLE = 17.9762 DIHED = 17.9194 1-4 NB = 12.5231 1-4 EEL = 15.8231 VDWAALS = 2199.2532 EELEC = -16558.3631 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.5900 VIRIAL = 1028.8506 VOLUME = 45840.6199 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.74719 0.00000 0.00000 wrapping first mol.: -35.74719 0.00000 0.00000 NSTEP = 1038000 TIME(PS) = 4076.000 TEMP(K) = 294.88 PRESS = 20.3 Etot = -11661.6959 EKtot = 2658.0439 EPtot = -14319.7398 BOND = 8.2472 ANGLE = 13.7587 DIHED = 17.8520 1-4 NB = 9.9757 1-4 EEL = 17.5476 VDWAALS = 2137.7822 EELEC = -16524.9031 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.4107 VIRIAL = 1303.4079 VOLUME = 45679.9110 Density = 0.9886 ------------------------------------------------------------------------------ wrapping first mol.: -35.78202 0.00000 0.00000 wrapping first mol.: -35.78202 0.00000 0.00000 NSTEP = 1039000 TIME(PS) = 4078.000 TEMP(K) = 298.60 PRESS = 65.6 Etot = -11575.0092 EKtot = 2691.5833 EPtot = -14266.5924 BOND = 7.9508 ANGLE = 11.7691 DIHED = 18.2392 1-4 NB = 12.1807 1-4 EEL = 18.5779 VDWAALS = 2128.4406 EELEC = -16463.7506 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.0591 VIRIAL = 1281.1252 VOLUME = 45813.4967 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.74421 0.00000 0.00000 wrapping first mol.: -35.74421 0.00000 0.00000 NSTEP = 1040000 TIME(PS) = 4080.000 TEMP(K) = 295.40 PRESS = 389.6 Etot = -11640.2070 EKtot = 2662.7275 EPtot = -14302.9345 BOND = 4.4556 ANGLE = 13.9608 DIHED = 18.4545 1-4 NB = 11.1007 1-4 EEL = 18.3251 VDWAALS = 2201.7224 EELEC = -16570.9536 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.3671 VIRIAL = 927.1809 VOLUME = 45667.7548 Density = 0.9888 ------------------------------------------------------------------------------ wrapping first mol.: -35.72628 0.00000 0.00000 wrapping first mol.: -35.72628 0.00000 0.00000 NSTEP = 1041000 TIME(PS) = 4082.000 TEMP(K) = 299.57 PRESS = 245.2 Etot = -11544.0310 EKtot = 2700.3191 EPtot = -14244.3501 BOND = 8.6613 ANGLE = 13.1514 DIHED = 17.3396 1-4 NB = 10.4316 1-4 EEL = 18.3730 VDWAALS = 2155.8848 EELEC = -16468.1918 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.9956 VIRIAL = 1096.5900 VOLUME = 45599.3535 Density = 0.9903 ------------------------------------------------------------------------------ wrapping first mol.: -35.73272 0.00000 0.00000 wrapping first mol.: -35.73272 0.00000 0.00000 NSTEP = 1042000 TIME(PS) = 4084.000 TEMP(K) = 298.48 PRESS = 146.7 Etot = -11627.2972 EKtot = 2690.4373 EPtot = -14317.7345 BOND = 2.8773 ANGLE = 15.7563 DIHED = 17.8318 1-4 NB = 11.3295 1-4 EEL = 15.6891 VDWAALS = 2153.7307 EELEC = -16534.9493 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.9465 VIRIAL = 1181.4016 VOLUME = 45624.2183 Density = 0.9898 ------------------------------------------------------------------------------ wrapping first mol.: -35.73214 0.00000 0.00000 wrapping first mol.: -35.73214 0.00000 0.00000 NSTEP = 1043000 TIME(PS) = 4086.000 TEMP(K) = 297.94 PRESS = -201.8 Etot = -11582.4290 EKtot = 2685.5918 EPtot = -14268.0208 BOND = 3.9894 ANGLE = 14.3522 DIHED = 17.5104 1-4 NB = 10.6548 1-4 EEL = 15.6214 VDWAALS = 2062.1880 EELEC = -16392.3368 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.2782 VIRIAL = 1544.0339 VOLUME = 45622.7004 Density = 0.9898 ------------------------------------------------------------------------------ wrapping first mol.: -35.74900 0.00000 0.00000 wrapping first mol.: -35.74900 0.00000 0.00000 NSTEP = 1044000 TIME(PS) = 4088.000 TEMP(K) = 297.54 PRESS = -230.6 Etot = -11625.6305 EKtot = 2681.9753 EPtot = -14307.6058 BOND = 9.2134 ANGLE = 20.3673 DIHED = 17.9261 1-4 NB = 9.9580 1-4 EEL = 16.3065 VDWAALS = 2086.4766 EELEC = -16467.8538 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.4814 VIRIAL = 1572.9904 VOLUME = 45687.3621 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.72681 0.00000 0.00000 wrapping first mol.: -35.72681 0.00000 0.00000 NSTEP = 1045000 TIME(PS) = 4090.000 TEMP(K) = 300.52 PRESS = 156.2 Etot = -11591.3433 EKtot = 2708.8462 EPtot = -14300.1895 BOND = 6.0626 ANGLE = 15.6894 DIHED = 17.5485 1-4 NB = 10.9843 1-4 EEL = 15.9150 VDWAALS = 2162.5773 EELEC = -16528.9666 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.8443 VIRIAL = 1183.0622 VOLUME = 45601.5720 Density = 0.9903 ------------------------------------------------------------------------------ wrapping first mol.: -35.71033 0.00000 0.00000 wrapping first mol.: -35.71033 0.00000 0.00000 NSTEP = 1046000 TIME(PS) = 4092.000 TEMP(K) = 297.03 PRESS = 303.0 Etot = -11697.6622 EKtot = 2677.3579 EPtot = -14375.0201 BOND = 6.7923 ANGLE = 15.3706 DIHED = 17.3630 1-4 NB = 11.6166 1-4 EEL = 17.4977 VDWAALS = 2222.8562 EELEC = -16666.5166 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1306.8598 VIRIAL = 1008.9309 VOLUME = 45538.1794 Density = 0.9916 ------------------------------------------------------------------------------ wrapping first mol.: -35.70169 0.00000 0.00000 wrapping first mol.: -35.70169 0.00000 0.00000 NSTEP = 1047000 TIME(PS) = 4094.000 TEMP(K) = 296.12 PRESS = 136.7 Etot = -11685.8635 EKtot = 2669.1616 EPtot = -14355.0251 BOND = 2.4454 ANGLE = 12.3727 DIHED = 17.2986 1-4 NB = 14.3380 1-4 EEL = 18.5373 VDWAALS = 2150.5737 EELEC = -16570.5909 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.7121 VIRIAL = 1223.4350 VOLUME = 45505.4820 Density = 0.9924 ------------------------------------------------------------------------------ wrapping first mol.: -35.72439 0.00000 0.00000 wrapping first mol.: -35.72439 0.00000 0.00000 NSTEP = 1048000 TIME(PS) = 4096.000 TEMP(K) = 300.44 PRESS = 248.5 Etot = -11648.4931 EKtot = 2708.1125 EPtot = -14356.6056 BOND = 5.6725 ANGLE = 13.7084 DIHED = 16.6992 1-4 NB = 14.4822 1-4 EEL = 18.8106 VDWAALS = 2175.3411 EELEC = -16601.3196 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.6664 VIRIAL = 1087.0763 VOLUME = 45592.1175 Density = 0.9905 ------------------------------------------------------------------------------ wrapping first mol.: -35.72562 0.00000 0.00000 wrapping first mol.: -35.72562 0.00000 0.00000 NSTEP = 1049000 TIME(PS) = 4098.000 TEMP(K) = 305.60 PRESS = 11.9 Etot = -11483.4917 EKtot = 2754.6812 EPtot = -14238.1728 BOND = 3.7494 ANGLE = 16.5488 DIHED = 17.0260 1-4 NB = 10.0047 1-4 EEL = 18.3142 VDWAALS = 2087.0527 EELEC = -16390.8687 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.6901 VIRIAL = 1352.9580 VOLUME = 45597.2851 Density = 0.9904 ------------------------------------------------------------------------------ wrapping first mol.: -35.70064 0.00000 0.00000 wrapping first mol.: -35.70064 0.00000 0.00000 NSTEP = 1050000 TIME(PS) = 4100.000 TEMP(K) = 298.04 PRESS = 326.7 Etot = -11595.7215 EKtot = 2686.4971 EPtot = -14282.2186 BOND = 4.3692 ANGLE = 15.8980 DIHED = 17.8780 1-4 NB = 11.1675 1-4 EEL = 16.4783 VDWAALS = 2169.3710 EELEC = -16517.3805 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.5292 VIRIAL = 1022.5773 VOLUME = 45501.0813 Density = 0.9925 ------------------------------------------------------------------------------ wrapping first mol.: -35.74200 0.00000 0.00000 wrapping first mol.: -35.74200 0.00000 0.00000 NSTEP = 1051000 TIME(PS) = 4102.000 TEMP(K) = 305.60 PRESS = 450.2 Etot = -11475.5968 EKtot = 2754.6377 EPtot = -14230.2345 BOND = 4.3983 ANGLE = 12.9024 DIHED = 18.7193 1-4 NB = 11.7639 1-4 EEL = 15.2254 VDWAALS = 2173.4865 EELEC = -16466.7303 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.4444 VIRIAL = 929.6347 VOLUME = 45659.1395 Density = 0.9890 ------------------------------------------------------------------------------ wrapping first mol.: -35.72763 0.00000 0.00000 wrapping first mol.: -35.72763 0.00000 0.00000 NSTEP = 1052000 TIME(PS) = 4104.000 TEMP(K) = 305.68 PRESS = 90.8 Etot = -11485.2019 EKtot = 2755.3347 EPtot = -14240.5366 BOND = 6.3835 ANGLE = 17.2465 DIHED = 17.9355 1-4 NB = 10.0869 1-4 EEL = 16.3532 VDWAALS = 2099.7589 EELEC = -16408.3011 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.7048 VIRIAL = 1274.2712 VOLUME = 45604.8334 Density = 0.9902 ------------------------------------------------------------------------------ wrapping first mol.: -35.78168 0.00000 0.00000 wrapping first mol.: -35.78168 0.00000 0.00000 NSTEP = 1053000 TIME(PS) = 4106.000 TEMP(K) = 301.59 PRESS = 7.0 Etot = -11551.1131 EKtot = 2718.4585 EPtot = -14269.5716 BOND = 6.2753 ANGLE = 17.0276 DIHED = 18.5332 1-4 NB = 12.7749 1-4 EEL = 15.9093 VDWAALS = 2099.0086 EELEC = -16439.1005 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1394.1203 VIRIAL = 1387.1654 VOLUME = 45812.2873 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.77172 0.00000 0.00000 wrapping first mol.: -35.77172 0.00000 0.00000 NSTEP = 1054000 TIME(PS) = 4108.000 TEMP(K) = 298.63 PRESS = -33.0 Etot = -11618.3421 EKtot = 2691.8120 EPtot = -14310.1541 BOND = 6.4999 ANGLE = 12.7102 DIHED = 18.0187 1-4 NB = 10.6055 1-4 EEL = 17.3456 VDWAALS = 2112.3917 EELEC = -16487.7257 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.9454 VIRIAL = 1363.5317 VOLUME = 45774.1431 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.75365 0.00000 0.00000 wrapping first mol.: -35.75365 0.00000 0.00000 NSTEP = 1055000 TIME(PS) = 4110.000 TEMP(K) = 293.52 PRESS = -491.2 Etot = -11580.8950 EKtot = 2645.7666 EPtot = -14226.6616 BOND = 7.3291 ANGLE = 16.3680 DIHED = 17.9277 1-4 NB = 9.2601 1-4 EEL = 15.6487 VDWAALS = 2000.6310 EELEC = -16293.8262 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.5686 VIRIAL = 1815.2580 VOLUME = 45705.7167 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: -35.77089 0.00000 0.00000 wrapping first mol.: -35.77089 0.00000 0.00000 NSTEP = 1056000 TIME(PS) = 4112.000 TEMP(K) = 296.94 PRESS = 160.4 Etot = -11600.3037 EKtot = 2676.5476 EPtot = -14276.8513 BOND = 5.5046 ANGLE = 9.5344 DIHED = 17.6590 1-4 NB = 10.1269 1-4 EEL = 15.9989 VDWAALS = 2130.6287 EELEC = -16466.3038 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.3809 VIRIAL = 1168.8982 VOLUME = 45770.5363 Density = 0.9866 ------------------------------------------------------------------------------ wrapping first mol.: -35.79115 0.00000 0.00000 wrapping first mol.: -35.79115 0.00000 0.00000 NSTEP = 1057000 TIME(PS) = 4114.000 TEMP(K) = 298.77 PRESS = 68.8 Etot = -11654.8080 EKtot = 2693.1128 EPtot = -14347.9208 BOND = 4.9389 ANGLE = 11.5722 DIHED = 18.6403 1-4 NB = 13.6241 1-4 EEL = 17.2321 VDWAALS = 2168.7773 EELEC = -16582.7055 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.2583 VIRIAL = 1250.1400 VOLUME = 45848.5658 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.77578 0.00000 0.00000 wrapping first mol.: -35.77578 0.00000 0.00000 NSTEP = 1058000 TIME(PS) = 4116.000 TEMP(K) = 297.56 PRESS = -49.9 Etot = -11650.2519 EKtot = 2682.1978 EPtot = -14332.4496 BOND = 5.6700 ANGLE = 11.5338 DIHED = 17.3715 1-4 NB = 11.3477 1-4 EEL = 16.4382 VDWAALS = 2126.5099 EELEC = -16521.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.0362 VIRIAL = 1400.3233 VOLUME = 45789.7550 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.78776 0.00000 0.00000 wrapping first mol.: -35.78776 0.00000 0.00000 NSTEP = 1059000 TIME(PS) = 4118.000 TEMP(K) = 298.51 PRESS = -199.8 Etot = -11651.6446 EKtot = 2690.7637 EPtot = -14342.4083 BOND = 3.1229 ANGLE = 13.0129 DIHED = 18.8437 1-4 NB = 13.0047 1-4 EEL = 18.3306 VDWAALS = 2106.0344 EELEC = -16514.7575 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.8533 VIRIAL = 1557.5651 VOLUME = 45836.0729 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.79081 0.00000 0.00000 wrapping first mol.: -35.79081 0.00000 0.00000 NSTEP = 1060000 TIME(PS) = 4120.000 TEMP(K) = 295.85 PRESS = 74.5 Etot = -11641.7520 EKtot = 2666.7178 EPtot = -14308.4698 BOND = 8.4426 ANGLE = 10.6174 DIHED = 18.0393 1-4 NB = 11.4034 1-4 EEL = 16.9388 VDWAALS = 2163.2987 EELEC = -16537.2101 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.9351 VIRIAL = 1238.2368 VOLUME = 45847.2217 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.79495 0.00000 0.00000 wrapping first mol.: -35.79495 0.00000 0.00000 NSTEP = 1061000 TIME(PS) = 4122.000 TEMP(K) = 304.59 PRESS = -107.1 Etot = -11452.0285 EKtot = 2745.5161 EPtot = -14197.5446 BOND = 5.5919 ANGLE = 20.9475 DIHED = 18.0608 1-4 NB = 10.6311 1-4 EEL = 15.9820 VDWAALS = 2068.0945 EELEC = -16336.8524 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.8396 VIRIAL = 1465.8670 VOLUME = 45863.5110 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.81808 0.00000 0.00000 wrapping first mol.: -35.81808 0.00000 0.00000 NSTEP = 1062000 TIME(PS) = 4124.000 TEMP(K) = 296.19 PRESS = -260.7 Etot = -11582.0471 EKtot = 2669.8132 EPtot = -14251.8604 BOND = 5.9346 ANGLE = 15.3437 DIHED = 18.3793 1-4 NB = 11.0312 1-4 EEL = 16.9542 VDWAALS = 2057.0405 EELEC = -16376.5438 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.1240 VIRIAL = 1624.8011 VOLUME = 45952.7823 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.82448 0.00000 0.00000 wrapping first mol.: -35.82448 0.00000 0.00000 NSTEP = 1063000 TIME(PS) = 4126.000 TEMP(K) = 292.14 PRESS = 171.3 Etot = -11618.7880 EKtot = 2633.3491 EPtot = -14252.1372 BOND = 3.6247 ANGLE = 15.0954 DIHED = 17.8052 1-4 NB = 11.4940 1-4 EEL = 15.6960 VDWAALS = 2166.5262 EELEC = -16482.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.2383 VIRIAL = 1154.1766 VOLUME = 45976.5434 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.88332 0.00000 0.00000 wrapping first mol.: -35.88332 0.00000 0.00000 NSTEP = 1064000 TIME(PS) = 4128.000 TEMP(K) = 302.78 PRESS = 226.1 Etot = -11464.6416 EKtot = 2729.2256 EPtot = -14193.8672 BOND = 5.8798 ANGLE = 9.8523 DIHED = 18.1758 1-4 NB = 10.9459 1-4 EEL = 17.2478 VDWAALS = 2161.3086 EELEC = -16417.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.7807 VIRIAL = 1126.2714 VOLUME = 46203.3587 Density = 0.9774 ------------------------------------------------------------------------------ wrapping first mol.: -35.84401 0.00000 0.00000 wrapping first mol.: -35.84401 0.00000 0.00000 NSTEP = 1065000 TIME(PS) = 4130.000 TEMP(K) = 304.42 PRESS = 119.2 Etot = -11404.6549 EKtot = 2743.9976 EPtot = -14148.6524 BOND = 2.9962 ANGLE = 14.0381 DIHED = 17.4245 1-4 NB = 14.6152 1-4 EEL = 16.7166 VDWAALS = 2112.5042 EELEC = -16326.9470 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.7046 VIRIAL = 1200.1403 VOLUME = 46051.8895 Density = 0.9806 ------------------------------------------------------------------------------ wrapping first mol.: -35.79570 0.00000 0.00000 wrapping first mol.: -35.79570 0.00000 0.00000 NSTEP = 1066000 TIME(PS) = 4132.000 TEMP(K) = 293.90 PRESS = -234.0 Etot = -11712.0707 EKtot = 2649.2288 EPtot = -14361.2994 BOND = 7.2829 ANGLE = 18.6891 DIHED = 17.7111 1-4 NB = 11.5951 1-4 EEL = 15.8747 VDWAALS = 2128.4506 EELEC = -16560.9029 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1304.5257 VIRIAL = 1536.3091 VOLUME = 45866.6453 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.82480 0.00000 0.00000 wrapping first mol.: -35.82480 0.00000 0.00000 NSTEP = 1067000 TIME(PS) = 4134.000 TEMP(K) = 302.59 PRESS = 713.1 Etot = -11487.3617 EKtot = 2727.5020 EPtot = -14214.8636 BOND = 5.8230 ANGLE = 17.1106 DIHED = 18.3446 1-4 NB = 12.1790 1-4 EEL = 15.3335 VDWAALS = 2258.4360 EELEC = -16542.0903 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1387.8047 VIRIAL = 679.8942 VOLUME = 45976.6849 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.87524 0.00000 0.00000 wrapping first mol.: -35.87524 0.00000 0.00000 NSTEP = 1068000 TIME(PS) = 4136.000 TEMP(K) = 294.89 PRESS = -130.5 Etot = -11510.2661 EKtot = 2658.1177 EPtot = -14168.3837 BOND = 6.2428 ANGLE = 15.2003 DIHED = 17.5386 1-4 NB = 9.1105 1-4 EEL = 16.3909 VDWAALS = 2085.2616 EELEC = -16318.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.8956 VIRIAL = 1453.0110 VOLUME = 46172.8962 Density = 0.9780 ------------------------------------------------------------------------------ wrapping first mol.: -35.91024 0.00000 0.00000 wrapping first mol.: -35.91024 0.00000 0.00000 NSTEP = 1069000 TIME(PS) = 4138.000 TEMP(K) = 292.70 PRESS = -144.7 Etot = -11603.0425 EKtot = 2638.3772 EPtot = -14241.4197 BOND = 5.6468 ANGLE = 15.3507 DIHED = 17.7126 1-4 NB = 11.5753 1-4 EEL = 16.3967 VDWAALS = 2123.8326 EELEC = -16431.9346 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.9695 VIRIAL = 1471.6161 VOLUME = 46308.1859 Density = 0.9752 ------------------------------------------------------------------------------ wrapping first mol.: -35.83511 0.00000 0.00000 wrapping first mol.: -35.83511 0.00000 0.00000 NSTEP = 1070000 TIME(PS) = 4140.000 TEMP(K) = 303.67 PRESS = -229.7 Etot = -11562.3976 EKtot = 2737.2141 EPtot = -14299.6117 BOND = 3.8672 ANGLE = 12.8295 DIHED = 16.9334 1-4 NB = 12.8026 1-4 EEL = 17.0025 VDWAALS = 2097.3548 EELEC = -16460.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.1348 VIRIAL = 1567.3140 VOLUME = 46018.3262 Density = 0.9813 ------------------------------------------------------------------------------ wrapping first mol.: -35.76467 0.00000 0.00000 wrapping first mol.: -35.76467 0.00000 0.00000 NSTEP = 1071000 TIME(PS) = 4142.000 TEMP(K) = 304.25 PRESS = -157.8 Etot = -11553.0571 EKtot = 2742.5024 EPtot = -14295.5595 BOND = 2.6884 ANGLE = 12.4985 DIHED = 16.9525 1-4 NB = 12.2152 1-4 EEL = 17.9067 VDWAALS = 2077.4432 EELEC = -16435.2640 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1397.5064 VIRIAL = 1553.3553 VOLUME = 45747.3120 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -35.73583 0.00000 0.00000 wrapping first mol.: -35.73583 0.00000 0.00000 NSTEP = 1072000 TIME(PS) = 4144.000 TEMP(K) = 305.76 PRESS = -258.9 Etot = -11505.4352 EKtot = 2756.0815 EPtot = -14261.5168 BOND = 5.2909 ANGLE = 16.5953 DIHED = 18.0422 1-4 NB = 11.7060 1-4 EEL = 16.2364 VDWAALS = 2057.2052 EELEC = -16386.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.8848 VIRIAL = 1613.9514 VOLUME = 45636.9439 Density = 0.9895 ------------------------------------------------------------------------------ wrapping first mol.: -35.78485 0.00000 0.00000 wrapping first mol.: -35.78485 0.00000 0.00000 NSTEP = 1073000 TIME(PS) = 4146.000 TEMP(K) = 301.69 PRESS = -21.4 Etot = -11528.6479 EKtot = 2719.3921 EPtot = -14248.0400 BOND = 7.4201 ANGLE = 13.1765 DIHED = 17.9113 1-4 NB = 13.0901 1-4 EEL = 17.5448 VDWAALS = 2112.3084 EELEC = -16429.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.3772 VIRIAL = 1342.5719 VOLUME = 45824.5499 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.78376 0.00000 0.00000 wrapping first mol.: -35.78376 0.00000 0.00000 NSTEP = 1074000 TIME(PS) = 4148.000 TEMP(K) = 307.32 PRESS = 100.8 Etot = -11467.1073 EKtot = 2770.1208 EPtot = -14237.2282 BOND = 5.1336 ANGLE = 9.0872 DIHED = 17.1889 1-4 NB = 12.2652 1-4 EEL = 17.1795 VDWAALS = 2134.1983 EELEC = -16432.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.1808 VIRIAL = 1263.5006 VOLUME = 45820.1097 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.79794 0.00000 0.00000 wrapping first mol.: -35.79794 0.00000 0.00000 NSTEP = 1075000 TIME(PS) = 4150.000 TEMP(K) = 290.92 PRESS = -96.2 Etot = -11704.8900 EKtot = 2622.2837 EPtot = -14327.1737 BOND = 5.0153 ANGLE = 22.9336 DIHED = 18.3454 1-4 NB = 10.3238 1-4 EEL = 15.2029 VDWAALS = 2126.1027 EELEC = -16525.0974 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1300.3640 VIRIAL = 1395.6984 VOLUME = 45874.9835 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.78009 0.00000 0.00000 wrapping first mol.: -35.78009 0.00000 0.00000 NSTEP = 1076000 TIME(PS) = 4152.000 TEMP(K) = 300.52 PRESS = 9.2 Etot = -11600.0148 EKtot = 2708.8923 EPtot = -14308.9072 BOND = 1.9987 ANGLE = 16.0190 DIHED = 17.8374 1-4 NB = 12.6123 1-4 EEL = 17.0212 VDWAALS = 2142.7513 EELEC = -16517.1469 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.5395 VIRIAL = 1345.4430 VOLUME = 45806.1991 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.78113 0.00000 0.00000 wrapping first mol.: -35.78113 0.00000 0.00000 NSTEP = 1077000 TIME(PS) = 4154.000 TEMP(K) = 298.65 PRESS = 219.2 Etot = -11638.6047 EKtot = 2691.9692 EPtot = -14330.5739 BOND = 2.6775 ANGLE = 9.0415 DIHED = 17.6880 1-4 NB = 11.9113 1-4 EEL = 16.7549 VDWAALS = 2183.6122 EELEC = -16572.2593 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.9892 VIRIAL = 1112.2132 VOLUME = 45809.7396 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.78719 0.00000 0.00000 wrapping first mol.: -35.78719 0.00000 0.00000 NSTEP = 1078000 TIME(PS) = 4156.000 TEMP(K) = 297.75 PRESS = -488.5 Etot = -11664.6520 EKtot = 2683.8901 EPtot = -14348.5422 BOND = 5.6087 ANGLE = 12.8487 DIHED = 18.0796 1-4 NB = 11.8703 1-4 EEL = 16.3475 VDWAALS = 2057.1353 EELEC = -16470.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.4531 VIRIAL = 1795.9096 VOLUME = 45834.4705 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.78520 0.00000 0.00000 wrapping first mol.: -35.78520 0.00000 0.00000 NSTEP = 1079000 TIME(PS) = 4158.000 TEMP(K) = 298.27 PRESS = 206.3 Etot = -11593.9190 EKtot = 2688.5720 EPtot = -14282.4910 BOND = 6.6945 ANGLE = 12.2735 DIHED = 17.6019 1-4 NB = 11.2934 1-4 EEL = 16.0597 VDWAALS = 2172.1194 EELEC = -16518.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.4471 VIRIAL = 1135.3691 VOLUME = 45825.3935 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.77295 0.00000 0.00000 wrapping first mol.: -35.77295 0.00000 0.00000 NSTEP = 1080000 TIME(PS) = 4160.000 TEMP(K) = 301.91 PRESS = -30.3 Etot = -11612.3409 EKtot = 2721.3906 EPtot = -14333.7315 BOND = 5.9693 ANGLE = 17.3251 DIHED = 19.2446 1-4 NB = 11.7900 1-4 EEL = 15.1884 VDWAALS = 2136.1781 EELEC = -16539.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.7149 VIRIAL = 1358.6430 VOLUME = 45778.8465 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.78969 0.00000 0.00000 wrapping first mol.: -35.78969 0.00000 0.00000 NSTEP = 1081000 TIME(PS) = 4162.000 TEMP(K) = 299.53 PRESS = -197.2 Etot = -11571.3423 EKtot = 2699.9712 EPtot = -14271.3135 BOND = 5.9073 ANGLE = 14.1158 DIHED = 18.7385 1-4 NB = 12.8184 1-4 EEL = 15.8484 VDWAALS = 2078.2807 EELEC = -16417.0226 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.2250 VIRIAL = 1557.4484 VOLUME = 45843.4944 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.78001 0.00000 0.00000 wrapping first mol.: -35.78001 0.00000 0.00000 NSTEP = 1082000 TIME(PS) = 4164.000 TEMP(K) = 292.72 PRESS = -183.1 Etot = -11728.7600 EKtot = 2638.5847 EPtot = -14367.3448 BOND = 3.1728 ANGLE = 16.1403 DIHED = 18.5063 1-4 NB = 12.2561 1-4 EEL = 15.2334 VDWAALS = 2130.8402 EELEC = -16563.4939 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.8461 VIRIAL = 1503.9105 VOLUME = 45806.2725 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.76672 0.00000 0.00000 wrapping first mol.: -35.76672 0.00000 0.00000 NSTEP = 1083000 TIME(PS) = 4166.000 TEMP(K) = 301.51 PRESS = -263.7 Etot = -11579.1475 EKtot = 2717.8115 EPtot = -14296.9590 BOND = 5.2444 ANGLE = 16.5491 DIHED = 18.9381 1-4 NB = 11.0060 1-4 EEL = 17.7064 VDWAALS = 2072.7843 EELEC = -16439.1873 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.7519 VIRIAL = 1603.3038 VOLUME = 45755.4298 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.79699 0.00000 0.00000 wrapping first mol.: -35.79699 0.00000 0.00000 NSTEP = 1084000 TIME(PS) = 4168.000 TEMP(K) = 310.14 PRESS = -192.0 Etot = -11465.7563 EKtot = 2795.5483 EPtot = -14261.3046 BOND = 5.0029 ANGLE = 10.3857 DIHED = 18.7343 1-4 NB = 14.2043 1-4 EEL = 17.6904 VDWAALS = 2064.3609 EELEC = -16391.6831 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.8515 VIRIAL = 1581.0319 VOLUME = 45871.5463 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.82254 0.00000 0.00000 wrapping first mol.: -35.82254 0.00000 0.00000 NSTEP = 1085000 TIME(PS) = 4170.000 TEMP(K) = 298.24 PRESS = -41.8 Etot = -11574.5215 EKtot = 2688.2776 EPtot = -14262.7990 BOND = 10.0650 ANGLE = 16.1380 DIHED = 17.6241 1-4 NB = 8.2944 1-4 EEL = 16.6213 VDWAALS = 2080.1055 EELEC = -16411.6473 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.5117 VIRIAL = 1411.0110 VOLUME = 45969.5373 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.83583 0.00000 0.00000 wrapping first mol.: -35.83583 0.00000 0.00000 NSTEP = 1086000 TIME(PS) = 4172.000 TEMP(K) = 295.38 PRESS = -443.1 Etot = -11609.9719 EKtot = 2662.5063 EPtot = -14272.4782 BOND = 4.9303 ANGLE = 9.5279 DIHED = 17.8548 1-4 NB = 11.2701 1-4 EEL = 18.1706 VDWAALS = 2040.6398 EELEC = -16374.8717 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.0585 VIRIAL = 1751.3555 VOLUME = 46021.5419 Density = 0.9812 ------------------------------------------------------------------------------ wrapping first mol.: -35.85996 0.00000 0.00000 wrapping first mol.: -35.85996 0.00000 0.00000 NSTEP = 1087000 TIME(PS) = 4174.000 TEMP(K) = 309.97 PRESS = 277.3 Etot = -11487.0367 EKtot = 2794.0476 EPtot = -14281.0843 BOND = 4.7366 ANGLE = 12.5743 DIHED = 17.3982 1-4 NB = 12.9381 1-4 EEL = 17.0299 VDWAALS = 2176.9780 EELEC = -16522.7394 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1406.3554 VIRIAL = 1130.2356 VOLUME = 46113.0907 Density = 0.9793 ------------------------------------------------------------------------------ wrapping first mol.: -35.82235 0.00000 0.00000 wrapping first mol.: -35.82235 0.00000 0.00000 NSTEP = 1088000 TIME(PS) = 4176.000 TEMP(K) = 301.54 PRESS = 296.3 Etot = -11481.3082 EKtot = 2718.0591 EPtot = -14199.3672 BOND = 5.6315 ANGLE = 13.2754 DIHED = 17.8538 1-4 NB = 11.3639 1-4 EEL = 17.2680 VDWAALS = 2163.1017 EELEC = -16427.8616 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1395.2123 VIRIAL = 1101.1733 VOLUME = 45968.0790 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.80904 0.00000 0.00000 wrapping first mol.: -35.80904 0.00000 0.00000 NSTEP = 1089000 TIME(PS) = 4178.000 TEMP(K) = 300.73 PRESS = 36.5 Etot = -11448.8530 EKtot = 2710.7300 EPtot = -14159.5830 BOND = 10.5164 ANGLE = 14.9326 DIHED = 17.3134 1-4 NB = 9.8859 1-4 EEL = 17.4313 VDWAALS = 2072.4139 EELEC = -16302.0764 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.9281 VIRIAL = 1317.6950 VOLUME = 45917.4049 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.81546 0.00000 0.00000 wrapping first mol.: -35.81546 0.00000 0.00000 NSTEP = 1090000 TIME(PS) = 4180.000 TEMP(K) = 302.43 PRESS = 220.3 Etot = -11571.8856 EKtot = 2726.1125 EPtot = -14297.9981 BOND = 3.1769 ANGLE = 12.6108 DIHED = 17.0197 1-4 NB = 11.4778 1-4 EEL = 17.4531 VDWAALS = 2175.1672 EELEC = -16534.9037 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.0776 VIRIAL = 1148.5136 VOLUME = 45941.7308 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.81416 0.00000 0.00000 wrapping first mol.: -35.81416 0.00000 0.00000 NSTEP = 1091000 TIME(PS) = 4182.000 TEMP(K) = 293.80 PRESS = 344.1 Etot = -11707.0693 EKtot = 2648.3008 EPtot = -14355.3701 BOND = 5.1160 ANGLE = 22.0870 DIHED = 17.7707 1-4 NB = 12.1534 1-4 EEL = 17.5251 VDWAALS = 2248.8408 EELEC = -16678.8631 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.5700 VIRIAL = 983.2995 VOLUME = 45936.4929 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.86643 0.00000 0.00000 wrapping first mol.: -35.86643 0.00000 0.00000 NSTEP = 1092000 TIME(PS) = 4184.000 TEMP(K) = 302.55 PRESS = -423.6 Etot = -11598.2869 EKtot = 2727.1990 EPtot = -14325.4859 BOND = 2.5158 ANGLE = 19.8184 DIHED = 17.7722 1-4 NB = 14.3468 1-4 EEL = 18.2211 VDWAALS = 2062.0499 EELEC = -16460.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.0505 VIRIAL = 1807.0529 VOLUME = 46139.4887 Density = 0.9787 ------------------------------------------------------------------------------ wrapping first mol.: -35.83012 0.00000 0.00000 wrapping first mol.: -35.83012 0.00000 0.00000 NSTEP = 1093000 TIME(PS) = 4186.000 TEMP(K) = 296.64 PRESS = 65.2 Etot = -11533.8087 EKtot = 2673.8867 EPtot = -14207.6954 BOND = 3.4773 ANGLE = 17.4692 DIHED = 18.3276 1-4 NB = 10.7999 1-4 EEL = 16.5352 VDWAALS = 2123.5340 EELEC = -16397.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.0420 VIRIAL = 1276.2478 VOLUME = 45998.5034 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: -35.79955 0.00000 0.00000 wrapping first mol.: -35.79955 0.00000 0.00000 NSTEP = 1094000 TIME(PS) = 4188.000 TEMP(K) = 297.78 PRESS = 189.3 Etot = -11577.9223 EKtot = 2684.1538 EPtot = -14262.0762 BOND = 5.4307 ANGLE = 15.4460 DIHED = 19.5204 1-4 NB = 10.6598 1-4 EEL = 16.7368 VDWAALS = 2152.6533 EELEC = -16482.5232 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.0730 VIRIAL = 1170.5460 VOLUME = 45880.5940 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.78430 0.00000 0.00000 wrapping first mol.: -35.78430 0.00000 0.00000 NSTEP = 1095000 TIME(PS) = 4190.000 TEMP(K) = 301.30 PRESS = 127.4 Etot = -11503.6165 EKtot = 2715.8743 EPtot = -14219.4908 BOND = 9.7609 ANGLE = 19.1531 DIHED = 18.6061 1-4 NB = 10.5692 1-4 EEL = 16.6126 VDWAALS = 2126.0560 EELEC = -16420.2487 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.6168 VIRIAL = 1238.6099 VOLUME = 45822.0963 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.77617 0.00000 0.00000 wrapping first mol.: -35.77617 0.00000 0.00000 NSTEP = 1096000 TIME(PS) = 4192.000 TEMP(K) = 300.99 PRESS = 323.5 Etot = -11621.4002 EKtot = 2713.1301 EPtot = -14334.5303 BOND = 5.3482 ANGLE = 12.6301 DIHED = 19.9690 1-4 NB = 13.0296 1-4 EEL = 15.9448 VDWAALS = 2205.4549 EELEC = -16606.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.6789 VIRIAL = 1042.8307 VOLUME = 45790.4767 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.79357 0.00000 0.00000 wrapping first mol.: -35.79357 0.00000 0.00000 NSTEP = 1097000 TIME(PS) = 4194.000 TEMP(K) = 303.04 PRESS = 347.1 Etot = -11583.0221 EKtot = 2731.5803 EPtot = -14314.6024 BOND = 8.2000 ANGLE = 18.5235 DIHED = 18.9111 1-4 NB = 11.0067 1-4 EEL = 15.6970 VDWAALS = 2217.5295 EELEC = -16604.4702 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.3947 VIRIAL = 980.7698 VOLUME = 45857.2884 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.77304 0.00000 0.00000 wrapping first mol.: -35.77304 0.00000 0.00000 NSTEP = 1098000 TIME(PS) = 4196.000 TEMP(K) = 296.92 PRESS = 219.0 Etot = -11593.2251 EKtot = 2676.3779 EPtot = -14269.6030 BOND = 6.2635 ANGLE = 14.7530 DIHED = 18.8504 1-4 NB = 12.6759 1-4 EEL = 16.9499 VDWAALS = 2164.4899 EELEC = -16503.5856 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.9058 VIRIAL = 1116.4871 VOLUME = 45778.6856 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.75002 0.00000 0.00000 wrapping first mol.: -35.75002 0.00000 0.00000 NSTEP = 1099000 TIME(PS) = 4198.000 TEMP(K) = 296.43 PRESS = 304.3 Etot = -11672.8817 EKtot = 2671.9551 EPtot = -14344.8368 BOND = 5.6427 ANGLE = 11.6766 DIHED = 19.5238 1-4 NB = 12.6788 1-4 EEL = 17.2691 VDWAALS = 2210.3060 EELEC = -16621.9338 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.4650 VIRIAL = 1054.2871 VOLUME = 45690.1882 Density = 0.9883 ------------------------------------------------------------------------------ wrapping first mol.: -35.70911 0.00000 0.00000 wrapping first mol.: -35.70911 0.00000 0.00000 NSTEP = 1100000 TIME(PS) = 4200.000 TEMP(K) = 298.72 PRESS = 79.6 Etot = -11610.6507 EKtot = 2692.6404 EPtot = -14303.2911 BOND = 3.6860 ANGLE = 13.6890 DIHED = 17.1745 1-4 NB = 12.4213 1-4 EEL = 15.9814 VDWAALS = 2150.8320 EELEC = -16517.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1286.6312 VIRIAL = 1208.3886 VOLUME = 45533.9597 Density = 0.9917 ------------------------------------------------------------------------------ wrapping first mol.: -35.69359 0.00000 0.00000 wrapping first mol.: -35.69359 0.00000 0.00000 NSTEP = 1101000 TIME(PS) = 4202.000 TEMP(K) = 293.91 PRESS = 251.5 Etot = -11765.2239 EKtot = 2649.3008 EPtot = -14414.5247 BOND = 5.4794 ANGLE = 13.3998 DIHED = 17.3573 1-4 NB = 12.9353 1-4 EEL = 16.3623 VDWAALS = 2207.8657 EELEC = -16687.9246 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.4271 VIRIAL = 1077.4765 VOLUME = 45474.2997 Density = 0.9930 ------------------------------------------------------------------------------ wrapping first mol.: -35.72620 0.00000 0.00000 wrapping first mol.: -35.72620 0.00000 0.00000 NSTEP = 1102000 TIME(PS) = 4204.000 TEMP(K) = 289.61 PRESS = 57.5 Etot = -11694.7254 EKtot = 2610.5117 EPtot = -14305.2371 BOND = 8.5179 ANGLE = 15.8299 DIHED = 18.7149 1-4 NB = 10.6107 1-4 EEL = 15.9568 VDWAALS = 2158.2817 EELEC = -16533.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1263.8175 VIRIAL = 1207.1670 VOLUME = 45599.4322 Density = 0.9903 ------------------------------------------------------------------------------ wrapping first mol.: -35.79037 0.00000 0.00000 wrapping first mol.: -35.79037 0.00000 0.00000 NSTEP = 1103000 TIME(PS) = 4206.000 TEMP(K) = 299.53 PRESS = 255.0 Etot = -11496.1902 EKtot = 2699.9026 EPtot = -14196.0928 BOND = 1.6541 ANGLE = 19.7743 DIHED = 17.7705 1-4 NB = 14.1342 1-4 EEL = 16.7817 VDWAALS = 2135.1827 EELEC = -16401.3903 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.3831 VIRIAL = 1077.9594 VOLUME = 45845.1937 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.78522 0.00000 0.00000 wrapping first mol.: -35.78522 0.00000 0.00000 NSTEP = 1104000 TIME(PS) = 4208.000 TEMP(K) = 302.13 PRESS = -169.3 Etot = -11632.3913 EKtot = 2723.3511 EPtot = -14355.7423 BOND = 8.0475 ANGLE = 16.2888 DIHED = 18.2587 1-4 NB = 10.5160 1-4 EEL = 17.0943 VDWAALS = 2113.9581 EELEC = -16539.9057 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.1202 VIRIAL = 1494.6443 VOLUME = 45826.2577 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.77486 0.00000 0.00000 wrapping first mol.: -35.77486 0.00000 0.00000 NSTEP = 1105000 TIME(PS) = 4210.000 TEMP(K) = 305.77 PRESS = 415.0 Etot = -11331.9025 EKtot = 2756.1943 EPtot = -14088.0968 BOND = 9.3797 ANGLE = 16.6226 DIHED = 18.2012 1-4 NB = 11.4879 1-4 EEL = 17.7298 VDWAALS = 2107.9148 EELEC = -16269.4327 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1391.2949 VIRIAL = 981.0320 VOLUME = 45785.2697 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.76896 0.00000 0.00000 wrapping first mol.: -35.76896 0.00000 0.00000 NSTEP = 1106000 TIME(PS) = 4212.000 TEMP(K) = 301.24 PRESS = -170.0 Etot = -11566.3299 EKtot = 2715.3103 EPtot = -14281.6402 BOND = 5.6425 ANGLE = 10.9351 DIHED = 17.5377 1-4 NB = 10.3324 1-4 EEL = 17.7089 VDWAALS = 2082.3276 EELEC = -16426.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.5491 VIRIAL = 1483.4936 VOLUME = 45763.8345 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.77974 0.00000 0.00000 wrapping first mol.: -35.77974 0.00000 0.00000 NSTEP = 1107000 TIME(PS) = 4214.000 TEMP(K) = 301.63 PRESS = -235.9 Etot = -11609.8354 EKtot = 2718.8640 EPtot = -14328.6994 BOND = 4.9237 ANGLE = 11.4177 DIHED = 17.9796 1-4 NB = 11.9873 1-4 EEL = 16.5465 VDWAALS = 2117.5126 EELEC = -16509.0669 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1287.4494 VIRIAL = 1520.7290 VOLUME = 45805.3485 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.83261 0.00000 0.00000 wrapping first mol.: -35.83261 0.00000 0.00000 NSTEP = 1108000 TIME(PS) = 4216.000 TEMP(K) = 300.49 PRESS = 225.1 Etot = -11538.7937 EKtot = 2708.5874 EPtot = -14247.3811 BOND = 5.2285 ANGLE = 11.1846 DIHED = 17.6075 1-4 NB = 11.4079 1-4 EEL = 17.7185 VDWAALS = 2164.4437 EELEC = -16474.9719 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.7373 VIRIAL = 1101.0903 VOLUME = 46007.7592 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.81861 0.00000 0.00000 wrapping first mol.: -35.81861 0.00000 0.00000 NSTEP = 1109000 TIME(PS) = 4218.000 TEMP(K) = 303.18 PRESS = 31.8 Etot = -11602.8965 EKtot = 2732.8477 EPtot = -14335.7442 BOND = 5.5872 ANGLE = 15.9203 DIHED = 17.6734 1-4 NB = 12.3564 1-4 EEL = 16.8252 VDWAALS = 2163.9560 EELEC = -16568.0625 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.1823 VIRIAL = 1343.5898 VOLUME = 45954.2543 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.79076 0.00000 0.00000 wrapping first mol.: -35.79076 0.00000 0.00000 NSTEP = 1110000 TIME(PS) = 4220.000 TEMP(K) = 300.63 PRESS = 294.3 Etot = -11563.8392 EKtot = 2709.8794 EPtot = -14273.7186 BOND = 5.5661 ANGLE = 16.7473 DIHED = 17.6315 1-4 NB = 12.3000 1-4 EEL = 18.3557 VDWAALS = 2164.4753 EELEC = -16508.7945 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.2051 VIRIAL = 1065.9253 VOLUME = 45846.5792 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.82171 0.00000 0.00000 wrapping first mol.: -35.82171 0.00000 0.00000 NSTEP = 1111000 TIME(PS) = 4222.000 TEMP(K) = 304.94 PRESS = -231.2 Etot = -11569.8980 EKtot = 2748.6960 EPtot = -14318.5940 BOND = 4.6416 ANGLE = 18.1705 DIHED = 17.3812 1-4 NB = 10.6512 1-4 EEL = 15.4272 VDWAALS = 2105.1467 EELEC = -16490.0124 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.2933 VIRIAL = 1604.7470 VOLUME = 45966.7197 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.80147 0.00000 0.00000 wrapping first mol.: -35.80147 0.00000 0.00000 NSTEP = 1112000 TIME(PS) = 4224.000 TEMP(K) = 297.24 PRESS = -51.7 Etot = -11534.6028 EKtot = 2679.3137 EPtot = -14213.9165 BOND = 8.1745 ANGLE = 21.7339 DIHED = 18.4577 1-4 NB = 11.6469 1-4 EEL = 17.8594 VDWAALS = 2075.3812 EELEC = -16367.1701 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.3628 VIRIAL = 1386.6213 VOLUME = 45888.4902 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -35.82948 0.00000 0.00000 wrapping first mol.: -35.82948 0.00000 0.00000 NSTEP = 1113000 TIME(PS) = 4226.000 TEMP(K) = 300.29 PRESS = 116.6 Etot = -11603.6888 EKtot = 2706.7813 EPtot = -14310.4701 BOND = 5.6594 ANGLE = 16.9143 DIHED = 17.9214 1-4 NB = 11.3970 1-4 EEL = 16.8085 VDWAALS = 2177.8580 EELEC = -16557.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.9208 VIRIAL = 1244.1195 VOLUME = 45995.9338 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.79457 0.00000 0.00000 wrapping first mol.: -35.79457 0.00000 0.00000 NSTEP = 1114000 TIME(PS) = 4228.000 TEMP(K) = 295.52 PRESS = -450.7 Etot = -11678.6725 EKtot = 2663.8088 EPtot = -14342.4814 BOND = 7.3751 ANGLE = 17.5136 DIHED = 18.3696 1-4 NB = 10.3163 1-4 EEL = 16.6498 VDWAALS = 2063.4014 EELEC = -16476.1070 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.1983 VIRIAL = 1783.4801 VOLUME = 45862.7765 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.75779 0.00000 0.00000 wrapping first mol.: -35.75779 0.00000 0.00000 NSTEP = 1115000 TIME(PS) = 4230.000 TEMP(K) = 303.09 PRESS = 210.6 Etot = -11572.0269 EKtot = 2732.0122 EPtot = -14304.0391 BOND = 12.2439 ANGLE = 18.9198 DIHED = 17.7684 1-4 NB = 10.0024 1-4 EEL = 16.7403 VDWAALS = 2172.9274 EELEC = -16552.6413 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.7841 VIRIAL = 1131.9135 VOLUME = 45720.1809 Density = 0.9877 ------------------------------------------------------------------------------ wrapping first mol.: -35.80663 0.00000 0.00000 wrapping first mol.: -35.80663 0.00000 0.00000 NSTEP = 1116000 TIME(PS) = 4232.000 TEMP(K) = 303.25 PRESS = 410.7 Etot = -11472.2504 EKtot = 2733.4832 EPtot = -14205.7336 BOND = 4.6450 ANGLE = 15.5336 DIHED = 17.7082 1-4 NB = 12.2722 1-4 EEL = 17.9552 VDWAALS = 2171.2619 EELEC = -16445.1097 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.5736 VIRIAL = 970.5189 VOLUME = 45907.3673 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.85512 0.00000 0.00000 wrapping first mol.: -35.85512 0.00000 0.00000 NSTEP = 1117000 TIME(PS) = 4234.000 TEMP(K) = 305.75 PRESS = 81.3 Etot = -11565.5695 EKtot = 2755.9790 EPtot = -14321.5485 BOND = 6.2316 ANGLE = 15.0607 DIHED = 16.5877 1-4 NB = 10.6980 1-4 EEL = 18.5049 VDWAALS = 2175.8092 EELEC = -16564.4406 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.5946 VIRIAL = 1302.6853 VOLUME = 46094.8142 Density = 0.9797 ------------------------------------------------------------------------------ wrapping first mol.: -35.81224 0.00000 0.00000 wrapping first mol.: -35.81224 0.00000 0.00000 NSTEP = 1118000 TIME(PS) = 4236.000 TEMP(K) = 305.52 PRESS = 129.6 Etot = -11569.7827 EKtot = 2753.9436 EPtot = -14323.7263 BOND = 6.8969 ANGLE = 15.7992 DIHED = 18.1755 1-4 NB = 10.6921 1-4 EEL = 17.5280 VDWAALS = 2178.2309 EELEC = -16571.0489 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.8124 VIRIAL = 1204.3104 VOLUME = 45929.5401 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.79894 0.00000 0.00000 wrapping first mol.: -35.79894 0.00000 0.00000 NSTEP = 1119000 TIME(PS) = 4238.000 TEMP(K) = 301.30 PRESS = -60.7 Etot = -11574.6679 EKtot = 2715.8755 EPtot = -14290.5434 BOND = 4.9875 ANGLE = 14.3075 DIHED = 16.8190 1-4 NB = 9.6297 1-4 EEL = 19.0686 VDWAALS = 2114.7665 EELEC = -16470.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.7743 VIRIAL = 1430.9264 VOLUME = 45878.7462 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.76487 0.00000 0.00000 wrapping first mol.: -35.76487 0.00000 0.00000 NSTEP = 1120000 TIME(PS) = 4240.000 TEMP(K) = 303.10 PRESS = -212.0 Etot = -11495.5952 EKtot = 2732.0781 EPtot = -14227.6734 BOND = 4.8326 ANGLE = 14.0389 DIHED = 18.0813 1-4 NB = 12.8737 1-4 EEL = 17.1736 VDWAALS = 2046.5734 EELEC = -16341.2469 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.7703 VIRIAL = 1577.1878 VOLUME = 45748.2045 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -35.76943 0.00000 0.00000 wrapping first mol.: -35.76943 0.00000 0.00000 NSTEP = 1121000 TIME(PS) = 4242.000 TEMP(K) = 292.01 PRESS = -256.9 Etot = -11696.6311 EKtot = 2632.1235 EPtot = -14328.7546 BOND = 6.7400 ANGLE = 15.8151 DIHED = 18.3196 1-4 NB = 15.2620 1-4 EEL = 16.1121 VDWAALS = 2100.3659 EELEC = -16501.3692 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.1748 VIRIAL = 1563.0125 VOLUME = 45765.8035 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.74472 0.00000 0.00000 wrapping first mol.: -35.74472 0.00000 0.00000 NSTEP = 1122000 TIME(PS) = 4244.000 TEMP(K) = 302.01 PRESS = 52.8 Etot = -11575.5377 EKtot = 2722.2947 EPtot = -14297.8324 BOND = 2.9417 ANGLE = 20.6567 DIHED = 17.7775 1-4 NB = 11.3721 1-4 EEL = 17.8283 VDWAALS = 2117.6622 EELEC = -16486.0709 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.5176 VIRIAL = 1281.4374 VOLUME = 45670.3815 Density = 0.9888 ------------------------------------------------------------------------------ wrapping first mol.: -35.72462 0.00000 0.00000 wrapping first mol.: -35.72462 0.00000 0.00000 NSTEP = 1123000 TIME(PS) = 4246.000 TEMP(K) = 298.52 PRESS = 362.0 Etot = -11664.0335 EKtot = 2690.8035 EPtot = -14354.8370 BOND = 4.9953 ANGLE = 14.7564 DIHED = 17.3338 1-4 NB = 11.8947 1-4 EEL = 18.5625 VDWAALS = 2203.8793 EELEC = -16626.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.6638 VIRIAL = 973.3300 VOLUME = 45592.7624 Density = 0.9905 ------------------------------------------------------------------------------ wrapping first mol.: -35.75601 0.00000 0.00000 wrapping first mol.: -35.75601 0.00000 0.00000 NSTEP = 1124000 TIME(PS) = 4248.000 TEMP(K) = 301.29 PRESS = 230.1 Etot = -11534.4681 EKtot = 2715.8291 EPtot = -14250.2972 BOND = 5.8978 ANGLE = 11.2500 DIHED = 18.1122 1-4 NB = 10.0149 1-4 EEL = 17.3115 VDWAALS = 2142.8434 EELEC = -16455.7270 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.5924 VIRIAL = 1123.4768 VOLUME = 45713.3316 Density = 0.9878 ------------------------------------------------------------------------------ wrapping first mol.: -35.72129 0.00000 0.00000 wrapping first mol.: -35.72129 0.00000 0.00000 NSTEP = 1125000 TIME(PS) = 4250.000 TEMP(K) = 294.94 PRESS = -394.0 Etot = -11583.6234 EKtot = 2658.5317 EPtot = -14242.1551 BOND = 3.5742 ANGLE = 14.1791 DIHED = 19.0755 1-4 NB = 12.8739 1-4 EEL = 15.7488 VDWAALS = 2023.4336 EELEC = -16331.0403 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.9467 VIRIAL = 1698.7374 VOLUME = 45581.5514 Density = 0.9907 ------------------------------------------------------------------------------ wrapping first mol.: -35.74942 0.00000 0.00000 wrapping first mol.: -35.74942 0.00000 0.00000 NSTEP = 1126000 TIME(PS) = 4252.000 TEMP(K) = 304.45 PRESS = 119.7 Etot = -11561.9401 EKtot = 2744.2551 EPtot = -14306.1953 BOND = 3.4155 ANGLE = 9.0399 DIHED = 17.7693 1-4 NB = 11.7446 1-4 EEL = 16.7713 VDWAALS = 2134.4424 EELEC = -16499.3783 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1408.2870 VIRIAL = 1290.2272 VOLUME = 45688.2738 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.77717 0.00000 0.00000 wrapping first mol.: -35.77717 0.00000 0.00000 NSTEP = 1127000 TIME(PS) = 4254.000 TEMP(K) = 299.23 PRESS = 241.0 Etot = -11539.8368 EKtot = 2697.2131 EPtot = -14237.0500 BOND = 3.6144 ANGLE = 11.1418 DIHED = 18.1508 1-4 NB = 13.0316 1-4 EEL = 16.9767 VDWAALS = 2151.4362 EELEC = -16451.4015 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.8400 VIRIAL = 1147.5192 VOLUME = 45794.4910 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.84148 0.00000 0.00000 wrapping first mol.: -35.84148 0.00000 0.00000 NSTEP = 1128000 TIME(PS) = 4256.000 TEMP(K) = 299.74 PRESS = -117.1 Etot = -11722.3509 EKtot = 2701.7861 EPtot = -14424.1371 BOND = 0.9764 ANGLE = 19.2967 DIHED = 18.3451 1-4 NB = 12.6372 1-4 EEL = 16.3391 VDWAALS = 2162.1700 EELEC = -16653.9015 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.6664 VIRIAL = 1448.0286 VOLUME = 46042.6090 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: -35.82613 0.00000 0.00000 wrapping first mol.: -35.82613 0.00000 0.00000 NSTEP = 1129000 TIME(PS) = 4258.000 TEMP(K) = 299.23 PRESS = -62.6 Etot = -11652.1633 EKtot = 2697.1870 EPtot = -14349.3503 BOND = 4.5202 ANGLE = 14.2614 DIHED = 17.2882 1-4 NB = 10.7974 1-4 EEL = 17.8851 VDWAALS = 2147.6809 EELEC = -16561.7837 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.8231 VIRIAL = 1447.9544 VOLUME = 45983.3972 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.79689 0.00000 0.00000 wrapping first mol.: -35.79689 0.00000 0.00000 NSTEP = 1130000 TIME(PS) = 4260.000 TEMP(K) = 298.88 PRESS = -78.7 Etot = -11564.6239 EKtot = 2694.0989 EPtot = -14258.7227 BOND = 4.3523 ANGLE = 15.5937 DIHED = 17.1219 1-4 NB = 11.1687 1-4 EEL = 17.4203 VDWAALS = 2095.2110 EELEC = -16419.5906 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.5903 VIRIAL = 1406.5286 VOLUME = 45870.9366 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.78196 0.00000 0.00000 wrapping first mol.: -35.78196 0.00000 0.00000 NSTEP = 1131000 TIME(PS) = 4262.000 TEMP(K) = 306.64 PRESS = 10.5 Etot = -11560.6025 EKtot = 2764.0669 EPtot = -14324.6694 BOND = 6.2076 ANGLE = 11.8659 DIHED = 17.9802 1-4 NB = 10.6526 1-4 EEL = 17.0623 VDWAALS = 2132.5368 EELEC = -16520.9748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.3896 VIRIAL = 1372.9795 VOLUME = 45813.3527 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.78206 0.00000 0.00000 wrapping first mol.: -35.78206 0.00000 0.00000 NSTEP = 1132000 TIME(PS) = 4264.000 TEMP(K) = 297.59 PRESS = -128.6 Etot = -11562.1366 EKtot = 2682.4541 EPtot = -14244.5907 BOND = 4.1909 ANGLE = 18.9332 DIHED = 18.5127 1-4 NB = 11.2796 1-4 EEL = 16.1499 VDWAALS = 2091.1029 EELEC = -16404.7599 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.5156 VIRIAL = 1443.7266 VOLUME = 45814.0289 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.83485 0.00000 0.00000 wrapping first mol.: -35.83485 0.00000 0.00000 NSTEP = 1133000 TIME(PS) = 4266.000 TEMP(K) = 302.02 PRESS = 82.3 Etot = -11549.8603 EKtot = 2722.3840 EPtot = -14272.2444 BOND = 7.9066 ANGLE = 14.1918 DIHED = 17.4119 1-4 NB = 10.0766 1-4 EEL = 16.2901 VDWAALS = 2151.3420 EELEC = -16489.4634 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.5066 VIRIAL = 1297.7179 VOLUME = 46016.6694 Density = 0.9813 ------------------------------------------------------------------------------ wrapping first mol.: -35.83916 0.00000 0.00000 wrapping first mol.: -35.83916 0.00000 0.00000 NSTEP = 1134000 TIME(PS) = 4268.000 TEMP(K) = 297.40 PRESS = 241.7 Etot = -11666.4379 EKtot = 2680.7061 EPtot = -14347.1439 BOND = 4.0633 ANGLE = 17.5453 DIHED = 17.3022 1-4 NB = 10.8830 1-4 EEL = 17.1926 VDWAALS = 2192.3163 EELEC = -16606.4467 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.8865 VIRIAL = 1135.6278 VOLUME = 46032.9593 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: -35.80092 0.00000 0.00000 wrapping first mol.: -35.80092 0.00000 0.00000 NSTEP = 1135000 TIME(PS) = 4270.000 TEMP(K) = 306.19 PRESS = -86.4 Etot = -11431.9246 EKtot = 2759.9216 EPtot = -14191.8462 BOND = 3.5030 ANGLE = 15.3320 DIHED = 17.9631 1-4 NB = 10.8849 1-4 EEL = 16.8596 VDWAALS = 2072.9720 EELEC = -16329.3608 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.9283 VIRIAL = 1443.5103 VOLUME = 45886.4183 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -35.81110 0.00000 0.00000 wrapping first mol.: -35.81110 0.00000 0.00000 NSTEP = 1136000 TIME(PS) = 4272.000 TEMP(K) = 300.78 PRESS = -74.1 Etot = -11533.6226 EKtot = 2711.1885 EPtot = -14244.8111 BOND = 6.9384 ANGLE = 16.9413 DIHED = 18.6133 1-4 NB = 11.9685 1-4 EEL = 16.9008 VDWAALS = 2095.4311 EELEC = -16411.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.7436 VIRIAL = 1440.2123 VOLUME = 45925.5611 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.80708 0.00000 0.00000 wrapping first mol.: -35.80708 0.00000 0.00000 NSTEP = 1137000 TIME(PS) = 4274.000 TEMP(K) = 294.70 PRESS = -113.5 Etot = -11573.7205 EKtot = 2656.4326 EPtot = -14230.1531 BOND = 9.8398 ANGLE = 8.0628 DIHED = 17.3019 1-4 NB = 11.7668 1-4 EEL = 17.4598 VDWAALS = 2097.4002 EELEC = -16391.9845 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.2048 VIRIAL = 1436.7612 VOLUME = 45910.1789 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.73755 0.00000 0.00000 wrapping first mol.: -35.73755 0.00000 0.00000 NSTEP = 1138000 TIME(PS) = 4276.000 TEMP(K) = 303.33 PRESS = -192.6 Etot = -11651.9747 EKtot = 2734.1841 EPtot = -14386.1588 BOND = 4.6357 ANGLE = 15.3826 DIHED = 18.4335 1-4 NB = 12.2824 1-4 EEL = 17.2312 VDWAALS = 2087.6810 EELEC = -16541.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1431.9589 VIRIAL = 1621.8084 VOLUME = 45643.4012 Density = 0.9894 ------------------------------------------------------------------------------ wrapping first mol.: -35.74841 0.00000 0.00000 wrapping first mol.: -35.74841 0.00000 0.00000 NSTEP = 1139000 TIME(PS) = 4278.000 TEMP(K) = 287.72 PRESS = -120.4 Etot = -11768.7937 EKtot = 2593.4634 EPtot = -14362.2571 BOND = 4.3822 ANGLE = 15.2332 DIHED = 17.0110 1-4 NB = 11.8667 1-4 EEL = 16.8345 VDWAALS = 2138.6528 EELEC = -16566.2375 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1277.7894 VIRIAL = 1396.5775 VOLUME = 45684.8797 Density = 0.9885 ------------------------------------------------------------------------------ wrapping first mol.: -35.78518 0.00000 0.00000 wrapping first mol.: -35.78518 0.00000 0.00000 NSTEP = 1140000 TIME(PS) = 4280.000 TEMP(K) = 308.09 PRESS = 49.0 Etot = -11510.6473 EKtot = 2777.1233 EPtot = -14287.7706 BOND = 7.5826 ANGLE = 16.9728 DIHED = 18.3538 1-4 NB = 11.8626 1-4 EEL = 16.4161 VDWAALS = 2146.5080 EELEC = -16505.4663 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.9053 VIRIAL = 1273.4347 VOLUME = 45825.6687 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.78896 0.00000 0.00000 wrapping first mol.: -35.78896 0.00000 0.00000 NSTEP = 1141000 TIME(PS) = 4282.000 TEMP(K) = 302.05 PRESS = 65.3 Etot = -11589.1006 EKtot = 2722.6128 EPtot = -14311.7134 BOND = 3.8697 ANGLE = 13.8217 DIHED = 18.9338 1-4 NB = 11.2779 1-4 EEL = 15.7702 VDWAALS = 2133.3852 EELEC = -16508.7719 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.6447 VIRIAL = 1291.9802 VOLUME = 45840.1331 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.81518 0.00000 0.00000 wrapping first mol.: -35.81518 0.00000 0.00000 NSTEP = 1142000 TIME(PS) = 4284.000 TEMP(K) = 307.54 PRESS = 514.3 Etot = -11465.3354 EKtot = 2772.1199 EPtot = -14237.4552 BOND = 6.9098 ANGLE = 14.1085 DIHED = 17.2645 1-4 NB = 10.6328 1-4 EEL = 18.2875 VDWAALS = 2198.3584 EELEC = -16503.0168 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1416.5050 VIRIAL = 906.3424 VOLUME = 45940.0423 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.80820 0.00000 0.00000 wrapping first mol.: -35.80820 0.00000 0.00000 NSTEP = 1143000 TIME(PS) = 4286.000 TEMP(K) = 298.31 PRESS = 703.8 Etot = -11435.9850 EKtot = 2688.9346 EPtot = -14124.9196 BOND = 10.6141 ANGLE = 17.5356 DIHED = 18.1574 1-4 NB = 8.9587 1-4 EEL = 16.9454 VDWAALS = 2214.6772 EELEC = -16411.8080 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.0999 VIRIAL = 631.3868 VOLUME = 45912.8074 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.74883 0.00000 0.00000 wrapping first mol.: -35.74883 0.00000 0.00000 NSTEP = 1144000 TIME(PS) = 4288.000 TEMP(K) = 296.03 PRESS = 146.4 Etot = -11583.5066 EKtot = 2668.3574 EPtot = -14251.8640 BOND = 3.1335 ANGLE = 20.4296 DIHED = 17.5751 1-4 NB = 12.2286 1-4 EEL = 16.9289 VDWAALS = 2129.3214 EELEC = -16451.4812 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.5379 VIRIAL = 1192.1062 VOLUME = 45685.9659 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.77383 0.00000 0.00000 wrapping first mol.: -35.77383 0.00000 0.00000 NSTEP = 1145000 TIME(PS) = 4290.000 TEMP(K) = 299.37 PRESS = 219.7 Etot = -11592.4747 EKtot = 2698.4851 EPtot = -14290.9598 BOND = 1.2024 ANGLE = 12.8037 DIHED = 19.0052 1-4 NB = 12.9228 1-4 EEL = 17.0633 VDWAALS = 2172.7467 EELEC = -16526.7039 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.4138 VIRIAL = 1102.2849 VOLUME = 45781.7309 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.77856 0.00000 0.00000 wrapping first mol.: -35.77856 0.00000 0.00000 NSTEP = 1146000 TIME(PS) = 4292.000 TEMP(K) = 306.64 PRESS = 47.2 Etot = -11535.1528 EKtot = 2764.0547 EPtot = -14299.2075 BOND = 5.7480 ANGLE = 12.6819 DIHED = 18.6603 1-4 NB = 11.1867 1-4 EEL = 16.5790 VDWAALS = 2131.2918 EELEC = -16495.3552 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1384.4761 VIRIAL = 1337.7536 VOLUME = 45800.2453 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.71610 0.00000 0.00000 wrapping first mol.: -35.71610 0.00000 0.00000 NSTEP = 1147000 TIME(PS) = 4294.000 TEMP(K) = 303.82 PRESS = 482.7 Etot = -11523.6597 EKtot = 2738.5688 EPtot = -14262.2285 BOND = 5.4075 ANGLE = 15.9299 DIHED = 17.7597 1-4 NB = 12.0930 1-4 EEL = 15.9155 VDWAALS = 2180.6130 EELEC = -16509.9471 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1389.6910 VIRIAL = 914.8131 VOLUME = 45559.8851 Density = 0.9912 ------------------------------------------------------------------------------ wrapping first mol.: -35.76415 0.00000 0.00000 wrapping first mol.: -35.76415 0.00000 0.00000 NSTEP = 1148000 TIME(PS) = 4296.000 TEMP(K) = 295.52 PRESS = -7.7 Etot = -11647.6863 EKtot = 2663.7620 EPtot = -14311.4483 BOND = 6.3744 ANGLE = 17.4667 DIHED = 17.9710 1-4 NB = 12.2125 1-4 EEL = 16.1239 VDWAALS = 2134.7804 EELEC = -16516.3773 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.1025 VIRIAL = 1336.7260 VOLUME = 45745.0150 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: -35.78595 0.00000 0.00000 wrapping first mol.: -35.78595 0.00000 0.00000 NSTEP = 1149000 TIME(PS) = 4298.000 TEMP(K) = 293.59 PRESS = -56.5 Etot = -11611.8684 EKtot = 2646.3735 EPtot = -14258.2420 BOND = 4.7201 ANGLE = 20.7667 DIHED = 17.8449 1-4 NB = 12.7366 1-4 EEL = 17.5109 VDWAALS = 2106.3576 EELEC = -16438.1789 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.8991 VIRIAL = 1364.8348 VOLUME = 45828.8150 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.77440 0.00000 0.00000 wrapping first mol.: -35.77440 0.00000 0.00000 NSTEP = 1150000 TIME(PS) = 4300.000 TEMP(K) = 307.67 PRESS = -256.3 Etot = -11529.8877 EKtot = 2773.3325 EPtot = -14303.2202 BOND = 6.6741 ANGLE = 19.6467 DIHED = 18.3809 1-4 NB = 12.1081 1-4 EEL = 17.0653 VDWAALS = 2069.9373 EELEC = -16447.0326 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1413.8935 VIRIAL = 1667.2853 VOLUME = 45784.8757 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.81580 0.00000 0.00000 wrapping first mol.: -35.81580 0.00000 0.00000 NSTEP = 1151000 TIME(PS) = 4302.000 TEMP(K) = 299.01 PRESS = -315.6 Etot = -11548.5462 EKtot = 2695.2058 EPtot = -14243.7520 BOND = 4.2839 ANGLE = 13.2699 DIHED = 16.8481 1-4 NB = 11.4301 1-4 EEL = 16.1673 VDWAALS = 2047.7953 EELEC = -16353.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.2589 VIRIAL = 1646.3464 VOLUME = 45944.1393 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.82429 0.00000 0.00000 wrapping first mol.: -35.82429 0.00000 0.00000 NSTEP = 1152000 TIME(PS) = 4304.000 TEMP(K) = 300.48 PRESS = -87.7 Etot = -11560.1328 EKtot = 2708.4688 EPtot = -14268.6015 BOND = 4.8742 ANGLE = 11.7252 DIHED = 17.2622 1-4 NB = 12.9421 1-4 EEL = 16.1795 VDWAALS = 2112.2666 EELEC = -16443.8514 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.6204 VIRIAL = 1396.7192 VOLUME = 45976.3529 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.83075 0.00000 0.00000 wrapping first mol.: -35.83075 0.00000 0.00000 NSTEP = 1153000 TIME(PS) = 4306.000 TEMP(K) = 309.76 PRESS = 94.3 Etot = -11435.6620 EKtot = 2792.1907 EPtot = -14227.8527 BOND = 6.6910 ANGLE = 14.9053 DIHED = 18.4898 1-4 NB = 10.7917 1-4 EEL = 17.3711 VDWAALS = 2118.2815 EELEC = -16414.3831 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.6819 VIRIAL = 1261.9861 VOLUME = 46000.8343 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: -35.80220 0.00000 0.00000 wrapping first mol.: -35.80220 0.00000 0.00000 NSTEP = 1154000 TIME(PS) = 4308.000 TEMP(K) = 304.76 PRESS = 19.6 Etot = -11545.8835 EKtot = 2747.0974 EPtot = -14292.9809 BOND = 4.7201 ANGLE = 11.2225 DIHED = 17.6640 1-4 NB = 11.3737 1-4 EEL = 17.8663 VDWAALS = 2121.3444 EELEC = -16477.1719 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.7873 VIRIAL = 1340.3633 VOLUME = 45891.1150 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.78691 0.00000 0.00000 wrapping first mol.: -35.78691 0.00000 0.00000 NSTEP = 1155000 TIME(PS) = 4310.000 TEMP(K) = 294.77 PRESS = 92.6 Etot = -11624.7399 EKtot = 2656.9885 EPtot = -14281.7284 BOND = 3.3718 ANGLE = 13.7649 DIHED = 17.8905 1-4 NB = 11.5002 1-4 EEL = 15.4363 VDWAALS = 2155.0635 EELEC = -16498.7558 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.2844 VIRIAL = 1230.6054 VOLUME = 45832.2039 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.74312 0.00000 0.00000 wrapping first mol.: -35.74312 0.00000 0.00000 NSTEP = 1156000 TIME(PS) = 4312.000 TEMP(K) = 306.34 PRESS = -45.4 Etot = -11621.3432 EKtot = 2761.2908 EPtot = -14382.6340 BOND = 5.9853 ANGLE = 15.3683 DIHED = 18.0709 1-4 NB = 12.6026 1-4 EEL = 15.7009 VDWAALS = 2139.6700 EELEC = -16590.0319 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.6760 VIRIAL = 1412.4190 VOLUME = 45664.4440 Density = 0.9889 ------------------------------------------------------------------------------ wrapping first mol.: -35.78999 0.00000 0.00000 wrapping first mol.: -35.78999 0.00000 0.00000 NSTEP = 1157000 TIME(PS) = 4314.000 TEMP(K) = 298.24 PRESS = -28.4 Etot = -11524.6758 EKtot = 2688.3035 EPtot = -14212.9793 BOND = 2.7384 ANGLE = 12.3785 DIHED = 18.0076 1-4 NB = 13.4471 1-4 EEL = 15.8282 VDWAALS = 2096.2994 EELEC = -16371.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.6958 VIRIAL = 1384.8104 VOLUME = 45844.2978 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.79451 0.00000 0.00000 wrapping first mol.: -35.79451 0.00000 0.00000 NSTEP = 1158000 TIME(PS) = 4316.000 TEMP(K) = 294.66 PRESS = -23.7 Etot = -11742.4069 EKtot = 2656.0498 EPtot = -14398.4567 BOND = 4.9101 ANGLE = 18.6564 DIHED = 18.2424 1-4 NB = 11.3497 1-4 EEL = 15.8874 VDWAALS = 2180.6138 EELEC = -16648.1165 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.2762 VIRIAL = 1367.7497 VOLUME = 45861.6573 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.83110 0.00000 0.00000 wrapping first mol.: -35.83110 0.00000 0.00000 NSTEP = 1159000 TIME(PS) = 4318.000 TEMP(K) = 312.38 PRESS = -8.7 Etot = -11464.8105 EKtot = 2815.7905 EPtot = -14280.6010 BOND = 6.4798 ANGLE = 12.3622 DIHED = 18.3556 1-4 NB = 12.9372 1-4 EEL = 17.1211 VDWAALS = 2135.1219 EELEC = -16482.9786 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.0274 VIRIAL = 1386.6227 VOLUME = 46002.4284 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.81406 0.00000 0.00000 wrapping first mol.: -35.81406 0.00000 0.00000 NSTEP = 1160000 TIME(PS) = 4320.000 TEMP(K) = 301.19 PRESS = -473.4 Etot = -11555.8917 EKtot = 2714.9309 EPtot = -14270.8226 BOND = 6.6566 ANGLE = 16.7914 DIHED = 18.1671 1-4 NB = 9.1470 1-4 EEL = 17.1363 VDWAALS = 2017.4861 EELEC = -16356.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.7177 VIRIAL = 1816.2959 VOLUME = 45937.7457 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.83083 0.00000 0.00000 wrapping first mol.: -35.83083 0.00000 0.00000 NSTEP = 1161000 TIME(PS) = 4322.000 TEMP(K) = 301.95 PRESS = 248.7 Etot = -11514.0722 EKtot = 2721.7424 EPtot = -14235.8146 BOND = 5.0944 ANGLE = 12.7113 DIHED = 18.1025 1-4 NB = 9.8213 1-4 EEL = 16.8841 VDWAALS = 2159.6796 EELEC = -16458.1079 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.8205 VIRIAL = 1115.7701 VOLUME = 46000.8551 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: -35.89085 0.00000 0.00000 wrapping first mol.: -35.89085 0.00000 0.00000 NSTEP = 1162000 TIME(PS) = 4324.000 TEMP(K) = 309.11 PRESS = -498.1 Etot = -11434.6062 EKtot = 2786.2581 EPtot = -14220.8642 BOND = 4.4917 ANGLE = 14.5546 DIHED = 18.2007 1-4 NB = 12.2978 1-4 EEL = 17.7853 VDWAALS = 2023.0455 EELEC = -16311.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1414.0217 VIRIAL = 1911.2177 VOLUME = 46233.9413 Density = 0.9767 ------------------------------------------------------------------------------ wrapping first mol.: -35.83155 0.00000 0.00000 wrapping first mol.: -35.83155 0.00000 0.00000 NSTEP = 1163000 TIME(PS) = 4326.000 TEMP(K) = 294.02 PRESS = -211.7 Etot = -11639.4996 EKtot = 2650.2314 EPtot = -14289.7311 BOND = 3.2028 ANGLE = 16.5524 DIHED = 17.0061 1-4 NB = 11.6878 1-4 EEL = 17.9871 VDWAALS = 2109.2640 EELEC = -16465.4312 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.4025 VIRIAL = 1518.7312 VOLUME = 46004.5464 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.88238 0.00000 0.00000 wrapping first mol.: -35.88238 0.00000 0.00000 NSTEP = 1164000 TIME(PS) = 4328.000 TEMP(K) = 305.47 PRESS = 223.2 Etot = -11547.5442 EKtot = 2753.5063 EPtot = -14301.0505 BOND = 3.2278 ANGLE = 14.0363 DIHED = 18.6199 1-4 NB = 12.3599 1-4 EEL = 17.1741 VDWAALS = 2191.7642 EELEC = -16558.2327 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1388.8731 VIRIAL = 1166.2146 VOLUME = 46199.7098 Density = 0.9774 ------------------------------------------------------------------------------ wrapping first mol.: -35.84368 0.00000 0.00000 wrapping first mol.: -35.84368 0.00000 0.00000 NSTEP = 1165000 TIME(PS) = 4330.000 TEMP(K) = 307.47 PRESS = -89.3 Etot = -11430.2046 EKtot = 2771.4729 EPtot = -14201.6775 BOND = 9.0336 ANGLE = 11.1977 DIHED = 17.2140 1-4 NB = 10.2233 1-4 EEL = 17.0455 VDWAALS = 2094.8216 EELEC = -16361.2131 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.3830 VIRIAL = 1440.1574 VOLUME = 46051.0623 Density = 0.9806 ------------------------------------------------------------------------------ wrapping first mol.: -35.73060 0.00000 0.00000 wrapping first mol.: -35.73060 0.00000 0.00000 NSTEP = 1166000 TIME(PS) = 4332.000 TEMP(K) = 292.07 PRESS = -211.6 Etot = -11572.2860 EKtot = 2632.7300 EPtot = -14205.0159 BOND = 4.6120 ANGLE = 14.1927 DIHED = 18.4546 1-4 NB = 12.5317 1-4 EEL = 15.6215 VDWAALS = 2046.8562 EELEC = -16317.2846 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.6037 VIRIAL = 1542.0332 VOLUME = 45616.8225 Density = 0.9899 ------------------------------------------------------------------------------ wrapping first mol.: -35.77019 0.00000 0.00000 wrapping first mol.: -35.77019 0.00000 0.00000 NSTEP = 1167000 TIME(PS) = 4334.000 TEMP(K) = 300.48 PRESS = 374.0 Etot = -11508.8081 EKtot = 2708.4810 EPtot = -14217.2890 BOND = 3.1818 ANGLE = 18.5629 DIHED = 18.4074 1-4 NB = 12.7416 1-4 EEL = 17.7892 VDWAALS = 2146.8510 EELEC = -16434.8229 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.3200 VIRIAL = 1006.7118 VOLUME = 45767.4205 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.77348 0.00000 0.00000 wrapping first mol.: -35.77348 0.00000 0.00000 NSTEP = 1168000 TIME(PS) = 4336.000 TEMP(K) = 308.56 PRESS = 249.3 Etot = -11520.1140 EKtot = 2781.3303 EPtot = -14301.4443 BOND = 5.6661 ANGLE = 16.2635 DIHED = 17.8208 1-4 NB = 12.8813 1-4 EEL = 16.6881 VDWAALS = 2165.5434 EELEC = -16536.3076 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.5637 VIRIAL = 1113.1485 VOLUME = 45780.2971 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.74417 0.00000 0.00000 wrapping first mol.: -35.74417 0.00000 0.00000 NSTEP = 1169000 TIME(PS) = 4338.000 TEMP(K) = 304.31 PRESS = 91.9 Etot = -11448.9761 EKtot = 2742.9788 EPtot = -14191.9548 BOND = 8.8645 ANGLE = 13.2811 DIHED = 18.2279 1-4 NB = 13.1677 1-4 EEL = 16.0489 VDWAALS = 2087.3284 EELEC = -16348.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1393.0500 VIRIAL = 1302.4597 VOLUME = 45668.1902 Density = 0.9888 ------------------------------------------------------------------------------ wrapping first mol.: -35.75689 0.00000 0.00000 wrapping first mol.: -35.75689 0.00000 0.00000 NSTEP = 1170000 TIME(PS) = 4340.000 TEMP(K) = 303.82 PRESS = -222.9 Etot = -11538.7870 EKtot = 2738.5640 EPtot = -14277.3510 BOND = 8.7208 ANGLE = 12.3361 DIHED = 18.8779 1-4 NB = 12.0018 1-4 EEL = 15.3752 VDWAALS = 2061.6543 EELEC = -16406.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.0499 VIRIAL = 1602.0416 VOLUME = 45717.6182 Density = 0.9878 ------------------------------------------------------------------------------ wrapping first mol.: -35.81220 0.00000 0.00000 wrapping first mol.: -35.81220 0.00000 0.00000 NSTEP = 1171000 TIME(PS) = 4342.000 TEMP(K) = 306.27 PRESS = 137.7 Etot = -11523.5963 EKtot = 2760.6560 EPtot = -14284.2523 BOND = 4.6612 ANGLE = 8.9762 DIHED = 17.3000 1-4 NB = 11.9041 1-4 EEL = 18.4631 VDWAALS = 2162.6197 EELEC = -16508.1766 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.5348 VIRIAL = 1227.0009 VOLUME = 45929.3451 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.83710 0.00000 0.00000 wrapping first mol.: -35.83710 0.00000 0.00000 NSTEP = 1172000 TIME(PS) = 4344.000 TEMP(K) = 304.02 PRESS = -9.1 Etot = -11618.3030 EKtot = 2740.3884 EPtot = -14358.6914 BOND = 6.7376 ANGLE = 17.5855 DIHED = 17.5513 1-4 NB = 9.4268 1-4 EEL = 18.0054 VDWAALS = 2160.6455 EELEC = -16588.6435 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.8837 VIRIAL = 1360.9385 VOLUME = 46025.5191 Density = 0.9811 ------------------------------------------------------------------------------ wrapping first mol.: -35.81148 0.00000 0.00000 wrapping first mol.: -35.81148 0.00000 0.00000 NSTEP = 1173000 TIME(PS) = 4346.000 TEMP(K) = 300.79 PRESS = 497.3 Etot = -11605.0338 EKtot = 2711.2595 EPtot = -14316.2933 BOND = 2.9410 ANGLE = 15.2848 DIHED = 17.9559 1-4 NB = 12.2537 1-4 EEL = 17.4997 VDWAALS = 2234.5496 EELEC = -16616.7781 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.0766 VIRIAL = 861.9361 VOLUME = 45925.8543 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.81578 0.00000 0.00000 wrapping first mol.: -35.81578 0.00000 0.00000 NSTEP = 1174000 TIME(PS) = 4348.000 TEMP(K) = 302.16 PRESS = -76.8 Etot = -11524.9032 EKtot = 2723.6238 EPtot = -14248.5269 BOND = 5.3262 ANGLE = 13.4347 DIHED = 19.2821 1-4 NB = 10.7930 1-4 EEL = 16.9838 VDWAALS = 2101.9995 EELEC = -16416.3463 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.7978 VIRIAL = 1426.9351 VOLUME = 45943.5780 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.76297 0.00000 0.00000 wrapping first mol.: -35.76297 0.00000 0.00000 NSTEP = 1175000 TIME(PS) = 4350.000 TEMP(K) = 310.81 PRESS = -277.5 Etot = -11489.1548 EKtot = 2801.6414 EPtot = -14290.7961 BOND = 6.0411 ANGLE = 12.5867 DIHED = 17.4347 1-4 NB = 11.9494 1-4 EEL = 16.0695 VDWAALS = 2051.9097 EELEC = -16406.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1400.5642 VIRIAL = 1674.6464 VOLUME = 45741.0525 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -35.70077 0.00000 0.00000 wrapping first mol.: -35.70077 0.00000 0.00000 NSTEP = 1176000 TIME(PS) = 4352.000 TEMP(K) = 293.57 PRESS = -32.7 Etot = -11617.4310 EKtot = 2646.2000 EPtot = -14263.6309 BOND = 6.6529 ANGLE = 15.6214 DIHED = 18.1034 1-4 NB = 13.0395 1-4 EEL = 17.7467 VDWAALS = 2075.9599 EELEC = -16410.7548 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.8458 VIRIAL = 1398.9317 VOLUME = 45502.3044 Density = 0.9924 ------------------------------------------------------------------------------ wrapping first mol.: -35.71970 0.00000 0.00000 wrapping first mol.: -35.71970 0.00000 0.00000 NSTEP = 1177000 TIME(PS) = 4354.000 TEMP(K) = 292.58 PRESS = 158.8 Etot = -11613.4113 EKtot = 2637.2695 EPtot = -14250.6809 BOND = 3.1734 ANGLE = 17.5259 DIHED = 18.2079 1-4 NB = 10.9075 1-4 EEL = 17.1542 VDWAALS = 2112.7140 EELEC = -16430.3637 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.9485 VIRIAL = 1164.7344 VOLUME = 45574.3470 Density = 0.9909 ------------------------------------------------------------------------------ wrapping first mol.: -35.76887 0.00000 0.00000 wrapping first mol.: -35.76887 0.00000 0.00000 NSTEP = 1178000 TIME(PS) = 4356.000 TEMP(K) = 298.74 PRESS = -100.1 Etot = -11525.7273 EKtot = 2692.7820 EPtot = -14218.5093 BOND = 2.3853 ANGLE = 13.9355 DIHED = 18.4417 1-4 NB = 13.4236 1-4 EEL = 17.4567 VDWAALS = 2071.5198 EELEC = -16355.6719 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.7567 VIRIAL = 1431.6260 VOLUME = 45763.3487 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.77716 0.00000 0.00000 wrapping first mol.: -35.77716 0.00000 0.00000 NSTEP = 1179000 TIME(PS) = 4358.000 TEMP(K) = 295.98 PRESS = 237.7 Etot = -11675.5375 EKtot = 2667.9636 EPtot = -14343.5011 BOND = 4.4656 ANGLE = 13.0885 DIHED = 18.3983 1-4 NB = 13.2886 1-4 EEL = 18.1345 VDWAALS = 2185.6218 EELEC = -16596.4984 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.3813 VIRIAL = 1107.3452 VOLUME = 45794.4597 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.77780 0.00000 0.00000 wrapping first mol.: -35.77780 0.00000 0.00000 NSTEP = 1180000 TIME(PS) = 4360.000 TEMP(K) = 298.12 PRESS = -587.2 Etot = -11599.0549 EKtot = 2687.1917 EPtot = -14286.2466 BOND = 6.8549 ANGLE = 19.7087 DIHED = 18.3265 1-4 NB = 11.5302 1-4 EEL = 17.6838 VDWAALS = 2002.4921 EELEC = -16362.8428 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.1662 VIRIAL = 1924.8454 VOLUME = 45798.6088 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.77057 0.00000 0.00000 wrapping first mol.: -35.77057 0.00000 0.00000 NSTEP = 1181000 TIME(PS) = 4362.000 TEMP(K) = 299.86 PRESS = 438.0 Etot = -11409.3381 EKtot = 2702.9504 EPtot = -14112.2886 BOND = 4.4521 ANGLE = 12.1295 DIHED = 16.9566 1-4 NB = 11.5505 1-4 EEL = 18.3657 VDWAALS = 2130.7146 EELEC = -16306.4575 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.6014 VIRIAL = 900.7957 VOLUME = 45768.7759 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.81693 0.00000 0.00000 wrapping first mol.: -35.81693 0.00000 0.00000 NSTEP = 1182000 TIME(PS) = 4364.000 TEMP(K) = 308.12 PRESS = -104.3 Etot = -11562.1438 EKtot = 2777.3550 EPtot = -14339.4988 BOND = 6.9501 ANGLE = 14.7768 DIHED = 16.7208 1-4 NB = 12.6672 1-4 EEL = 18.9039 VDWAALS = 2126.1667 EELEC = -16535.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.2944 VIRIAL = 1466.7260 VOLUME = 45948.0477 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -35.79285 0.00000 0.00000 wrapping first mol.: -35.79285 0.00000 0.00000 NSTEP = 1183000 TIME(PS) = 4366.000 TEMP(K) = 302.64 PRESS = 176.1 Etot = -11502.1047 EKtot = 2727.9717 EPtot = -14230.0763 BOND = 5.0351 ANGLE = 10.9361 DIHED = 17.2001 1-4 NB = 10.6712 1-4 EEL = 17.3264 VDWAALS = 2131.7335 EELEC = -16422.9789 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.0432 VIRIAL = 1201.6939 VOLUME = 45854.8745 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.74164 0.00000 0.00000 wrapping first mol.: -35.74164 0.00000 0.00000 NSTEP = 1184000 TIME(PS) = 4368.000 TEMP(K) = 296.08 PRESS = -51.5 Etot = -11596.2409 EKtot = 2668.8125 EPtot = -14265.0534 BOND = 4.5827 ANGLE = 19.1457 DIHED = 18.3013 1-4 NB = 12.3621 1-4 EEL = 17.8226 VDWAALS = 2117.7224 EELEC = -16454.9903 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.0360 VIRIAL = 1376.7951 VOLUME = 45658.7928 Density = 0.9890 ------------------------------------------------------------------------------ wrapping first mol.: -35.76906 0.00000 0.00000 wrapping first mol.: -35.76906 0.00000 0.00000 NSTEP = 1185000 TIME(PS) = 4370.000 TEMP(K) = 296.96 PRESS = 197.5 Etot = -11570.8963 EKtot = 2676.7759 EPtot = -14247.6722 BOND = 9.0201 ANGLE = 13.4681 DIHED = 18.1154 1-4 NB = 9.4978 1-4 EEL = 16.2064 VDWAALS = 2134.4829 EELEC = -16448.4630 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.2595 VIRIAL = 1108.0852 VOLUME = 45763.4624 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.76580 0.00000 0.00000 wrapping first mol.: -35.76580 0.00000 0.00000 NSTEP = 1186000 TIME(PS) = 4372.000 TEMP(K) = 298.93 PRESS = 43.6 Etot = -11562.4772 EKtot = 2694.4871 EPtot = -14256.9643 BOND = 6.6283 ANGLE = 15.6688 DIHED = 18.0018 1-4 NB = 11.7552 1-4 EEL = 15.8843 VDWAALS = 2097.6224 EELEC = -16422.5250 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.7083 VIRIAL = 1315.6263 VOLUME = 45751.2377 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: -35.75780 0.00000 0.00000 wrapping first mol.: -35.75780 0.00000 0.00000 NSTEP = 1187000 TIME(PS) = 4374.000 TEMP(K) = 298.18 PRESS = -72.8 Etot = -11611.5005 EKtot = 2687.7668 EPtot = -14299.2674 BOND = 7.2995 ANGLE = 18.5868 DIHED = 17.5105 1-4 NB = 12.4697 1-4 EEL = 16.1841 VDWAALS = 2124.5598 EELEC = -16495.8778 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.2073 VIRIAL = 1413.0675 VOLUME = 45720.8152 Density = 0.9877 ------------------------------------------------------------------------------ wrapping first mol.: -35.74371 0.00000 0.00000 wrapping first mol.: -35.74371 0.00000 0.00000 NSTEP = 1188000 TIME(PS) = 4376.000 TEMP(K) = 298.18 PRESS = 14.0 Etot = -11506.3016 EKtot = 2687.7729 EPtot = -14194.0745 BOND = 4.1747 ANGLE = 10.3099 DIHED = 19.0160 1-4 NB = 13.9411 1-4 EEL = 16.4586 VDWAALS = 2075.5550 EELEC = -16333.5297 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.3241 VIRIAL = 1297.5147 VOLUME = 45666.6117 Density = 0.9889 ------------------------------------------------------------------------------ wrapping first mol.: -35.76375 0.00000 0.00000 wrapping first mol.: -35.76375 0.00000 0.00000 NSTEP = 1189000 TIME(PS) = 4378.000 TEMP(K) = 305.05 PRESS = -214.8 Etot = -11612.0529 EKtot = 2749.6782 EPtot = -14361.7311 BOND = 7.2343 ANGLE = 15.0464 DIHED = 18.1469 1-4 NB = 8.8447 1-4 EEL = 17.1345 VDWAALS = 2095.9290 EELEC = -16524.0670 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1403.0128 VIRIAL = 1615.2125 VOLUME = 45743.8960 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: -35.80454 0.00000 0.00000 wrapping first mol.: -35.80454 0.00000 0.00000 NSTEP = 1190000 TIME(PS) = 4380.000 TEMP(K) = 304.23 PRESS = 68.3 Etot = -11540.2766 EKtot = 2742.2913 EPtot = -14282.5678 BOND = 4.7236 ANGLE = 14.3505 DIHED = 16.9298 1-4 NB = 10.0539 1-4 EEL = 17.0805 VDWAALS = 2136.7578 EELEC = -16482.4640 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.4471 VIRIAL = 1289.7295 VOLUME = 45900.0513 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.79859 0.00000 0.00000 wrapping first mol.: -35.79859 0.00000 0.00000 NSTEP = 1191000 TIME(PS) = 4382.000 TEMP(K) = 301.80 PRESS = 107.6 Etot = -11584.9955 EKtot = 2720.3672 EPtot = -14305.3627 BOND = 3.1329 ANGLE = 12.9184 DIHED = 17.0450 1-4 NB = 12.2581 1-4 EEL = 17.2328 VDWAALS = 2152.5034 EELEC = -16520.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.7085 VIRIAL = 1267.0806 VOLUME = 45877.0619 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.77948 0.00000 0.00000 wrapping first mol.: -35.77948 0.00000 0.00000 NSTEP = 1192000 TIME(PS) = 4384.000 TEMP(K) = 292.32 PRESS = 443.4 Etot = -11602.3292 EKtot = 2634.9795 EPtot = -14237.3087 BOND = 4.7891 ANGLE = 17.7117 DIHED = 17.6831 1-4 NB = 10.8559 1-4 EEL = 15.9307 VDWAALS = 2202.9493 EELEC = -16507.2284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.7516 VIRIAL = 885.2066 VOLUME = 45802.9483 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.78241 0.00000 0.00000 wrapping first mol.: -35.78241 0.00000 0.00000 NSTEP = 1193000 TIME(PS) = 4386.000 TEMP(K) = 303.95 PRESS = -163.1 Etot = -11537.5144 EKtot = 2739.7363 EPtot = -14277.2507 BOND = 8.6317 ANGLE = 12.1912 DIHED = 18.3845 1-4 NB = 12.0972 1-4 EEL = 15.1780 VDWAALS = 2102.5785 EELEC = -16446.3118 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.8752 VIRIAL = 1511.2246 VOLUME = 45815.4394 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.82475 0.00000 0.00000 wrapping first mol.: -35.82475 0.00000 0.00000 NSTEP = 1194000 TIME(PS) = 4388.000 TEMP(K) = 296.71 PRESS = 221.1 Etot = -11514.9027 EKtot = 2674.5476 EPtot = -14189.4503 BOND = 4.2366 ANGLE = 11.9624 DIHED = 18.0883 1-4 NB = 12.7616 1-4 EEL = 16.5429 VDWAALS = 2130.8448 EELEC = -16383.8870 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.3762 VIRIAL = 1124.9268 VOLUME = 45977.4808 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.81868 0.00000 0.00000 wrapping first mol.: -35.81868 0.00000 0.00000 NSTEP = 1195000 TIME(PS) = 4390.000 TEMP(K) = 300.44 PRESS = 632.7 Etot = -11483.4447 EKtot = 2708.1101 EPtot = -14191.5548 BOND = 5.7768 ANGLE = 14.8334 DIHED = 18.0736 1-4 NB = 10.3065 1-4 EEL = 17.3857 VDWAALS = 2202.9765 EELEC = -16460.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.2272 VIRIAL = 745.4925 VOLUME = 45953.2601 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.80289 0.00000 0.00000 wrapping first mol.: -35.80289 0.00000 0.00000 NSTEP = 1196000 TIME(PS) = 4392.000 TEMP(K) = 299.54 PRESS = 83.4 Etot = -11493.5163 EKtot = 2700.0068 EPtot = -14193.5231 BOND = 3.4564 ANGLE = 14.9267 DIHED = 18.0538 1-4 NB = 14.5715 1-4 EEL = 16.6480 VDWAALS = 2130.6268 EELEC = -16391.8064 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.4277 VIRIAL = 1278.7781 VOLUME = 45893.6460 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.85848 0.00000 0.00000 wrapping first mol.: -35.85848 0.00000 0.00000 NSTEP = 1197000 TIME(PS) = 4394.000 TEMP(K) = 296.21 PRESS = -226.2 Etot = -11563.0314 EKtot = 2670.0381 EPtot = -14233.0695 BOND = 3.5438 ANGLE = 14.8222 DIHED = 18.3562 1-4 NB = 13.1572 1-4 EEL = 16.3017 VDWAALS = 2079.9875 EELEC = -16379.2382 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.1770 VIRIAL = 1537.3932 VOLUME = 46108.4028 Density = 0.9794 ------------------------------------------------------------------------------ wrapping first mol.: -35.77836 0.00000 0.00000 wrapping first mol.: -35.77836 0.00000 0.00000 NSTEP = 1198000 TIME(PS) = 4396.000 TEMP(K) = 297.66 PRESS = -327.7 Etot = -11615.4626 EKtot = 2683.0952 EPtot = -14298.5578 BOND = 3.2185 ANGLE = 18.1750 DIHED = 17.9002 1-4 NB = 11.8142 1-4 EEL = 17.4139 VDWAALS = 2036.9096 EELEC = -16403.9892 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.6933 VIRIAL = 1662.7507 VOLUME = 45800.2445 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.80694 0.00000 0.00000 wrapping first mol.: -35.80694 0.00000 0.00000 NSTEP = 1199000 TIME(PS) = 4398.000 TEMP(K) = 304.45 PRESS = 494.7 Etot = -11568.7683 EKtot = 2744.2742 EPtot = -14313.0425 BOND = 7.8287 ANGLE = 15.8992 DIHED = 18.4053 1-4 NB = 10.2600 1-4 EEL = 17.2561 VDWAALS = 2251.3850 EELEC = -16634.0768 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.8992 VIRIAL = 835.5191 VOLUME = 45908.4053 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.88435 0.00000 0.00000 wrapping first mol.: -35.88435 0.00000 0.00000 NSTEP = 1200000 TIME(PS) = 4400.000 TEMP(K) = 307.78 PRESS = 132.6 Etot = -11537.3247 EKtot = 2774.2583 EPtot = -14311.5830 BOND = 2.7838 ANGLE = 19.2569 DIHED = 18.4113 1-4 NB = 12.2470 1-4 EEL = 17.2862 VDWAALS = 2164.0954 EELEC = -16545.6635 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1424.1504 VIRIAL = 1291.8293 VOLUME = 46207.5112 Density = 0.9773 ------------------------------------------------------------------------------ wrapping first mol.: -35.86716 0.00000 0.00000 wrapping first mol.: -35.86716 0.00000 0.00000 NSTEP = 1201000 TIME(PS) = 4402.000 TEMP(K) = 300.91 PRESS = 50.6 Etot = -11640.6122 EKtot = 2712.4058 EPtot = -14353.0179 BOND = 5.4654 ANGLE = 14.4294 DIHED = 18.1273 1-4 NB = 13.0135 1-4 EEL = 16.9866 VDWAALS = 2175.2391 EELEC = -16596.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.3060 VIRIAL = 1303.8549 VOLUME = 46141.3228 Density = 0.9787 ------------------------------------------------------------------------------ wrapping first mol.: -35.84765 0.00000 0.00000 wrapping first mol.: -35.84765 0.00000 0.00000 NSTEP = 1202000 TIME(PS) = 4404.000 TEMP(K) = 292.94 PRESS = -105.2 Etot = -11596.8154 EKtot = 2640.5151 EPtot = -14237.3306 BOND = 2.6142 ANGLE = 14.6918 DIHED = 18.4129 1-4 NB = 13.4420 1-4 EEL = 16.6630 VDWAALS = 2108.1672 EELEC = -16411.3217 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.1746 VIRIAL = 1409.8378 VOLUME = 46066.3874 Density = 0.9803 ------------------------------------------------------------------------------ wrapping first mol.: -35.83284 0.00000 0.00000 wrapping first mol.: -35.83284 0.00000 0.00000 NSTEP = 1203000 TIME(PS) = 4406.000 TEMP(K) = 308.98 PRESS = 12.5 Etot = -11501.2114 EKtot = 2785.1289 EPtot = -14286.3403 BOND = 2.2182 ANGLE = 16.9066 DIHED = 18.0446 1-4 NB = 10.5713 1-4 EEL = 16.2775 VDWAALS = 2136.0632 EELEC = -16486.4215 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1401.3386 VIRIAL = 1388.9641 VOLUME = 46009.0904 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.80149 0.00000 0.00000 wrapping first mol.: -35.80149 0.00000 0.00000 NSTEP = 1204000 TIME(PS) = 4408.000 TEMP(K) = 299.82 PRESS = -262.4 Etot = -11636.6078 EKtot = 2702.5811 EPtot = -14339.1889 BOND = 10.7872 ANGLE = 16.8948 DIHED = 17.8273 1-4 NB = 9.4405 1-4 EEL = 16.9739 VDWAALS = 2089.8706 EELEC = -16500.9833 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.7354 VIRIAL = 1601.7000 VOLUME = 45888.9870 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -35.80901 0.00000 0.00000 wrapping first mol.: -35.80901 0.00000 0.00000 NSTEP = 1205000 TIME(PS) = 4410.000 TEMP(K) = 305.03 PRESS = -187.6 Etot = -11572.7664 EKtot = 2749.4812 EPtot = -14322.2476 BOND = 6.3562 ANGLE = 15.4415 DIHED = 17.5129 1-4 NB = 9.7339 1-4 EEL = 16.7810 VDWAALS = 2102.5716 EELEC = -16490.6447 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.6795 VIRIAL = 1512.6313 VOLUME = 45917.7481 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.78918 0.00000 0.00000 wrapping first mol.: -35.78918 0.00000 0.00000 NSTEP = 1206000 TIME(PS) = 4412.000 TEMP(K) = 306.50 PRESS = 109.6 Etot = -11533.7834 EKtot = 2762.7712 EPtot = -14296.5546 BOND = 6.9935 ANGLE = 16.2029 DIHED = 17.1753 1-4 NB = 10.3390 1-4 EEL = 17.3039 VDWAALS = 2149.2669 EELEC = -16513.8363 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.0356 VIRIAL = 1262.6045 VOLUME = 45840.8833 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.83843 0.00000 0.00000 wrapping first mol.: -35.83843 0.00000 0.00000 NSTEP = 1207000 TIME(PS) = 4414.000 TEMP(K) = 302.46 PRESS = -40.6 Etot = -11555.4802 EKtot = 2726.3235 EPtot = -14281.8037 BOND = 6.7997 ANGLE = 13.8671 DIHED = 17.9442 1-4 NB = 10.4725 1-4 EEL = 16.8411 VDWAALS = 2111.4363 EELEC = -16459.1647 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.9343 VIRIAL = 1386.3090 VOLUME = 46030.7185 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: -35.84481 0.00000 0.00000 wrapping first mol.: -35.84481 0.00000 0.00000 NSTEP = 1208000 TIME(PS) = 4416.000 TEMP(K) = 304.20 PRESS = -46.8 Etot = -11516.4646 EKtot = 2742.0630 EPtot = -14258.5276 BOND = 3.1407 ANGLE = 17.2207 DIHED = 18.3873 1-4 NB = 12.5214 1-4 EEL = 16.8788 VDWAALS = 2100.5600 EELEC = -16427.2364 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.6187 VIRIAL = 1399.1576 VOLUME = 46055.3268 Density = 0.9805 ------------------------------------------------------------------------------ wrapping first mol.: -35.81095 0.00000 0.00000 wrapping first mol.: -35.81095 0.00000 0.00000 NSTEP = 1209000 TIME(PS) = 4418.000 TEMP(K) = 302.70 PRESS = 55.5 Etot = -11596.5021 EKtot = 2728.4973 EPtot = -14324.9994 BOND = 1.9818 ANGLE = 11.8487 DIHED = 19.3131 1-4 NB = 12.6083 1-4 EEL = 16.4100 VDWAALS = 2156.0255 EELEC = -16543.1868 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.0350 VIRIAL = 1268.9614 VOLUME = 45924.7213 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.83802 0.00000 0.00000 wrapping first mol.: -35.83802 0.00000 0.00000 NSTEP = 1210000 TIME(PS) = 4420.000 TEMP(K) = 298.80 PRESS = 138.6 Etot = -11550.7711 EKtot = 2693.3657 EPtot = -14244.1368 BOND = 6.1712 ANGLE = 23.5198 DIHED = 18.2609 1-4 NB = 11.5019 1-4 EEL = 15.5172 VDWAALS = 2149.3903 EELEC = -16468.4980 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.9554 VIRIAL = 1229.2242 VOLUME = 46028.7657 Density = 0.9811 ------------------------------------------------------------------------------ wrapping first mol.: -35.82015 0.00000 0.00000 wrapping first mol.: -35.82015 0.00000 0.00000 NSTEP = 1211000 TIME(PS) = 4422.000 TEMP(K) = 300.97 PRESS = 63.4 Etot = -11554.0613 EKtot = 2712.9517 EPtot = -14267.0130 BOND = 9.0011 ANGLE = 15.2804 DIHED = 18.4183 1-4 NB = 10.5089 1-4 EEL = 15.1717 VDWAALS = 2135.9325 EELEC = -16471.3259 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.6898 VIRIAL = 1306.7680 VOLUME = 45960.0925 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -35.77958 0.00000 0.00000 wrapping first mol.: -35.77958 0.00000 0.00000 NSTEP = 1212000 TIME(PS) = 4424.000 TEMP(K) = 296.57 PRESS = 132.1 Etot = -11530.4821 EKtot = 2673.2583 EPtot = -14203.7404 BOND = 4.3870 ANGLE = 12.5052 DIHED = 18.7923 1-4 NB = 14.3752 1-4 EEL = 17.6322 VDWAALS = 2137.8679 EELEC = -16409.3001 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.7449 VIRIAL = 1179.1049 VOLUME = 45803.9725 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.78496 0.00000 0.00000 wrapping first mol.: -35.78496 0.00000 0.00000 NSTEP = 1213000 TIME(PS) = 4426.000 TEMP(K) = 310.80 PRESS = -14.9 Etot = -11422.3211 EKtot = 2801.5449 EPtot = -14223.8660 BOND = 3.9095 ANGLE = 17.8466 DIHED = 17.8077 1-4 NB = 11.2435 1-4 EEL = 17.1507 VDWAALS = 2083.6642 EELEC = -16375.4882 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1386.9448 VIRIAL = 1401.6467 VOLUME = 45824.9575 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.75835 0.00000 0.00000 wrapping first mol.: -35.75835 0.00000 0.00000 NSTEP = 1214000 TIME(PS) = 4428.000 TEMP(K) = 298.84 PRESS = -16.0 Etot = -11586.1235 EKtot = 2693.6917 EPtot = -14279.8151 BOND = 5.5274 ANGLE = 11.9039 DIHED = 18.1396 1-4 NB = 12.7758 1-4 EEL = 15.7511 VDWAALS = 2109.9479 EELEC = -16453.8609 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.1948 VIRIAL = 1352.0051 VOLUME = 45722.7960 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -35.72486 0.00000 0.00000 wrapping first mol.: -35.72486 0.00000 0.00000 NSTEP = 1215000 TIME(PS) = 4430.000 TEMP(K) = 305.00 PRESS = -29.7 Etot = -11554.9785 EKtot = 2749.1982 EPtot = -14304.1767 BOND = 5.9067 ANGLE = 10.8927 DIHED = 17.9716 1-4 NB = 11.9678 1-4 EEL = 16.6822 VDWAALS = 2105.2105 EELEC = -16472.8082 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.4872 VIRIAL = 1400.7049 VOLUME = 45594.4552 Density = 0.9904 ------------------------------------------------------------------------------ wrapping first mol.: -35.73454 0.00000 0.00000 wrapping first mol.: -35.73454 0.00000 0.00000 NSTEP = 1216000 TIME(PS) = 4432.000 TEMP(K) = 297.64 PRESS = -58.5 Etot = -11739.2848 EKtot = 2682.8552 EPtot = -14422.1400 BOND = 3.0806 ANGLE = 14.8088 DIHED = 17.0342 1-4 NB = 12.2561 1-4 EEL = 16.3947 VDWAALS = 2179.9156 EELEC = -16665.6300 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.8038 VIRIAL = 1373.4607 VOLUME = 45631.6087 Density = 0.9896 ------------------------------------------------------------------------------ wrapping first mol.: -35.73696 0.00000 0.00000 wrapping first mol.: -35.73696 0.00000 0.00000 NSTEP = 1217000 TIME(PS) = 4434.000 TEMP(K) = 297.59 PRESS = 87.9 Etot = -11690.2030 EKtot = 2682.4858 EPtot = -14372.6888 BOND = 6.4193 ANGLE = 11.2216 DIHED = 18.5604 1-4 NB = 9.7825 1-4 EEL = 17.4262 VDWAALS = 2161.7164 EELEC = -16597.8152 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.6240 VIRIAL = 1283.0328 VOLUME = 45640.5618 Density = 0.9894 ------------------------------------------------------------------------------ wrapping first mol.: -35.80485 0.00000 0.00000 wrapping first mol.: -35.80485 0.00000 0.00000 NSTEP = 1218000 TIME(PS) = 4436.000 TEMP(K) = 293.26 PRESS = -91.0 Etot = -11624.8873 EKtot = 2643.4614 EPtot = -14268.3487 BOND = 4.1838 ANGLE = 11.6605 DIHED = 17.2729 1-4 NB = 10.6722 1-4 EEL = 17.3991 VDWAALS = 2111.1617 EELEC = -16440.6989 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.3227 VIRIAL = 1395.5388 VOLUME = 45901.5415 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.79016 0.00000 0.00000 wrapping first mol.: -35.79016 0.00000 0.00000 NSTEP = 1219000 TIME(PS) = 4438.000 TEMP(K) = 295.72 PRESS = -180.4 Etot = -11572.0484 EKtot = 2665.5688 EPtot = -14237.6173 BOND = 6.0443 ANGLE = 17.8553 DIHED = 19.0397 1-4 NB = 12.2067 1-4 EEL = 17.7955 VDWAALS = 2079.7547 EELEC = -16390.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.8214 VIRIAL = 1497.3468 VOLUME = 45845.2698 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.78691 0.00000 0.00000 wrapping first mol.: -35.78691 0.00000 0.00000 NSTEP = 1220000 TIME(PS) = 4440.000 TEMP(K) = 301.62 PRESS = 95.8 Etot = -11640.2103 EKtot = 2718.7837 EPtot = -14358.9940 BOND = 2.9964 ANGLE = 11.2967 DIHED = 18.7463 1-4 NB = 12.0748 1-4 EEL = 17.0004 VDWAALS = 2160.0573 EELEC = -16581.1660 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1384.5195 VIRIAL = 1289.7282 VOLUME = 45832.2040 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.79068 0.00000 0.00000 wrapping first mol.: -35.79068 0.00000 0.00000 NSTEP = 1221000 TIME(PS) = 4442.000 TEMP(K) = 292.53 PRESS = 195.5 Etot = -11593.5657 EKtot = 2636.8323 EPtot = -14230.3980 BOND = 5.0825 ANGLE = 8.3896 DIHED = 17.6447 1-4 NB = 12.3471 1-4 EEL = 16.5809 VDWAALS = 2146.2745 EELEC = -16436.7172 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.1171 VIRIAL = 1147.6203 VOLUME = 45846.5048 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.82676 0.00000 0.00000 wrapping first mol.: -35.82676 0.00000 0.00000 NSTEP = 1222000 TIME(PS) = 4444.000 TEMP(K) = 296.38 PRESS = 119.5 Etot = -11644.1733 EKtot = 2671.5132 EPtot = -14315.6865 BOND = 3.8056 ANGLE = 13.5697 DIHED = 18.9528 1-4 NB = 11.7770 1-4 EEL = 15.7427 VDWAALS = 2165.1113 EELEC = -16544.6455 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.7602 VIRIAL = 1226.1048 VOLUME = 45985.4225 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.83132 0.00000 0.00000 wrapping first mol.: -35.83132 0.00000 0.00000 NSTEP = 1223000 TIME(PS) = 4446.000 TEMP(K) = 297.31 PRESS = 385.6 Etot = -11737.0334 EKtot = 2679.9404 EPtot = -14416.9739 BOND = 3.4881 ANGLE = 16.4415 DIHED = 17.5488 1-4 NB = 11.2571 1-4 EEL = 16.6683 VDWAALS = 2267.7674 EELEC = -16750.1451 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.0407 VIRIAL = 968.0358 VOLUME = 46002.4480 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.78034 0.00000 0.00000 wrapping first mol.: -35.78034 0.00000 0.00000 NSTEP = 1224000 TIME(PS) = 4448.000 TEMP(K) = 299.94 PRESS = 42.3 Etot = -11638.5620 EKtot = 2703.5952 EPtot = -14342.1572 BOND = 5.8699 ANGLE = 17.9217 DIHED = 18.4645 1-4 NB = 14.1758 1-4 EEL = 15.7850 VDWAALS = 2156.0541 EELEC = -16570.4282 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.4547 VIRIAL = 1305.5977 VOLUME = 45807.0955 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.75874 0.00000 0.00000 wrapping first mol.: -35.75874 0.00000 0.00000 NSTEP = 1225000 TIME(PS) = 4450.000 TEMP(K) = 297.28 PRESS = -318.6 Etot = -11671.2735 EKtot = 2679.6184 EPtot = -14350.8920 BOND = 4.0779 ANGLE = 16.3840 DIHED = 17.1617 1-4 NB = 10.6415 1-4 EEL = 15.8524 VDWAALS = 2108.1123 EELEC = -16523.1218 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1282.6317 VIRIAL = 1597.1234 VOLUME = 45724.9195 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -35.78295 0.00000 0.00000 wrapping first mol.: -35.78295 0.00000 0.00000 NSTEP = 1226000 TIME(PS) = 4452.000 TEMP(K) = 303.36 PRESS = -102.8 Etot = -11525.7464 EKtot = 2734.4419 EPtot = -14260.1883 BOND = 6.7005 ANGLE = 14.5964 DIHED = 18.1479 1-4 NB = 9.7890 1-4 EEL = 16.8764 VDWAALS = 2121.0701 EELEC = -16447.3685 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.9440 VIRIAL = 1435.6249 VOLUME = 45817.4061 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.74759 0.00000 0.00000 wrapping first mol.: -35.74759 0.00000 0.00000 NSTEP = 1227000 TIME(PS) = 4454.000 TEMP(K) = 303.95 PRESS = -382.5 Etot = -11532.7573 EKtot = 2739.7686 EPtot = -14272.5259 BOND = 5.0277 ANGLE = 15.0815 DIHED = 16.8325 1-4 NB = 11.3731 1-4 EEL = 18.3723 VDWAALS = 2019.8235 EELEC = -16359.0365 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.7148 VIRIAL = 1738.9534 VOLUME = 45682.2912 Density = 0.9885 ------------------------------------------------------------------------------ wrapping first mol.: -35.73272 0.00000 0.00000 wrapping first mol.: -35.73272 0.00000 0.00000 NSTEP = 1228000 TIME(PS) = 4456.000 TEMP(K) = 300.15 PRESS = -92.3 Etot = -11629.1803 EKtot = 2705.5491 EPtot = -14334.7294 BOND = 5.9619 ANGLE = 16.2872 DIHED = 18.2462 1-4 NB = 12.6013 1-4 EEL = 18.1246 VDWAALS = 2105.8017 EELEC = -16511.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.1116 VIRIAL = 1458.9914 VOLUME = 45624.7174 Density = 0.9898 ------------------------------------------------------------------------------ wrapping first mol.: -35.77826 0.00000 0.00000 wrapping first mol.: -35.77826 0.00000 0.00000 NSTEP = 1229000 TIME(PS) = 4458.000 TEMP(K) = 309.35 PRESS = 81.6 Etot = -11415.2702 EKtot = 2788.4426 EPtot = -14203.7128 BOND = 2.4559 ANGLE = 15.7620 DIHED = 19.4262 1-4 NB = 15.0743 1-4 EEL = 17.0223 VDWAALS = 2087.3686 EELEC = -16360.8221 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1405.8933 VIRIAL = 1325.1694 VOLUME = 45799.0227 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.85114 0.00000 0.00000 wrapping first mol.: -35.85114 0.00000 0.00000 NSTEP = 1230000 TIME(PS) = 4460.000 TEMP(K) = 304.73 PRESS = -226.5 Etot = -11525.7613 EKtot = 2746.8462 EPtot = -14272.6075 BOND = 8.5575 ANGLE = 19.9994 DIHED = 18.5126 1-4 NB = 10.6432 1-4 EEL = 16.6488 VDWAALS = 2087.8551 EELEC = -16434.8242 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.3441 VIRIAL = 1577.7044 VOLUME = 46080.0706 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: -35.81908 0.00000 0.00000 wrapping first mol.: -35.81908 0.00000 0.00000 NSTEP = 1231000 TIME(PS) = 4462.000 TEMP(K) = 301.12 PRESS = 606.6 Etot = -11499.1980 EKtot = 2714.2644 EPtot = -14213.4624 BOND = 6.4146 ANGLE = 18.2480 DIHED = 17.4393 1-4 NB = 11.9241 1-4 EEL = 16.8433 VDWAALS = 2207.8701 EELEC = -16492.2018 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.2091 VIRIAL = 763.3115 VOLUME = 45954.8827 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.88901 0.00000 0.00000 wrapping first mol.: -35.88901 0.00000 0.00000 NSTEP = 1232000 TIME(PS) = 4464.000 TEMP(K) = 301.12 PRESS = 252.2 Etot = -11470.4912 EKtot = 2714.2637 EPtot = -14184.7549 BOND = 5.6171 ANGLE = 17.6055 DIHED = 16.8581 1-4 NB = 11.7826 1-4 EEL = 16.9890 VDWAALS = 2151.6205 EELEC = -16405.2276 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.2054 VIRIAL = 1093.5135 VOLUME = 46225.2722 Density = 0.9769 ------------------------------------------------------------------------------ wrapping first mol.: -35.78033 0.00000 0.00000 wrapping first mol.: -35.78033 0.00000 0.00000 NSTEP = 1233000 TIME(PS) = 4466.000 TEMP(K) = 302.52 PRESS = 130.6 Etot = -11570.1300 EKtot = 2726.9104 EPtot = -14297.0404 BOND = 3.8056 ANGLE = 13.0618 DIHED = 17.3578 1-4 NB = 12.4362 1-4 EEL = 16.4205 VDWAALS = 2127.8450 EELEC = -16487.9673 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1386.4527 VIRIAL = 1257.3050 VOLUME = 45806.8448 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.80436 0.00000 0.00000 wrapping first mol.: -35.80436 0.00000 0.00000 NSTEP = 1234000 TIME(PS) = 4468.000 TEMP(K) = 297.15 PRESS = 207.5 Etot = -11570.0194 EKtot = 2678.5166 EPtot = -14248.5360 BOND = 5.7209 ANGLE = 16.2319 DIHED = 18.4566 1-4 NB = 11.4114 1-4 EEL = 16.3719 VDWAALS = 2166.5133 EELEC = -16483.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.8986 VIRIAL = 1110.2400 VOLUME = 45899.0413 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.81754 0.00000 0.00000 wrapping first mol.: -35.81754 0.00000 0.00000 NSTEP = 1235000 TIME(PS) = 4470.000 TEMP(K) = 299.28 PRESS = -445.1 Etot = -11642.7866 EKtot = 2697.7129 EPtot = -14340.4994 BOND = 3.8270 ANGLE = 18.0333 DIHED = 17.5922 1-4 NB = 12.4255 1-4 EEL = 16.3881 VDWAALS = 2074.9799 EELEC = -16483.7455 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.3421 VIRIAL = 1750.9013 VOLUME = 45951.1162 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.80766 0.00000 0.00000 wrapping first mol.: -35.80766 0.00000 0.00000 NSTEP = 1236000 TIME(PS) = 4472.000 TEMP(K) = 309.82 PRESS = 175.0 Etot = -11571.4854 EKtot = 2792.6975 EPtot = -14364.1829 BOND = 6.3630 ANGLE = 23.2909 DIHED = 17.6021 1-4 NB = 10.5807 1-4 EEL = 17.2346 VDWAALS = 2211.9629 EELEC = -16651.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1420.6616 VIRIAL = 1247.2140 VOLUME = 45911.8177 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.79488 0.00000 0.00000 wrapping first mol.: -35.79488 0.00000 0.00000 NSTEP = 1237000 TIME(PS) = 4474.000 TEMP(K) = 303.31 PRESS = -202.0 Etot = -11619.4892 EKtot = 2733.9878 EPtot = -14353.4770 BOND = 4.2543 ANGLE = 18.4755 DIHED = 18.2072 1-4 NB = 12.8450 1-4 EEL = 17.5290 VDWAALS = 2111.5862 EELEC = -16536.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.6912 VIRIAL = 1590.6758 VOLUME = 45863.4581 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.76737 0.00000 0.00000 wrapping first mol.: -35.76737 0.00000 0.00000 NSTEP = 1238000 TIME(PS) = 4476.000 TEMP(K) = 299.05 PRESS = -145.7 Etot = -11722.0413 EKtot = 2695.6475 EPtot = -14417.6887 BOND = 5.1783 ANGLE = 16.8484 DIHED = 17.6499 1-4 NB = 12.0195 1-4 EEL = 16.8936 VDWAALS = 2144.0126 EELEC = -16630.2909 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.6595 VIRIAL = 1478.6037 VOLUME = 45757.6586 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.73959 0.00000 0.00000 wrapping first mol.: -35.73959 0.00000 0.00000 NSTEP = 1239000 TIME(PS) = 4478.000 TEMP(K) = 299.99 PRESS = -145.1 Etot = -11578.4299 EKtot = 2704.0454 EPtot = -14282.4753 BOND = 7.4905 ANGLE = 14.6159 DIHED = 19.2047 1-4 NB = 11.7405 1-4 EEL = 16.9485 VDWAALS = 2093.9122 EELEC = -16446.3875 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.4564 VIRIAL = 1481.4320 VOLUME = 45651.1343 Density = 0.9892 ------------------------------------------------------------------------------ wrapping first mol.: -35.80254 0.00000 0.00000 wrapping first mol.: -35.80254 0.00000 0.00000 NSTEP = 1240000 TIME(PS) = 4480.000 TEMP(K) = 297.92 PRESS = 113.4 Etot = -11648.2933 EKtot = 2685.4111 EPtot = -14333.7044 BOND = 3.4168 ANGLE = 13.0560 DIHED = 18.6866 1-4 NB = 11.9740 1-4 EEL = 16.1121 VDWAALS = 2146.8463 EELEC = -16543.7960 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.0524 VIRIAL = 1231.6870 VOLUME = 45892.2462 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.80470 0.00000 0.00000 wrapping first mol.: -35.80470 0.00000 0.00000 NSTEP = 1241000 TIME(PS) = 4482.000 TEMP(K) = 297.56 PRESS = -281.5 Etot = -11610.5781 EKtot = 2682.1597 EPtot = -14292.7377 BOND = 2.5191 ANGLE = 19.4101 DIHED = 18.2984 1-4 NB = 13.5345 1-4 EEL = 16.2714 VDWAALS = 2072.0821 EELEC = -16434.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.6618 VIRIAL = 1592.6661 VOLUME = 45901.3514 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.79926 0.00000 0.00000 wrapping first mol.: -35.79926 0.00000 0.00000 NSTEP = 1242000 TIME(PS) = 4484.000 TEMP(K) = 305.09 PRESS = -89.3 Etot = -11526.5443 EKtot = 2750.0208 EPtot = -14276.5651 BOND = 5.5206 ANGLE = 17.6299 DIHED = 17.2304 1-4 NB = 12.6420 1-4 EEL = 16.9519 VDWAALS = 2104.2370 EELEC = -16450.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.6790 VIRIAL = 1462.1743 VOLUME = 45880.0684 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.84454 0.00000 0.00000 wrapping first mol.: -35.84454 0.00000 0.00000 NSTEP = 1243000 TIME(PS) = 4486.000 TEMP(K) = 301.18 PRESS = 64.6 Etot = -11579.0363 EKtot = 2714.7988 EPtot = -14293.8351 BOND = 1.8196 ANGLE = 11.7629 DIHED = 18.0702 1-4 NB = 11.6071 1-4 EEL = 16.7173 VDWAALS = 2163.3604 EELEC = -16517.1727 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.6473 VIRIAL = 1245.4511 VOLUME = 46054.0659 Density = 0.9805 ------------------------------------------------------------------------------ wrapping first mol.: -35.82402 0.00000 0.00000 wrapping first mol.: -35.82402 0.00000 0.00000 NSTEP = 1244000 TIME(PS) = 4488.000 TEMP(K) = 291.29 PRESS = 451.2 Etot = -11633.0003 EKtot = 2625.6252 EPtot = -14258.6256 BOND = 7.8327 ANGLE = 10.5449 DIHED = 17.8505 1-4 NB = 11.8039 1-4 EEL = 15.9263 VDWAALS = 2217.4906 EELEC = -16540.0745 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.3738 VIRIAL = 855.5209 VOLUME = 45974.2112 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.79559 0.00000 0.00000 wrapping first mol.: -35.79559 0.00000 0.00000 NSTEP = 1245000 TIME(PS) = 4490.000 TEMP(K) = 302.98 PRESS = 585.3 Etot = -11652.9756 EKtot = 2731.0725 EPtot = -14384.0481 BOND = 6.0054 ANGLE = 16.5295 DIHED = 18.8819 1-4 NB = 12.2193 1-4 EEL = 17.5938 VDWAALS = 2296.2942 EELEC = -16751.5722 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.4158 VIRIAL = 757.8403 VOLUME = 45864.5563 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.77738 0.00000 0.00000 wrapping first mol.: -35.77738 0.00000 0.00000 NSTEP = 1246000 TIME(PS) = 4492.000 TEMP(K) = 301.87 PRESS = 561.5 Etot = -11529.6218 EKtot = 2721.0142 EPtot = -14250.6360 BOND = 3.7017 ANGLE = 14.6164 DIHED = 16.9636 1-4 NB = 12.9064 1-4 EEL = 17.4279 VDWAALS = 2209.9358 EELEC = -16526.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.6444 VIRIAL = 822.4069 VOLUME = 45794.6686 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.79854 0.00000 0.00000 wrapping first mol.: -35.79854 0.00000 0.00000 NSTEP = 1247000 TIME(PS) = 4494.000 TEMP(K) = 301.22 PRESS = 134.0 Etot = -11599.2191 EKtot = 2715.1743 EPtot = -14314.3934 BOND = 2.0846 ANGLE = 11.0860 DIHED = 17.5298 1-4 NB = 11.6579 1-4 EEL = 18.2277 VDWAALS = 2174.0513 EELEC = -16549.0306 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.4553 VIRIAL = 1214.7268 VOLUME = 45876.8349 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.80121 0.00000 0.00000 wrapping first mol.: -35.80121 0.00000 0.00000 NSTEP = 1248000 TIME(PS) = 4496.000 TEMP(K) = 299.50 PRESS = -417.8 Etot = -11594.3372 EKtot = 2699.6501 EPtot = -14293.9874 BOND = 3.8317 ANGLE = 10.4855 DIHED = 17.6131 1-4 NB = 12.2432 1-4 EEL = 18.4483 VDWAALS = 2047.2302 EELEC = -16403.8395 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.1352 VIRIAL = 1756.0555 VOLUME = 45888.2298 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -35.73935 0.00000 0.00000 wrapping first mol.: -35.73935 0.00000 0.00000 NSTEP = 1249000 TIME(PS) = 4498.000 TEMP(K) = 294.85 PRESS = 332.2 Etot = -11658.4517 EKtot = 2657.7686 EPtot = -14316.2203 BOND = 4.7328 ANGLE = 24.3540 DIHED = 18.3052 1-4 NB = 11.0930 1-4 EEL = 18.2141 VDWAALS = 2207.8295 EELEC = -16600.7488 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1296.1820 VIRIAL = 968.7691 VOLUME = 45649.2486 Density = 0.9892 ------------------------------------------------------------------------------ wrapping first mol.: -35.73775 0.00000 0.00000 wrapping first mol.: -35.73775 0.00000 0.00000 NSTEP = 1250000 TIME(PS) = 4500.000 TEMP(K) = 291.11 PRESS = -297.5 Etot = -11718.1043 EKtot = 2624.0420 EPtot = -14342.1463 BOND = 4.7667 ANGLE = 11.7039 DIHED = 17.7495 1-4 NB = 11.4933 1-4 EEL = 18.0108 VDWAALS = 2075.1810 EELEC = -16481.0514 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.0833 VIRIAL = 1629.2957 VOLUME = 45644.3719 Density = 0.9893 ------------------------------------------------------------------------------ wrapping first mol.: -35.79541 0.00000 0.00000 wrapping first mol.: -35.79541 0.00000 0.00000 NSTEP = 1251000 TIME(PS) = 4502.000 TEMP(K) = 304.19 PRESS = 438.7 Etot = -11545.1140 EKtot = 2741.9556 EPtot = -14287.0696 BOND = 7.1745 ANGLE = 12.4925 DIHED = 18.7382 1-4 NB = 11.6684 1-4 EEL = 17.7688 VDWAALS = 2213.3088 EELEC = -16568.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.1983 VIRIAL = 907.7369 VOLUME = 45864.1803 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.78322 0.00000 0.00000 wrapping first mol.: -35.78322 0.00000 0.00000 NSTEP = 1252000 TIME(PS) = 4504.000 TEMP(K) = 306.17 PRESS = 527.9 Etot = -11525.1481 EKtot = 2759.7559 EPtot = -14284.9040 BOND = 4.7149 ANGLE = 16.7823 DIHED = 18.1205 1-4 NB = 11.5898 1-4 EEL = 17.9984 VDWAALS = 2222.0803 EELEC = -16576.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.9051 VIRIAL = 868.6574 VOLUME = 45817.1529 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.73091 0.00000 0.00000 wrapping first mol.: -35.73091 0.00000 0.00000 NSTEP = 1253000 TIME(PS) = 4506.000 TEMP(K) = 301.14 PRESS = -312.9 Etot = -11625.0880 EKtot = 2714.4534 EPtot = -14339.5414 BOND = 8.5261 ANGLE = 11.8666 DIHED = 17.8406 1-4 NB = 11.5341 1-4 EEL = 18.5381 VDWAALS = 2063.6680 EELEC = -16471.5149 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.2506 VIRIAL = 1655.4325 VOLUME = 45618.2114 Density = 0.9899 ------------------------------------------------------------------------------ wrapping first mol.: -35.77943 0.00000 0.00000 wrapping first mol.: -35.77943 0.00000 0.00000 NSTEP = 1254000 TIME(PS) = 4508.000 TEMP(K) = 298.27 PRESS = -274.1 Etot = -11646.6945 EKtot = 2688.5996 EPtot = -14335.2941 BOND = 5.0911 ANGLE = 13.0168 DIHED = 17.6213 1-4 NB = 11.8145 1-4 EEL = 17.8371 VDWAALS = 2077.0783 EELEC = -16477.7532 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.7117 VIRIAL = 1603.8160 VOLUME = 45804.2315 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.76099 0.00000 0.00000 wrapping first mol.: -35.76099 0.00000 0.00000 NSTEP = 1255000 TIME(PS) = 4510.000 TEMP(K) = 294.53 PRESS = -15.7 Etot = -11582.0330 EKtot = 2654.8774 EPtot = -14236.9104 BOND = 4.4371 ANGLE = 14.4846 DIHED = 18.1928 1-4 NB = 12.9760 1-4 EEL = 17.6260 VDWAALS = 2089.4228 EELEC = -16394.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.5979 VIRIAL = 1357.1414 VOLUME = 45732.9082 Density = 0.9874 ------------------------------------------------------------------------------ wrapping first mol.: -35.79638 0.00000 0.00000 wrapping first mol.: -35.79638 0.00000 0.00000 NSTEP = 1256000 TIME(PS) = 4512.000 TEMP(K) = 304.20 PRESS = -172.9 Etot = -11531.1085 EKtot = 2742.0481 EPtot = -14273.1566 BOND = 3.5942 ANGLE = 15.3110 DIHED = 17.4162 1-4 NB = 11.3220 1-4 EEL = 16.2205 VDWAALS = 2078.8585 EELEC = -16415.8789 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.4781 VIRIAL = 1535.7431 VOLUME = 45869.1593 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.78850 0.00000 0.00000 wrapping first mol.: -35.78850 0.00000 0.00000 NSTEP = 1257000 TIME(PS) = 4514.000 TEMP(K) = 299.43 PRESS = -448.1 Etot = -11657.7260 EKtot = 2699.0317 EPtot = -14356.7577 BOND = 3.8498 ANGLE = 15.1643 DIHED = 18.9951 1-4 NB = 12.4966 1-4 EEL = 17.9336 VDWAALS = 2060.2643 EELEC = -16485.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.2787 VIRIAL = 1785.8097 VOLUME = 45839.4251 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.78178 0.00000 0.00000 wrapping first mol.: -35.78178 0.00000 0.00000 NSTEP = 1258000 TIME(PS) = 4516.000 TEMP(K) = 298.66 PRESS = -721.9 Etot = -11730.7789 EKtot = 2692.1006 EPtot = -14422.8795 BOND = 2.4028 ANGLE = 13.0647 DIHED = 17.5926 1-4 NB = 12.5688 1-4 EEL = 16.2053 VDWAALS = 2029.2542 EELEC = -16513.9679 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.4318 VIRIAL = 2055.5671 VOLUME = 45814.1727 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.70529 0.00000 0.00000 wrapping first mol.: -35.70529 0.00000 0.00000 NSTEP = 1259000 TIME(PS) = 4518.000 TEMP(K) = 301.53 PRESS = -389.8 Etot = -11618.5903 EKtot = 2717.9465 EPtot = -14336.5368 BOND = 6.8902 ANGLE = 14.1850 DIHED = 18.0980 1-4 NB = 11.9519 1-4 EEL = 16.7954 VDWAALS = 2067.8742 EELEC = -16472.3315 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.4357 VIRIAL = 1716.5133 VOLUME = 45520.3150 Density = 0.9920 ------------------------------------------------------------------------------ wrapping first mol.: -35.70351 0.00000 0.00000 wrapping first mol.: -35.70351 0.00000 0.00000 NSTEP = 1260000 TIME(PS) = 4520.000 TEMP(K) = 306.78 PRESS = 17.3 Etot = -11567.4986 EKtot = 2765.3157 EPtot = -14332.8143 BOND = 5.2555 ANGLE = 13.4873 DIHED = 17.9437 1-4 NB = 10.7583 1-4 EEL = 15.3649 VDWAALS = 2131.2059 EELEC = -16526.8300 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.7614 VIRIAL = 1368.7657 VOLUME = 45512.6952 Density = 0.9922 ------------------------------------------------------------------------------ wrapping first mol.: -35.71215 0.00000 0.00000 wrapping first mol.: -35.71215 0.00000 0.00000 NSTEP = 1261000 TIME(PS) = 4522.000 TEMP(K) = 297.16 PRESS = 540.8 Etot = -11674.7767 EKtot = 2678.5662 EPtot = -14353.3428 BOND = 5.9464 ANGLE = 11.5979 DIHED = 19.1985 1-4 NB = 14.4139 1-4 EEL = 16.0635 VDWAALS = 2237.0062 EELEC = -16657.5690 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.0045 VIRIAL = 819.2046 VOLUME = 45544.6554 Density = 0.9915 ------------------------------------------------------------------------------ wrapping first mol.: -35.78978 0.00000 0.00000 wrapping first mol.: -35.78978 0.00000 0.00000 NSTEP = 1262000 TIME(PS) = 4524.000 TEMP(K) = 293.47 PRESS = -150.8 Etot = -11635.4075 EKtot = 2645.2898 EPtot = -14280.6973 BOND = 8.8842 ANGLE = 17.5683 DIHED = 16.9477 1-4 NB = 10.1338 1-4 EEL = 17.5833 VDWAALS = 2098.5002 EELEC = -16450.3148 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1317.6667 VIRIAL = 1466.9613 VOLUME = 45843.7500 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.79514 0.00000 0.00000 wrapping first mol.: -35.79514 0.00000 0.00000 NSTEP = 1263000 TIME(PS) = 4526.000 TEMP(K) = 297.85 PRESS = -86.6 Etot = -11609.0727 EKtot = 2684.7993 EPtot = -14293.8720 BOND = 5.1307 ANGLE = 14.4726 DIHED = 17.7606 1-4 NB = 12.1427 1-4 EEL = 16.4548 VDWAALS = 2121.1716 EELEC = -16481.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.1008 VIRIAL = 1439.8531 VOLUME = 45864.2159 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.79086 0.00000 0.00000 wrapping first mol.: -35.79086 0.00000 0.00000 NSTEP = 1264000 TIME(PS) = 4528.000 TEMP(K) = 296.24 PRESS = -558.8 Etot = -11650.1571 EKtot = 2670.2546 EPtot = -14320.4117 BOND = 6.4000 ANGLE = 12.1109 DIHED = 18.0119 1-4 NB = 10.7287 1-4 EEL = 16.6078 VDWAALS = 2049.5573 EELEC = -16433.8282 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1294.8925 VIRIAL = 1848.0549 VOLUME = 45848.7094 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.82473 0.00000 0.00000 wrapping first mol.: -35.82473 0.00000 0.00000 NSTEP = 1265000 TIME(PS) = 4530.000 TEMP(K) = 306.94 PRESS = 95.7 Etot = -11404.8220 EKtot = 2766.7622 EPtot = -14171.5842 BOND = 6.2206 ANGLE = 16.7046 DIHED = 17.9494 1-4 NB = 12.9583 1-4 EEL = 16.9014 VDWAALS = 2099.0153 EELEC = -16341.3338 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.2214 VIRIAL = 1288.1715 VOLUME = 45977.6601 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.81771 0.00000 0.00000 wrapping first mol.: -35.81771 0.00000 0.00000 NSTEP = 1266000 TIME(PS) = 4532.000 TEMP(K) = 298.88 PRESS = -213.1 Etot = -11554.1155 EKtot = 2694.0337 EPtot = -14248.1492 BOND = 9.2984 ANGLE = 13.9782 DIHED = 17.5152 1-4 NB = 11.4066 1-4 EEL = 16.1827 VDWAALS = 2091.2433 EELEC = -16407.7735 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.8362 VIRIAL = 1534.2431 VOLUME = 45951.2801 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.80190 0.00000 0.00000 wrapping first mol.: -35.80190 0.00000 0.00000 NSTEP = 1267000 TIME(PS) = 4534.000 TEMP(K) = 302.61 PRESS = -122.6 Etot = -11520.7028 EKtot = 2727.6694 EPtot = -14248.3723 BOND = 7.8170 ANGLE = 9.9495 DIHED = 17.6352 1-4 NB = 10.7233 1-4 EEL = 15.9809 VDWAALS = 2106.3879 EELEC = -16416.8661 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.4633 VIRIAL = 1452.9342 VOLUME = 45890.2515 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.81389 0.00000 0.00000 wrapping first mol.: -35.81389 0.00000 0.00000 NSTEP = 1268000 TIME(PS) = 4536.000 TEMP(K) = 291.37 PRESS = 139.0 Etot = -11674.6213 EKtot = 2626.3462 EPtot = -14300.9675 BOND = 3.3571 ANGLE = 15.3431 DIHED = 17.5677 1-4 NB = 13.4986 1-4 EEL = 15.7692 VDWAALS = 2194.7746 EELEC = -16561.2777 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1270.4512 VIRIAL = 1132.6224 VOLUME = 45935.8722 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.84418 0.00000 0.00000 wrapping first mol.: -35.84418 0.00000 0.00000 NSTEP = 1269000 TIME(PS) = 4538.000 TEMP(K) = 300.45 PRESS = 38.5 Etot = -11521.3756 EKtot = 2708.2271 EPtot = -14229.6026 BOND = 2.5616 ANGLE = 17.2359 DIHED = 17.3537 1-4 NB = 14.5384 1-4 EEL = 15.9642 VDWAALS = 2127.0074 EELEC = -16424.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.9824 VIRIAL = 1287.6895 VOLUME = 46052.6940 Density = 0.9806 ------------------------------------------------------------------------------ wrapping first mol.: -35.84724 0.00000 0.00000 wrapping first mol.: -35.84724 0.00000 0.00000 NSTEP = 1270000 TIME(PS) = 4540.000 TEMP(K) = 293.40 PRESS = -194.6 Etot = -11629.8953 EKtot = 2644.7063 EPtot = -14274.6016 BOND = 2.8374 ANGLE = 14.5891 DIHED = 17.9095 1-4 NB = 14.4547 1-4 EEL = 17.2359 VDWAALS = 2109.3967 EELEC = -16451.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.7581 VIRIAL = 1502.2895 VOLUME = 46064.9795 Density = 0.9803 ------------------------------------------------------------------------------ wrapping first mol.: -35.84987 0.00000 0.00000 wrapping first mol.: -35.84987 0.00000 0.00000 NSTEP = 1271000 TIME(PS) = 4542.000 TEMP(K) = 296.60 PRESS = -345.7 Etot = -11553.3854 EKtot = 2673.5159 EPtot = -14226.9013 BOND = 4.5442 ANGLE = 15.2813 DIHED = 17.6635 1-4 NB = 13.1316 1-4 EEL = 18.2013 VDWAALS = 2055.5627 EELEC = -16351.2859 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.2184 VIRIAL = 1669.1777 VOLUME = 46075.4397 Density = 0.9801 ------------------------------------------------------------------------------ wrapping first mol.: -35.79478 0.00000 0.00000 wrapping first mol.: -35.79478 0.00000 0.00000 NSTEP = 1272000 TIME(PS) = 4544.000 TEMP(K) = 301.52 PRESS = -69.2 Etot = -11460.2620 EKtot = 2717.8567 EPtot = -14178.1186 BOND = 4.7246 ANGLE = 16.6445 DIHED = 17.8697 1-4 NB = 12.2821 1-4 EEL = 17.4829 VDWAALS = 2059.6506 EELEC = -16306.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.1894 VIRIAL = 1458.7573 VOLUME = 45862.7930 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.84634 0.00000 0.00000 wrapping first mol.: -35.84634 0.00000 0.00000 NSTEP = 1273000 TIME(PS) = 4546.000 TEMP(K) = 304.04 PRESS = -490.7 Etot = -11475.7109 EKtot = 2740.5649 EPtot = -14216.2759 BOND = 5.2053 ANGLE = 10.0647 DIHED = 17.5921 1-4 NB = 10.8190 1-4 EEL = 17.9345 VDWAALS = 1991.5696 EELEC = -16269.4611 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.7026 VIRIAL = 1847.7405 VOLUME = 46062.1170 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -35.83918 0.00000 0.00000 wrapping first mol.: -35.83918 0.00000 0.00000 NSTEP = 1274000 TIME(PS) = 4548.000 TEMP(K) = 298.22 PRESS = -357.8 Etot = -11613.4194 EKtot = 2688.0964 EPtot = -14301.5159 BOND = 7.5792 ANGLE = 11.2532 DIHED = 17.9470 1-4 NB = 10.5164 1-4 EEL = 17.6954 VDWAALS = 2040.6033 EELEC = -16407.1104 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.4099 VIRIAL = 1717.0503 VOLUME = 46034.2521 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: -35.84469 0.00000 0.00000 wrapping first mol.: -35.84469 0.00000 0.00000 NSTEP = 1275000 TIME(PS) = 4550.000 TEMP(K) = 306.82 PRESS = -147.2 Etot = -11516.6403 EKtot = 2765.6721 EPtot = -14282.3124 BOND = 5.5528 ANGLE = 13.5340 DIHED = 20.1671 1-4 NB = 11.7024 1-4 EEL = 15.3582 VDWAALS = 2079.3190 EELEC = -16427.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1395.1627 VIRIAL = 1541.5146 VOLUME = 46055.0600 Density = 0.9805 ------------------------------------------------------------------------------ wrapping first mol.: -35.81550 0.00000 0.00000 wrapping first mol.: -35.81550 0.00000 0.00000 NSTEP = 1276000 TIME(PS) = 4552.000 TEMP(K) = 301.54 PRESS = -466.8 Etot = -11545.7941 EKtot = 2718.0359 EPtot = -14263.8300 BOND = 8.7949 ANGLE = 10.2396 DIHED = 17.7751 1-4 NB = 10.3039 1-4 EEL = 16.1552 VDWAALS = 2030.7945 EELEC = -16357.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.5689 VIRIAL = 1812.5867 VOLUME = 45943.3098 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.78588 0.00000 0.00000 wrapping first mol.: -35.78588 0.00000 0.00000 NSTEP = 1277000 TIME(PS) = 4554.000 TEMP(K) = 300.96 PRESS = -134.0 Etot = -11546.6567 EKtot = 2712.8264 EPtot = -14259.4831 BOND = 4.4179 ANGLE = 10.1989 DIHED = 18.6705 1-4 NB = 11.0910 1-4 EEL = 15.8614 VDWAALS = 2098.8613 EELEC = -16418.5841 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.8320 VIRIAL = 1478.4594 VOLUME = 45828.7361 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.79539 0.00000 0.00000 wrapping first mol.: -35.79539 0.00000 0.00000 NSTEP = 1278000 TIME(PS) = 4556.000 TEMP(K) = 303.79 PRESS = 48.9 Etot = -11446.2540 EKtot = 2738.3638 EPtot = -14184.6178 BOND = 3.5724 ANGLE = 15.9914 DIHED = 17.6162 1-4 NB = 12.3146 1-4 EEL = 17.1705 VDWAALS = 2097.6641 EELEC = -16348.9470 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.5657 VIRIAL = 1283.1402 VOLUME = 45864.9069 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.79887 0.00000 0.00000 wrapping first mol.: -35.79887 0.00000 0.00000 NSTEP = 1279000 TIME(PS) = 4558.000 TEMP(K) = 309.26 PRESS = 190.4 Etot = -11568.8456 EKtot = 2787.6167 EPtot = -14356.4623 BOND = 3.6371 ANGLE = 13.4709 DIHED = 17.2685 1-4 NB = 10.6411 1-4 EEL = 17.6309 VDWAALS = 2186.9392 EELEC = -16606.0501 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.0510 VIRIAL = 1182.4297 VOLUME = 45877.9819 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.80765 0.00000 0.00000 wrapping first mol.: -35.80765 0.00000 0.00000 NSTEP = 1280000 TIME(PS) = 4560.000 TEMP(K) = 294.12 PRESS = -99.9 Etot = -11654.2311 EKtot = 2651.1348 EPtot = -14305.3659 BOND = 7.4469 ANGLE = 11.3483 DIHED = 17.7922 1-4 NB = 9.8772 1-4 EEL = 17.4776 VDWAALS = 2125.5954 EELEC = -16494.9034 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.9473 VIRIAL = 1411.0121 VOLUME = 45912.3375 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.80752 0.00000 0.00000 wrapping first mol.: -35.80752 0.00000 0.00000 NSTEP = 1281000 TIME(PS) = 4562.000 TEMP(K) = 295.80 PRESS = 10.8 Etot = -11455.4220 EKtot = 2666.3059 EPtot = -14121.7279 BOND = 3.6868 ANGLE = 13.5578 DIHED = 16.8196 1-4 NB = 11.6051 1-4 EEL = 18.6709 VDWAALS = 2059.3691 EELEC = -16245.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.5628 VIRIAL = 1347.8142 VOLUME = 45911.6213 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.83611 0.00000 0.00000 wrapping first mol.: -35.83611 0.00000 0.00000 NSTEP = 1282000 TIME(PS) = 4564.000 TEMP(K) = 294.22 PRESS = -290.9 Etot = -11685.4898 EKtot = 2652.0601 EPtot = -14337.5499 BOND = 2.9018 ANGLE = 13.0380 DIHED = 18.0147 1-4 NB = 12.7238 1-4 EEL = 17.7737 VDWAALS = 2109.4619 EELEC = -16511.4638 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1300.4566 VIRIAL = 1589.5051 VOLUME = 46022.2928 Density = 0.9812 ------------------------------------------------------------------------------ wrapping first mol.: -35.75491 0.00000 0.00000 wrapping first mol.: -35.75491 0.00000 0.00000 NSTEP = 1283000 TIME(PS) = 4566.000 TEMP(K) = 298.35 PRESS = -18.9 Etot = -11489.6668 EKtot = 2689.2842 EPtot = -14178.9509 BOND = 7.0388 ANGLE = 16.0257 DIHED = 17.8768 1-4 NB = 12.1329 1-4 EEL = 17.4080 VDWAALS = 2084.6922 EELEC = -16334.1252 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.6321 VIRIAL = 1353.2709 VOLUME = 45709.6081 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: -35.82398 0.00000 0.00000 wrapping first mol.: -35.82398 0.00000 0.00000 NSTEP = 1284000 TIME(PS) = 4568.000 TEMP(K) = 298.84 PRESS = 313.3 Etot = -11575.1767 EKtot = 2693.7363 EPtot = -14268.9130 BOND = 9.4967 ANGLE = 9.9695 DIHED = 17.4972 1-4 NB = 10.1349 1-4 EEL = 16.5410 VDWAALS = 2166.4929 EELEC = -16499.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.0029 VIRIAL = 1044.9813 VOLUME = 45974.3520 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.81324 0.00000 0.00000 wrapping first mol.: -35.81324 0.00000 0.00000 NSTEP = 1285000 TIME(PS) = 4570.000 TEMP(K) = 299.44 PRESS = -749.6 Etot = -11651.9007 EKtot = 2699.0862 EPtot = -14350.9869 BOND = 6.1203 ANGLE = 8.0047 DIHED = 18.2577 1-4 NB = 12.1417 1-4 EEL = 17.2059 VDWAALS = 1993.8729 EELEC = -16406.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.2954 VIRIAL = 2072.7653 VOLUME = 45935.1930 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.78912 0.00000 0.00000 wrapping first mol.: -35.78912 0.00000 0.00000 NSTEP = 1286000 TIME(PS) = 4572.000 TEMP(K) = 298.96 PRESS = -42.4 Etot = -11572.5696 EKtot = 2694.7573 EPtot = -14267.3269 BOND = 7.9010 ANGLE = 17.4254 DIHED = 17.6961 1-4 NB = 10.0899 1-4 EEL = 15.6260 VDWAALS = 2105.7885 EELEC = -16441.8539 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.6435 VIRIAL = 1407.6306 VOLUME = 45840.9740 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.72788 0.00000 0.00000 wrapping first mol.: -35.72788 0.00000 0.00000 NSTEP = 1287000 TIME(PS) = 4574.000 TEMP(K) = 296.29 PRESS = -312.1 Etot = -11581.8378 EKtot = 2670.7244 EPtot = -14252.5622 BOND = 6.0187 ANGLE = 18.5384 DIHED = 19.0089 1-4 NB = 12.9839 1-4 EEL = 17.8041 VDWAALS = 2044.0782 EELEC = -16370.9944 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.5731 VIRIAL = 1625.9049 VOLUME = 45606.5972 Density = 0.9902 ------------------------------------------------------------------------------ wrapping first mol.: -35.75037 0.00000 0.00000 wrapping first mol.: -35.75037 0.00000 0.00000 NSTEP = 1288000 TIME(PS) = 4576.000 TEMP(K) = 294.74 PRESS = 216.2 Etot = -11613.8962 EKtot = 2656.8013 EPtot = -14270.6975 BOND = 6.0381 ANGLE = 17.1583 DIHED = 18.4306 1-4 NB = 10.8105 1-4 EEL = 16.3013 VDWAALS = 2183.1299 EELEC = -16522.5662 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1306.1471 VIRIAL = 1092.8530 VOLUME = 45691.7218 Density = 0.9883 ------------------------------------------------------------------------------ wrapping first mol.: -35.73152 0.00000 0.00000 wrapping first mol.: -35.73152 0.00000 0.00000 NSTEP = 1289000 TIME(PS) = 4578.000 TEMP(K) = 294.07 PRESS = -309.3 Etot = -11750.5999 EKtot = 2650.7261 EPtot = -14401.3260 BOND = 3.1457 ANGLE = 18.0651 DIHED = 17.7874 1-4 NB = 11.4778 1-4 EEL = 16.7671 VDWAALS = 2110.0213 EELEC = -16578.5903 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.6288 VIRIAL = 1612.3015 VOLUME = 45620.5307 Density = 0.9899 ------------------------------------------------------------------------------ wrapping first mol.: -35.74889 0.00000 0.00000 wrapping first mol.: -35.74889 0.00000 0.00000 NSTEP = 1290000 TIME(PS) = 4580.000 TEMP(K) = 299.46 PRESS = 344.0 Etot = -11620.5009 EKtot = 2699.3018 EPtot = -14319.8027 BOND = 5.8103 ANGLE = 12.9503 DIHED = 17.3889 1-4 NB = 12.9659 1-4 EEL = 17.2255 VDWAALS = 2192.3347 EELEC = -16578.4782 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.7532 VIRIAL = 1009.4151 VOLUME = 45685.7963 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.77680 0.00000 0.00000 wrapping first mol.: -35.77680 0.00000 0.00000 NSTEP = 1291000 TIME(PS) = 4582.000 TEMP(K) = 304.83 PRESS = 72.7 Etot = -11529.9607 EKtot = 2747.6838 EPtot = -14277.6445 BOND = 6.7764 ANGLE = 19.3469 DIHED = 17.9994 1-4 NB = 11.5720 1-4 EEL = 17.8827 VDWAALS = 2121.6141 EELEC = -16472.8359 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1401.9319 VIRIAL = 1330.0151 VOLUME = 45793.4261 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.77519 0.00000 0.00000 wrapping first mol.: -35.77519 0.00000 0.00000 NSTEP = 1292000 TIME(PS) = 4584.000 TEMP(K) = 303.16 PRESS = -165.3 Etot = -11480.9792 EKtot = 2732.6414 EPtot = -14213.6205 BOND = 3.2138 ANGLE = 11.8897 DIHED = 18.0193 1-4 NB = 12.3006 1-4 EEL = 17.6045 VDWAALS = 2052.8046 EELEC = -16329.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.6618 VIRIAL = 1531.1162 VOLUME = 45787.7357 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.79112 0.00000 0.00000 wrapping first mol.: -35.79112 0.00000 0.00000 NSTEP = 1293000 TIME(PS) = 4586.000 TEMP(K) = 302.77 PRESS = 2.8 Etot = -11664.1744 EKtot = 2729.1362 EPtot = -14393.3106 BOND = 3.4720 ANGLE = 17.2390 DIHED = 17.4263 1-4 NB = 13.7749 1-4 EEL = 15.1045 VDWAALS = 2155.7724 EELEC = -16616.0998 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.2641 VIRIAL = 1348.4918 VOLUME = 45848.5768 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.79051 0.00000 0.00000 wrapping first mol.: -35.79051 0.00000 0.00000 NSTEP = 1294000 TIME(PS) = 4588.000 TEMP(K) = 299.06 PRESS = 7.4 Etot = -11523.4433 EKtot = 2695.6812 EPtot = -14219.1245 BOND = 7.4717 ANGLE = 16.0981 DIHED = 18.9397 1-4 NB = 8.8121 1-4 EEL = 16.7209 VDWAALS = 2068.8738 EELEC = -16356.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1314.3859 VIRIAL = 1307.0401 VOLUME = 45846.2193 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.76705 0.00000 0.00000 wrapping first mol.: -35.76705 0.00000 0.00000 NSTEP = 1295000 TIME(PS) = 4590.000 TEMP(K) = 302.49 PRESS = -13.0 Etot = -11555.4837 EKtot = 2726.6199 EPtot = -14282.1036 BOND = 2.6538 ANGLE = 15.5317 DIHED = 17.2146 1-4 NB = 12.1211 1-4 EEL = 16.8631 VDWAALS = 2100.8807 EELEC = -16447.3686 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1384.4150 VIRIAL = 1397.2752 VOLUME = 45756.1679 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.79608 0.00000 0.00000 wrapping first mol.: -35.79608 0.00000 0.00000 NSTEP = 1296000 TIME(PS) = 4592.000 TEMP(K) = 298.06 PRESS = 545.8 Etot = -11633.1702 EKtot = 2686.6775 EPtot = -14319.8477 BOND = 7.9668 ANGLE = 13.8499 DIHED = 18.9385 1-4 NB = 12.3884 1-4 EEL = 17.5667 VDWAALS = 2253.2181 EELEC = -16643.7760 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.0729 VIRIAL = 781.5567 VOLUME = 45866.5249 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.83994 0.00000 0.00000 wrapping first mol.: -35.83994 0.00000 0.00000 NSTEP = 1297000 TIME(PS) = 4594.000 TEMP(K) = 303.59 PRESS = -412.4 Etot = -11619.9443 EKtot = 2736.5498 EPtot = -14356.4941 BOND = 4.7917 ANGLE = 14.5874 DIHED = 18.2580 1-4 NB = 10.8081 1-4 EEL = 16.6915 VDWAALS = 2072.7368 EELEC = -16494.3676 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.2788 VIRIAL = 1760.1944 VOLUME = 46037.3061 Density = 0.9809 ------------------------------------------------------------------------------ wrapping first mol.: -35.82771 0.00000 0.00000 wrapping first mol.: -35.82771 0.00000 0.00000 NSTEP = 1298000 TIME(PS) = 4596.000 TEMP(K) = 308.28 PRESS = 207.2 Etot = -11445.8632 EKtot = 2778.7983 EPtot = -14224.6616 BOND = 6.1156 ANGLE = 17.1120 DIHED = 18.3868 1-4 NB = 12.8600 1-4 EEL = 16.7023 VDWAALS = 2142.7559 EELEC = -16438.5942 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.3548 VIRIAL = 1173.6225 VOLUME = 45988.9156 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: -35.80791 0.00000 0.00000 wrapping first mol.: -35.80791 0.00000 0.00000 NSTEP = 1299000 TIME(PS) = 4598.000 TEMP(K) = 294.31 PRESS = -0.8 Etot = -11606.1634 EKtot = 2652.8372 EPtot = -14259.0005 BOND = 6.5994 ANGLE = 17.0884 DIHED = 18.2209 1-4 NB = 11.0325 1-4 EEL = 15.5292 VDWAALS = 2116.8282 EELEC = -16444.2991 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1306.4706 VIRIAL = 1307.2907 VOLUME = 45913.1166 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.79109 0.00000 0.00000 wrapping first mol.: -35.79109 0.00000 0.00000 NSTEP = 1300000 TIME(PS) = 4600.000 TEMP(K) = 299.14 PRESS = 431.2 Etot = -11558.6702 EKtot = 2696.4297 EPtot = -14255.0999 BOND = 3.4407 ANGLE = 19.7835 DIHED = 18.1080 1-4 NB = 14.4101 1-4 EEL = 17.4949 VDWAALS = 2210.5508 EELEC = -16538.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.7516 VIRIAL = 896.9499 VOLUME = 45847.5801 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.80454 0.00000 0.00000 wrapping first mol.: -35.80454 0.00000 0.00000 NSTEP = 1301000 TIME(PS) = 4602.000 TEMP(K) = 299.75 PRESS = 3.1 Etot = -11633.6238 EKtot = 2701.9465 EPtot = -14335.5703 BOND = 3.0680 ANGLE = 15.2666 DIHED = 18.5110 1-4 NB = 12.9720 1-4 EEL = 15.9877 VDWAALS = 2153.5262 EELEC = -16554.9017 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.2221 VIRIAL = 1342.1121 VOLUME = 45900.1514 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.76996 0.00000 0.00000 wrapping first mol.: -35.76996 0.00000 0.00000 NSTEP = 1302000 TIME(PS) = 4604.000 TEMP(K) = 302.31 PRESS = 3.5 Etot = -11578.1202 EKtot = 2725.0193 EPtot = -14303.1395 BOND = 2.9323 ANGLE = 13.9963 DIHED = 18.7901 1-4 NB = 13.7901 1-4 EEL = 15.9031 VDWAALS = 2133.4431 EELEC = -16501.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.0718 VIRIAL = 1378.6541 VOLUME = 45767.3114 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.78125 0.00000 0.00000 wrapping first mol.: -35.78125 0.00000 0.00000 NSTEP = 1303000 TIME(PS) = 4606.000 TEMP(K) = 300.76 PRESS = -40.2 Etot = -11635.0362 EKtot = 2711.0249 EPtot = -14346.0611 BOND = 4.8542 ANGLE = 16.2876 DIHED = 18.1174 1-4 NB = 15.1377 1-4 EEL = 17.0077 VDWAALS = 2138.3640 EELEC = -16555.8297 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.8873 VIRIAL = 1418.6178 VOLUME = 45810.7291 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.74520 0.00000 0.00000 wrapping first mol.: -35.74520 0.00000 0.00000 NSTEP = 1304000 TIME(PS) = 4608.000 TEMP(K) = 298.60 PRESS = 111.7 Etot = -11659.9941 EKtot = 2691.5293 EPtot = -14351.5234 BOND = 5.8506 ANGLE = 14.4374 DIHED = 18.4515 1-4 NB = 10.6025 1-4 EEL = 17.0497 VDWAALS = 2140.3685 EELEC = -16558.2836 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.0839 VIRIAL = 1228.9120 VOLUME = 45672.1034 Density = 0.9887 ------------------------------------------------------------------------------ wrapping first mol.: -35.75404 0.00000 0.00000 wrapping first mol.: -35.75404 0.00000 0.00000 NSTEP = 1305000 TIME(PS) = 4610.000 TEMP(K) = 300.42 PRESS = 143.9 Etot = -11678.0487 EKtot = 2707.9902 EPtot = -14386.0389 BOND = 3.0003 ANGLE = 13.4356 DIHED = 18.1779 1-4 NB = 11.2684 1-4 EEL = 16.5466 VDWAALS = 2185.9495 EELEC = -16634.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.2606 VIRIAL = 1183.2467 VOLUME = 45705.9221 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: -35.78629 0.00000 0.00000 wrapping first mol.: -35.78629 0.00000 0.00000 NSTEP = 1306000 TIME(PS) = 4612.000 TEMP(K) = 292.47 PRESS = 309.6 Etot = -11624.8333 EKtot = 2636.2800 EPtot = -14261.1133 BOND = 3.0521 ANGLE = 13.3381 DIHED = 18.0699 1-4 NB = 12.1327 1-4 EEL = 15.8389 VDWAALS = 2185.8417 EELEC = -16509.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1275.0899 VIRIAL = 968.7520 VOLUME = 45829.3893 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.78620 0.00000 0.00000 wrapping first mol.: -35.78620 0.00000 0.00000 NSTEP = 1307000 TIME(PS) = 4614.000 TEMP(K) = 290.64 PRESS = -230.1 Etot = -11574.3793 EKtot = 2619.8022 EPtot = -14194.1816 BOND = 6.6569 ANGLE = 16.6070 DIHED = 17.5200 1-4 NB = 12.4235 1-4 EEL = 17.1878 VDWAALS = 2062.1074 EELEC = -16326.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.0735 VIRIAL = 1545.7939 VOLUME = 45830.1545 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.79660 0.00000 0.00000 wrapping first mol.: -35.79660 0.00000 0.00000 NSTEP = 1308000 TIME(PS) = 4616.000 TEMP(K) = 301.51 PRESS = 108.0 Etot = -11568.6039 EKtot = 2717.7439 EPtot = -14286.3478 BOND = 7.3418 ANGLE = 16.4008 DIHED = 18.8749 1-4 NB = 10.7420 1-4 EEL = 16.3698 VDWAALS = 2146.6780 EELEC = -16502.7550 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.1899 VIRIAL = 1232.2415 VOLUME = 45869.4375 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.79021 0.00000 0.00000 wrapping first mol.: -35.79021 0.00000 0.00000 NSTEP = 1309000 TIME(PS) = 4618.000 TEMP(K) = 292.60 PRESS = -13.8 Etot = -11637.5813 EKtot = 2637.5120 EPtot = -14275.0932 BOND = 3.5246 ANGLE = 13.0169 DIHED = 18.2606 1-4 NB = 12.1091 1-4 EEL = 16.9520 VDWAALS = 2124.4893 EELEC = -16463.4458 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.2674 VIRIAL = 1331.9692 VOLUME = 45845.1110 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.80908 0.00000 0.00000 wrapping first mol.: -35.80908 0.00000 0.00000 NSTEP = 1310000 TIME(PS) = 4620.000 TEMP(K) = 306.10 PRESS = 52.7 Etot = -11481.5239 EKtot = 2759.1995 EPtot = -14240.7234 BOND = 6.2361 ANGLE = 12.3255 DIHED = 18.5515 1-4 NB = 11.2090 1-4 EEL = 17.4115 VDWAALS = 2120.3364 EELEC = -16426.7935 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1400.7662 VIRIAL = 1348.5493 VOLUME = 45917.5286 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.80734 0.00000 0.00000 wrapping first mol.: -35.80734 0.00000 0.00000 NSTEP = 1311000 TIME(PS) = 4622.000 TEMP(K) = 293.85 PRESS = -104.6 Etot = -11648.5031 EKtot = 2648.7217 EPtot = -14297.2248 BOND = 2.1097 ANGLE = 12.0517 DIHED = 17.9642 1-4 NB = 12.1749 1-4 EEL = 16.9500 VDWAALS = 2108.4951 EELEC = -16466.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.5020 VIRIAL = 1443.2005 VOLUME = 45911.1648 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.83171 0.00000 0.00000 wrapping first mol.: -35.83171 0.00000 0.00000 NSTEP = 1312000 TIME(PS) = 4624.000 TEMP(K) = 305.97 PRESS = -46.9 Etot = -11459.4877 EKtot = 2757.9993 EPtot = -14217.4870 BOND = 3.6365 ANGLE = 15.8114 DIHED = 17.8294 1-4 NB = 11.6953 1-4 EEL = 17.0195 VDWAALS = 2088.9297 EELEC = -16372.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.9160 VIRIAL = 1426.4994 VOLUME = 46004.8594 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.79311 0.00000 0.00000 wrapping first mol.: -35.79311 0.00000 0.00000 NSTEP = 1313000 TIME(PS) = 4626.000 TEMP(K) = 302.34 PRESS = 90.0 Etot = -11631.9012 EKtot = 2725.2969 EPtot = -14357.1981 BOND = 6.6760 ANGLE = 12.3713 DIHED = 18.2061 1-4 NB = 12.7613 1-4 EEL = 16.5617 VDWAALS = 2162.3981 EELEC = -16586.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.2917 VIRIAL = 1249.1794 VOLUME = 45856.0398 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.77340 0.00000 0.00000 wrapping first mol.: -35.77340 0.00000 0.00000 NSTEP = 1314000 TIME(PS) = 4628.000 TEMP(K) = 305.57 PRESS = -233.4 Etot = -11540.1156 EKtot = 2754.3750 EPtot = -14294.4906 BOND = 7.4282 ANGLE = 15.0520 DIHED = 18.1038 1-4 NB = 10.9780 1-4 EEL = 17.5281 VDWAALS = 2066.0017 EELEC = -16429.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.0350 VIRIAL = 1600.7888 VOLUME = 45780.9894 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.84692 0.00000 0.00000 wrapping first mol.: -35.84692 0.00000 0.00000 NSTEP = 1315000 TIME(PS) = 4630.000 TEMP(K) = 296.52 PRESS = -418.8 Etot = -11514.4764 EKtot = 2672.7793 EPtot = -14187.2557 BOND = 5.1368 ANGLE = 21.5762 DIHED = 18.4702 1-4 NB = 11.1253 1-4 EEL = 16.6402 VDWAALS = 1993.3232 EELEC = -16253.5275 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.5707 VIRIAL = 1779.1429 VOLUME = 46064.2244 Density = 0.9803 ------------------------------------------------------------------------------ wrapping first mol.: -35.82377 0.00000 0.00000 wrapping first mol.: -35.82377 0.00000 0.00000 NSTEP = 1316000 TIME(PS) = 4632.000 TEMP(K) = 303.86 PRESS = 507.6 Etot = -11457.4175 EKtot = 2738.9573 EPtot = -14196.3748 BOND = 3.6057 ANGLE = 17.2044 DIHED = 18.8627 1-4 NB = 12.1142 1-4 EEL = 17.2876 VDWAALS = 2205.9647 EELEC = -16471.4140 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.9060 VIRIAL = 835.0106 VOLUME = 45973.1220 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.79381 0.00000 0.00000 wrapping first mol.: -35.79381 0.00000 0.00000 NSTEP = 1317000 TIME(PS) = 4634.000 TEMP(K) = 296.86 PRESS = 434.4 Etot = -11646.6250 EKtot = 2675.8728 EPtot = -14322.4978 BOND = 4.7719 ANGLE = 16.9342 DIHED = 17.8848 1-4 NB = 11.9704 1-4 EEL = 16.3855 VDWAALS = 2213.4841 EELEC = -16603.9286 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.7224 VIRIAL = 901.5899 VOLUME = 45858.0434 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.76235 0.00000 0.00000 wrapping first mol.: -35.76235 0.00000 0.00000 NSTEP = 1318000 TIME(PS) = 4636.000 TEMP(K) = 296.01 PRESS = 168.8 Etot = -11582.7904 EKtot = 2668.2300 EPtot = -14251.0204 BOND = 5.5848 ANGLE = 13.8014 DIHED = 19.2095 1-4 NB = 12.8231 1-4 EEL = 17.0694 VDWAALS = 2154.7052 EELEC = -16474.2139 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1299.0297 VIRIAL = 1132.3428 VOLUME = 45737.7601 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -35.75198 0.00000 0.00000 wrapping first mol.: -35.75198 0.00000 0.00000 NSTEP = 1319000 TIME(PS) = 4638.000 TEMP(K) = 304.61 PRESS = 202.9 Etot = -11657.5978 EKtot = 2745.7024 EPtot = -14403.3002 BOND = 1.7053 ANGLE = 18.8135 DIHED = 18.9344 1-4 NB = 12.3220 1-4 EEL = 16.2840 VDWAALS = 2201.5414 EELEC = -16672.9007 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.8939 VIRIAL = 1178.6656 VOLUME = 45697.9011 Density = 0.9882 ------------------------------------------------------------------------------ wrapping first mol.: -35.77755 0.00000 0.00000 wrapping first mol.: -35.77755 0.00000 0.00000 NSTEP = 1320000 TIME(PS) = 4640.000 TEMP(K) = 293.56 PRESS = -100.6 Etot = -11659.9039 EKtot = 2646.0779 EPtot = -14305.9818 BOND = 5.3680 ANGLE = 12.9484 DIHED = 17.8108 1-4 NB = 12.6225 1-4 EEL = 17.4684 VDWAALS = 2097.3885 EELEC = -16469.5883 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.1016 VIRIAL = 1464.5413 VOLUME = 45796.6470 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.80714 0.00000 0.00000 wrapping first mol.: -35.80714 0.00000 0.00000 NSTEP = 1321000 TIME(PS) = 4642.000 TEMP(K) = 297.57 PRESS = 188.9 Etot = -11600.5317 EKtot = 2682.2319 EPtot = -14282.7637 BOND = 4.1245 ANGLE = 12.8348 DIHED = 17.9308 1-4 NB = 14.7517 1-4 EEL = 18.4099 VDWAALS = 2163.3453 EELEC = -16514.1605 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.8725 VIRIAL = 1154.5998 VOLUME = 45909.7956 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.76810 0.00000 0.00000 wrapping first mol.: -35.76810 0.00000 0.00000 NSTEP = 1322000 TIME(PS) = 4644.000 TEMP(K) = 297.24 PRESS = -16.5 Etot = -11584.7605 EKtot = 2679.3044 EPtot = -14264.0650 BOND = 9.0635 ANGLE = 10.4467 DIHED = 16.7590 1-4 NB = 9.8557 1-4 EEL = 18.6932 VDWAALS = 2108.8891 EELEC = -16437.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.2573 VIRIAL = 1359.5457 VOLUME = 45760.2174 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.78033 0.00000 0.00000 wrapping first mol.: -35.78033 0.00000 0.00000 NSTEP = 1323000 TIME(PS) = 4646.000 TEMP(K) = 300.69 PRESS = 464.2 Etot = -11617.7432 EKtot = 2710.4094 EPtot = -14328.1526 BOND = 5.4883 ANGLE = 11.3290 DIHED = 17.5553 1-4 NB = 12.6682 1-4 EEL = 17.7902 VDWAALS = 2223.1576 EELEC = -16616.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.8318 VIRIAL = 879.6889 VOLUME = 45806.1849 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.79259 0.00000 0.00000 wrapping first mol.: -35.79259 0.00000 0.00000 NSTEP = 1324000 TIME(PS) = 4648.000 TEMP(K) = 306.01 PRESS = 24.4 Etot = -11548.5936 EKtot = 2758.3596 EPtot = -14306.9532 BOND = 7.0019 ANGLE = 13.4980 DIHED = 16.9094 1-4 NB = 10.1362 1-4 EEL = 18.4491 VDWAALS = 2125.9062 EELEC = -16498.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.3025 VIRIAL = 1343.1375 VOLUME = 45854.1814 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.77306 0.00000 0.00000 wrapping first mol.: -35.77306 0.00000 0.00000 NSTEP = 1325000 TIME(PS) = 4650.000 TEMP(K) = 298.58 PRESS = 49.9 Etot = -11621.2999 EKtot = 2691.4099 EPtot = -14312.7098 BOND = 2.9318 ANGLE = 17.7993 DIHED = 17.4260 1-4 NB = 15.1790 1-4 EEL = 18.7436 VDWAALS = 2133.8775 EELEC = -16518.6669 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.7875 VIRIAL = 1316.4465 VOLUME = 45779.1256 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.81350 0.00000 0.00000 wrapping first mol.: -35.81350 0.00000 0.00000 NSTEP = 1326000 TIME(PS) = 4652.000 TEMP(K) = 298.67 PRESS = -168.2 Etot = -11521.3659 EKtot = 2692.2019 EPtot = -14213.5678 BOND = 6.3210 ANGLE = 18.2575 DIHED = 17.9539 1-4 NB = 9.4173 1-4 EEL = 16.1953 VDWAALS = 2059.1668 EELEC = -16340.8797 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.6573 VIRIAL = 1505.5017 VOLUME = 45935.0011 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.83436 0.00000 0.00000 wrapping first mol.: -35.83436 0.00000 0.00000 NSTEP = 1327000 TIME(PS) = 4654.000 TEMP(K) = 304.69 PRESS = -297.9 Etot = -11523.0756 EKtot = 2746.4219 EPtot = -14269.4974 BOND = 11.2657 ANGLE = 17.4218 DIHED = 18.7554 1-4 NB = 9.7413 1-4 EEL = 17.2602 VDWAALS = 2065.4651 EELEC = -16409.4069 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.7909 VIRIAL = 1650.7722 VOLUME = 46015.5786 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.82587 0.00000 0.00000 wrapping first mol.: -35.82587 0.00000 0.00000 NSTEP = 1328000 TIME(PS) = 4656.000 TEMP(K) = 299.41 PRESS = -77.5 Etot = -11553.2723 EKtot = 2698.8113 EPtot = -14252.0836 BOND = 7.0498 ANGLE = 11.9734 DIHED = 18.0897 1-4 NB = 11.9884 1-4 EEL = 17.9564 VDWAALS = 2120.4313 EELEC = -16439.5725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.8500 VIRIAL = 1397.7952 VOLUME = 45982.4063 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.81943 0.00000 0.00000 wrapping first mol.: -35.81943 0.00000 0.00000 NSTEP = 1329000 TIME(PS) = 4658.000 TEMP(K) = 302.03 PRESS = 117.3 Etot = -11612.5415 EKtot = 2722.5029 EPtot = -14335.0444 BOND = 4.7931 ANGLE = 14.6655 DIHED = 17.2896 1-4 NB = 12.6700 1-4 EEL = 17.6898 VDWAALS = 2175.7154 EELEC = -16577.8678 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.6875 VIRIAL = 1239.2673 VOLUME = 45957.2067 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.80208 0.00000 0.00000 wrapping first mol.: -35.80208 0.00000 0.00000 NSTEP = 1330000 TIME(PS) = 4660.000 TEMP(K) = 308.90 PRESS = -241.3 Etot = -11386.1034 EKtot = 2784.3921 EPtot = -14170.4955 BOND = 6.1413 ANGLE = 21.9522 DIHED = 18.0577 1-4 NB = 12.0476 1-4 EEL = 17.5270 VDWAALS = 2033.0188 EELEC = -16279.2400 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.1185 VIRIAL = 1629.1954 VOLUME = 45891.2247 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.76889 0.00000 0.00000 wrapping first mol.: -35.76889 0.00000 0.00000 NSTEP = 1331000 TIME(PS) = 4662.000 TEMP(K) = 297.42 PRESS = 165.7 Etot = -11601.7280 EKtot = 2680.9492 EPtot = -14282.6772 BOND = 4.3261 ANGLE = 11.9807 DIHED = 17.2598 1-4 NB = 12.8670 1-4 EEL = 18.3963 VDWAALS = 2156.3047 EELEC = -16503.8118 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.6597 VIRIAL = 1160.9688 VOLUME = 45762.8610 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.75605 0.00000 0.00000 wrapping first mol.: -35.75605 0.00000 0.00000 NSTEP = 1332000 TIME(PS) = 4664.000 TEMP(K) = 300.29 PRESS = 423.0 Etot = -11564.6635 EKtot = 2706.8169 EPtot = -14271.4803 BOND = 5.1537 ANGLE = 15.6053 DIHED = 17.1337 1-4 NB = 12.7262 1-4 EEL = 17.7646 VDWAALS = 2197.3487 EELEC = -16537.2126 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.7408 VIRIAL = 923.2679 VOLUME = 45713.0757 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: -35.79623 0.00000 0.00000 wrapping first mol.: -35.79623 0.00000 0.00000 NSTEP = 1333000 TIME(PS) = 4666.000 TEMP(K) = 299.62 PRESS = -216.0 Etot = -11638.1806 EKtot = 2700.7598 EPtot = -14338.9403 BOND = 7.1008 ANGLE = 15.6030 DIHED = 17.9676 1-4 NB = 12.0774 1-4 EEL = 16.5978 VDWAALS = 2100.8597 EELEC = -16509.1466 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.8254 VIRIAL = 1569.7777 VOLUME = 45868.6617 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.84791 0.00000 0.00000 wrapping first mol.: -35.84791 0.00000 0.00000 NSTEP = 1334000 TIME(PS) = 4668.000 TEMP(K) = 302.19 PRESS = -392.3 Etot = -11626.5100 EKtot = 2723.9004 EPtot = -14350.4103 BOND = 3.4509 ANGLE = 14.3023 DIHED = 16.9610 1-4 NB = 10.2912 1-4 EEL = 17.2093 VDWAALS = 2096.6907 EELEC = -16509.3159 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.5557 VIRIAL = 1731.7349 VOLUME = 46067.9777 Density = 0.9802 ------------------------------------------------------------------------------ wrapping first mol.: -35.79120 0.00000 0.00000 wrapping first mol.: -35.79120 0.00000 0.00000 NSTEP = 1335000 TIME(PS) = 4670.000 TEMP(K) = 303.19 PRESS = 63.8 Etot = -11613.5997 EKtot = 2732.8999 EPtot = -14346.4996 BOND = 4.3773 ANGLE = 13.9105 DIHED = 17.8947 1-4 NB = 11.8349 1-4 EEL = 17.3869 VDWAALS = 2172.1907 EELEC = -16584.0945 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.9492 VIRIAL = 1288.7648 VOLUME = 45848.7556 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.75773 0.00000 0.00000 wrapping first mol.: -35.75773 0.00000 0.00000 NSTEP = 1336000 TIME(PS) = 4672.000 TEMP(K) = 305.66 PRESS = 101.6 Etot = -11500.2634 EKtot = 2755.2012 EPtot = -14255.4646 BOND = 6.5246 ANGLE = 14.1866 DIHED = 17.9192 1-4 NB = 9.7796 1-4 EEL = 15.6698 VDWAALS = 2109.9985 EELEC = -16429.5429 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1396.4518 VIRIAL = 1296.1406 VOLUME = 45720.1824 Density = 0.9877 ------------------------------------------------------------------------------ wrapping first mol.: -35.75992 0.00000 0.00000 wrapping first mol.: -35.75992 0.00000 0.00000 NSTEP = 1337000 TIME(PS) = 4674.000 TEMP(K) = 299.78 PRESS = 19.6 Etot = -11566.0417 EKtot = 2702.2097 EPtot = -14268.2514 BOND = 5.6677 ANGLE = 16.5122 DIHED = 17.7822 1-4 NB = 13.5197 1-4 EEL = 16.4636 VDWAALS = 2112.1727 EELEC = -16450.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.6189 VIRIAL = 1339.2982 VOLUME = 45728.7308 Density = 0.9875 ------------------------------------------------------------------------------ wrapping first mol.: -35.78235 0.00000 0.00000 wrapping first mol.: -35.78235 0.00000 0.00000 NSTEP = 1338000 TIME(PS) = 4676.000 TEMP(K) = 306.10 PRESS = 327.6 Etot = -11595.6169 EKtot = 2759.1267 EPtot = -14354.7436 BOND = 2.4562 ANGLE = 9.9904 DIHED = 18.0122 1-4 NB = 12.3846 1-4 EEL = 17.0006 VDWAALS = 2211.8871 EELEC = -16626.4748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.7673 VIRIAL = 1041.7251 VOLUME = 45814.1976 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.82318 0.00000 0.00000 wrapping first mol.: -35.82318 0.00000 0.00000 NSTEP = 1339000 TIME(PS) = 4678.000 TEMP(K) = 305.68 PRESS = -144.8 Etot = -11537.2773 EKtot = 2755.3345 EPtot = -14292.6118 BOND = 7.6914 ANGLE = 17.5740 DIHED = 17.9473 1-4 NB = 12.0707 1-4 EEL = 16.8728 VDWAALS = 2089.8012 EELEC = -16454.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1392.7662 VIRIAL = 1536.5241 VOLUME = 45972.2049 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.82934 0.00000 0.00000 wrapping first mol.: -35.82934 0.00000 0.00000 NSTEP = 1340000 TIME(PS) = 4680.000 TEMP(K) = 299.98 PRESS = 202.2 Etot = -11629.3214 EKtot = 2704.0249 EPtot = -14333.3463 BOND = 3.5872 ANGLE = 10.6606 DIHED = 18.2762 1-4 NB = 11.4375 1-4 EEL = 16.9755 VDWAALS = 2181.9334 EELEC = -16576.2166 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.6621 VIRIAL = 1151.8900 VOLUME = 45995.1984 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.81492 0.00000 0.00000 wrapping first mol.: -35.81492 0.00000 0.00000 NSTEP = 1341000 TIME(PS) = 4682.000 TEMP(K) = 298.57 PRESS = 251.6 Etot = -11596.3292 EKtot = 2691.2983 EPtot = -14287.6275 BOND = 1.9851 ANGLE = 14.0691 DIHED = 19.4325 1-4 NB = 11.9833 1-4 EEL = 16.4496 VDWAALS = 2188.0905 EELEC = -16539.6376 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.9181 VIRIAL = 1136.4041 VOLUME = 45939.6008 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.80743 0.00000 0.00000 wrapping first mol.: -35.80743 0.00000 0.00000 NSTEP = 1342000 TIME(PS) = 4684.000 TEMP(K) = 300.37 PRESS = 454.9 Etot = -11572.3535 EKtot = 2707.5181 EPtot = -14279.8716 BOND = 12.4482 ANGLE = 12.6425 DIHED = 18.5537 1-4 NB = 9.2664 1-4 EEL = 16.7031 VDWAALS = 2220.9730 EELEC = -16570.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.0670 VIRIAL = 885.1907 VOLUME = 45910.3671 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.80692 0.00000 0.00000 wrapping first mol.: -35.80692 0.00000 0.00000 NSTEP = 1343000 TIME(PS) = 4686.000 TEMP(K) = 308.75 PRESS = -452.0 Etot = -11514.7878 EKtot = 2783.0667 EPtot = -14297.8544 BOND = 2.7433 ANGLE = 14.0924 DIHED = 18.8530 1-4 NB = 12.1832 1-4 EEL = 15.6155 VDWAALS = 2035.7615 EELEC = -16397.1034 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.0882 VIRIAL = 1818.1227 VOLUME = 45910.2442 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.83452 0.00000 0.00000 wrapping first mol.: -35.83452 0.00000 0.00000 NSTEP = 1344000 TIME(PS) = 4688.000 TEMP(K) = 298.29 PRESS = -4.5 Etot = -11535.1106 EKtot = 2688.7219 EPtot = -14223.8325 BOND = 3.5213 ANGLE = 18.9298 DIHED = 17.1347 1-4 NB = 10.9992 1-4 EEL = 16.1569 VDWAALS = 2093.2924 EELEC = -16383.8669 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.4494 VIRIAL = 1373.9483 VOLUME = 46015.5691 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.84924 0.00000 0.00000 wrapping first mol.: -35.84924 0.00000 0.00000 NSTEP = 1345000 TIME(PS) = 4690.000 TEMP(K) = 299.10 PRESS = 507.7 Etot = -11518.4483 EKtot = 2696.0977 EPtot = -14214.5459 BOND = 3.8173 ANGLE = 16.0076 DIHED = 17.6393 1-4 NB = 11.3320 1-4 EEL = 16.7436 VDWAALS = 2218.1227 EELEC = -16498.2085 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.5877 VIRIAL = 830.5948 VOLUME = 46071.2613 Density = 0.9802 ------------------------------------------------------------------------------ wrapping first mol.: -35.82636 0.00000 0.00000 wrapping first mol.: -35.82636 0.00000 0.00000 NSTEP = 1346000 TIME(PS) = 4692.000 TEMP(K) = 299.15 PRESS = -504.7 Etot = -11569.1708 EKtot = 2696.4785 EPtot = -14265.6493 BOND = 3.7408 ANGLE = 13.6063 DIHED = 19.6157 1-4 NB = 13.0582 1-4 EEL = 16.6412 VDWAALS = 2025.7395 EELEC = -16358.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.8124 VIRIAL = 1806.9514 VOLUME = 45985.1649 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.83722 0.00000 0.00000 wrapping first mol.: -35.83722 0.00000 0.00000 NSTEP = 1347000 TIME(PS) = 4694.000 TEMP(K) = 303.70 PRESS = -242.9 Etot = -11507.0507 EKtot = 2737.5664 EPtot = -14244.6172 BOND = 4.9729 ANGLE = 19.4281 DIHED = 18.9672 1-4 NB = 12.2528 1-4 EEL = 16.6790 VDWAALS = 2078.0403 EELEC = -16394.9573 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.8362 VIRIAL = 1566.1733 VOLUME = 46026.4518 Density = 0.9811 ------------------------------------------------------------------------------ wrapping first mol.: -35.78625 0.00000 0.00000 wrapping first mol.: -35.78625 0.00000 0.00000 NSTEP = 1348000 TIME(PS) = 4696.000 TEMP(K) = 292.22 PRESS = -345.3 Etot = -11693.6940 EKtot = 2634.0518 EPtot = -14327.7457 BOND = 5.2570 ANGLE = 14.6471 DIHED = 18.2115 1-4 NB = 10.8850 1-4 EEL = 16.9972 VDWAALS = 2064.2932 EELEC = -16458.0367 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1296.6683 VIRIAL = 1638.3385 VOLUME = 45830.5744 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.81557 0.00000 0.00000 wrapping first mol.: -35.81557 0.00000 0.00000 NSTEP = 1349000 TIME(PS) = 4698.000 TEMP(K) = 298.60 PRESS = -439.5 Etot = -11628.2961 EKtot = 2691.5176 EPtot = -14319.8137 BOND = 4.2479 ANGLE = 12.9337 DIHED = 17.8352 1-4 NB = 11.5450 1-4 EEL = 17.4000 VDWAALS = 2064.9904 EELEC = -16448.7658 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.1906 VIRIAL = 1749.1327 VOLUME = 45943.5160 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.79144 0.00000 0.00000 wrapping first mol.: -35.79144 0.00000 0.00000 NSTEP = 1350000 TIME(PS) = 4700.000 TEMP(K) = 303.20 PRESS = -30.5 Etot = -11569.1648 EKtot = 2732.9907 EPtot = -14302.1556 BOND = 2.8628 ANGLE = 12.3358 DIHED = 19.4925 1-4 NB = 11.9382 1-4 EEL = 15.4349 VDWAALS = 2109.3524 EELEC = -16473.5721 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.7373 VIRIAL = 1398.9748 VOLUME = 45849.8775 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.77235 0.00000 0.00000 wrapping first mol.: -35.77235 0.00000 0.00000 NSTEP = 1351000 TIME(PS) = 4702.000 TEMP(K) = 296.73 PRESS = -697.1 Etot = -11579.1536 EKtot = 2674.6675 EPtot = -14253.8211 BOND = 2.9870 ANGLE = 16.7143 DIHED = 18.3685 1-4 NB = 12.0918 1-4 EEL = 16.3950 VDWAALS = 1977.5855 EELEC = -16297.9632 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.1235 VIRIAL = 2032.1472 VOLUME = 45777.9250 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.73739 0.00000 0.00000 wrapping first mol.: -35.73739 0.00000 0.00000 NSTEP = 1352000 TIME(PS) = 4704.000 TEMP(K) = 300.79 PRESS = 245.0 Etot = -11622.4056 EKtot = 2711.2798 EPtot = -14333.6854 BOND = 5.9874 ANGLE = 10.4865 DIHED = 17.0504 1-4 NB = 10.5884 1-4 EEL = 17.4972 VDWAALS = 2200.1124 EELEC = -16595.4078 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.5107 VIRIAL = 1091.0467 VOLUME = 45641.9174 Density = 0.9894 ------------------------------------------------------------------------------ wrapping first mol.: -35.79307 0.00000 0.00000 wrapping first mol.: -35.79307 0.00000 0.00000 NSTEP = 1353000 TIME(PS) = 4706.000 TEMP(K) = 296.76 PRESS = 300.0 Etot = -11626.4335 EKtot = 2674.9846 EPtot = -14301.4181 BOND = 5.8015 ANGLE = 14.8783 DIHED = 17.0707 1-4 NB = 10.1489 1-4 EEL = 17.2047 VDWAALS = 2184.0971 EELEC = -16550.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.5819 VIRIAL = 1051.6015 VOLUME = 45855.4727 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.77488 0.00000 0.00000 wrapping first mol.: -35.77488 0.00000 0.00000 NSTEP = 1354000 TIME(PS) = 4708.000 TEMP(K) = 304.02 PRESS = -173.0 Etot = -11630.6852 EKtot = 2740.3889 EPtot = -14371.0742 BOND = 3.8339 ANGLE = 16.7527 DIHED = 17.3936 1-4 NB = 10.9172 1-4 EEL = 17.3705 VDWAALS = 2100.9087 EELEC = -16538.2508 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.4209 VIRIAL = 1556.4914 VOLUME = 45786.5575 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.81964 0.00000 0.00000 wrapping first mol.: -35.81964 0.00000 0.00000 NSTEP = 1355000 TIME(PS) = 4710.000 TEMP(K) = 294.10 PRESS = -428.3 Etot = -11591.1704 EKtot = 2650.9509 EPtot = -14242.1213 BOND = 4.8365 ANGLE = 13.6024 DIHED = 17.3617 1-4 NB = 11.0798 1-4 EEL = 17.3821 VDWAALS = 2024.7047 EELEC = -16331.0885 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.4096 VIRIAL = 1750.4083 VOLUME = 45959.1329 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.81039 0.00000 0.00000 wrapping first mol.: -35.81039 0.00000 0.00000 NSTEP = 1356000 TIME(PS) = 4712.000 TEMP(K) = 301.73 PRESS = -139.9 Etot = -11541.6141 EKtot = 2719.7778 EPtot = -14261.3919 BOND = 7.0935 ANGLE = 13.1986 DIHED = 17.2771 1-4 NB = 10.9361 1-4 EEL = 18.2141 VDWAALS = 2105.5284 EELEC = -16433.6398 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.9880 VIRIAL = 1476.7176 VOLUME = 45922.9668 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.84203 0.00000 0.00000 wrapping first mol.: -35.84203 0.00000 0.00000 NSTEP = 1357000 TIME(PS) = 4714.000 TEMP(K) = 287.58 PRESS = -546.7 Etot = -11747.8070 EKtot = 2592.2488 EPtot = -14340.0558 BOND = 2.1860 ANGLE = 14.2525 DIHED = 17.1697 1-4 NB = 14.0667 1-4 EEL = 18.7212 VDWAALS = 2059.2636 EELEC = -16465.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1290.3317 VIRIAL = 1833.8778 VOLUME = 46045.6158 Density = 0.9807 ------------------------------------------------------------------------------ wrapping first mol.: -35.78701 0.00000 0.00000 wrapping first mol.: -35.78701 0.00000 0.00000 NSTEP = 1358000 TIME(PS) = 4716.000 TEMP(K) = 298.33 PRESS = 383.3 Etot = -11611.2214 EKtot = 2689.1191 EPtot = -14300.3405 BOND = 3.5464 ANGLE = 13.4784 DIHED = 17.9217 1-4 NB = 12.4302 1-4 EEL = 16.4689 VDWAALS = 2213.7869 EELEC = -16577.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.3913 VIRIAL = 949.0761 VOLUME = 45832.0154 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.86130 0.00000 0.00000 wrapping first mol.: -35.86130 0.00000 0.00000 NSTEP = 1359000 TIME(PS) = 4718.000 TEMP(K) = 292.96 PRESS = -83.5 Etot = -11596.7651 EKtot = 2640.6824 EPtot = -14237.4474 BOND = 8.7555 ANGLE = 15.5126 DIHED = 17.7370 1-4 NB = 11.2777 1-4 EEL = 16.4374 VDWAALS = 2129.2469 EELEC = -16436.4145 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.8187 VIRIAL = 1396.9265 VOLUME = 46118.9850 Density = 0.9792 ------------------------------------------------------------------------------ wrapping first mol.: -35.80759 0.00000 0.00000 wrapping first mol.: -35.80759 0.00000 0.00000 NSTEP = 1360000 TIME(PS) = 4720.000 TEMP(K) = 292.72 PRESS = -558.6 Etot = -11688.1521 EKtot = 2638.5620 EPtot = -14326.7141 BOND = 4.4814 ANGLE = 13.1630 DIHED = 17.6515 1-4 NB = 11.1942 1-4 EEL = 15.8840 VDWAALS = 2038.2643 EELEC = -16427.3525 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.4146 VIRIAL = 1879.1654 VOLUME = 45913.0447 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.83111 0.00000 0.00000 wrapping first mol.: -35.83111 0.00000 0.00000 NSTEP = 1361000 TIME(PS) = 4722.000 TEMP(K) = 302.20 PRESS = -17.3 Etot = -11562.9514 EKtot = 2723.9819 EPtot = -14286.9333 BOND = 5.5064 ANGLE = 11.4086 DIHED = 17.6443 1-4 NB = 9.8040 1-4 EEL = 15.5580 VDWAALS = 2143.0034 EELEC = -16489.8579 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.6843 VIRIAL = 1374.8791 VOLUME = 46002.4876 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.84105 0.00000 0.00000 wrapping first mol.: -35.84105 0.00000 0.00000 NSTEP = 1362000 TIME(PS) = 4724.000 TEMP(K) = 304.02 PRESS = 901.6 Etot = -11466.8787 EKtot = 2740.4341 EPtot = -14207.3128 BOND = 6.6073 ANGLE = 13.0371 DIHED = 18.2393 1-4 NB = 10.7307 1-4 EEL = 16.2038 VDWAALS = 2276.7975 EELEC = -16548.9284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.8851 VIRIAL = 479.6495 VOLUME = 46038.8873 Density = 0.9809 ------------------------------------------------------------------------------ wrapping first mol.: -35.85072 0.00000 0.00000 wrapping first mol.: -35.85072 0.00000 0.00000 NSTEP = 1363000 TIME(PS) = 4726.000 TEMP(K) = 304.23 PRESS = -42.9 Etot = -11615.8802 EKtot = 2742.2749 EPtot = -14358.1551 BOND = 2.5903 ANGLE = 15.6818 DIHED = 17.8191 1-4 NB = 12.0841 1-4 EEL = 16.5326 VDWAALS = 2167.8670 EELEC = -16590.7299 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.0941 VIRIAL = 1411.7665 VOLUME = 46078.1063 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: -35.83418 0.00000 0.00000 wrapping first mol.: -35.83418 0.00000 0.00000 NSTEP = 1364000 TIME(PS) = 4728.000 TEMP(K) = 294.40 PRESS = -320.3 Etot = -11607.6458 EKtot = 2653.7004 EPtot = -14261.3462 BOND = 4.8361 ANGLE = 19.3932 DIHED = 17.6074 1-4 NB = 12.0658 1-4 EEL = 15.7541 VDWAALS = 2063.7138 EELEC = -16394.7167 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1300.7950 VIRIAL = 1619.0166 VOLUME = 46014.9095 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.80906 0.00000 0.00000 wrapping first mol.: -35.80906 0.00000 0.00000 NSTEP = 1365000 TIME(PS) = 4730.000 TEMP(K) = 303.46 PRESS = -85.5 Etot = -11594.2085 EKtot = 2735.3516 EPtot = -14329.5601 BOND = 5.2278 ANGLE = 13.4765 DIHED = 18.3239 1-4 NB = 11.3289 1-4 EEL = 16.8767 VDWAALS = 2132.8271 EELEC = -16527.6210 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.6408 VIRIAL = 1417.4036 VOLUME = 45917.7460 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.76744 0.00000 0.00000 wrapping first mol.: -35.76744 0.00000 0.00000 NSTEP = 1366000 TIME(PS) = 4732.000 TEMP(K) = 301.97 PRESS = 52.1 Etot = -11567.6028 EKtot = 2721.9099 EPtot = -14289.5127 BOND = 5.8107 ANGLE = 16.1294 DIHED = 18.1736 1-4 NB = 11.8031 1-4 EEL = 16.5580 VDWAALS = 2140.2897 EELEC = -16498.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.8261 VIRIAL = 1321.3691 VOLUME = 45757.5364 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.75382 0.00000 0.00000 wrapping first mol.: -35.75382 0.00000 0.00000 NSTEP = 1367000 TIME(PS) = 4734.000 TEMP(K) = 298.99 PRESS = -81.4 Etot = -11650.5790 EKtot = 2695.0488 EPtot = -14345.6278 BOND = 5.1243 ANGLE = 16.3768 DIHED = 18.2176 1-4 NB = 9.8175 1-4 EEL = 16.5350 VDWAALS = 2121.6053 EELEC = -16533.3043 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.8249 VIRIAL = 1442.1656 VOLUME = 45705.5525 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: -35.80687 0.00000 0.00000 wrapping first mol.: -35.80687 0.00000 0.00000 NSTEP = 1368000 TIME(PS) = 4736.000 TEMP(K) = 306.91 PRESS = -68.6 Etot = -11471.9761 EKtot = 2766.4622 EPtot = -14238.4383 BOND = 4.7780 ANGLE = 12.1223 DIHED = 18.0377 1-4 NB = 11.0914 1-4 EEL = 16.8615 VDWAALS = 2077.1831 EELEC = -16378.5123 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.3398 VIRIAL = 1439.3060 VOLUME = 45909.2808 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.77815 0.00000 0.00000 wrapping first mol.: -35.77815 0.00000 0.00000 NSTEP = 1369000 TIME(PS) = 4738.000 TEMP(K) = 304.47 PRESS = -152.0 Etot = -11547.2360 EKtot = 2744.4814 EPtot = -14291.7174 BOND = 5.9534 ANGLE = 12.1462 DIHED = 18.9044 1-4 NB = 11.3878 1-4 EEL = 17.1821 VDWAALS = 2101.2290 EELEC = -16458.5203 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.4332 VIRIAL = 1497.7152 VOLUME = 45799.0654 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.82364 0.00000 0.00000 wrapping first mol.: -35.82364 0.00000 0.00000 NSTEP = 1370000 TIME(PS) = 4740.000 TEMP(K) = 301.02 PRESS = 315.4 Etot = -11571.1711 EKtot = 2713.3965 EPtot = -14284.5676 BOND = 3.1314 ANGLE = 19.1427 DIHED = 18.0898 1-4 NB = 12.8126 1-4 EEL = 15.9645 VDWAALS = 2197.9116 EELEC = -16551.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.9842 VIRIAL = 1047.9536 VOLUME = 45973.0093 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.84363 0.00000 0.00000 wrapping first mol.: -35.84363 0.00000 0.00000 NSTEP = 1371000 TIME(PS) = 4742.000 TEMP(K) = 304.02 PRESS = -132.8 Etot = -11523.8848 EKtot = 2740.3835 EPtot = -14264.2684 BOND = 3.0919 ANGLE = 12.4869 DIHED = 19.1130 1-4 NB = 13.8796 1-4 EEL = 16.5056 VDWAALS = 2100.9331 EELEC = -16430.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.2417 VIRIAL = 1470.2943 VOLUME = 46050.9376 Density = 0.9806 ------------------------------------------------------------------------------ wrapping first mol.: -35.81537 0.00000 0.00000 wrapping first mol.: -35.81537 0.00000 0.00000 NSTEP = 1372000 TIME(PS) = 4744.000 TEMP(K) = 305.10 PRESS = -61.4 Etot = -11608.0600 EKtot = 2750.1045 EPtot = -14358.1645 BOND = 3.5271 ANGLE = 18.1375 DIHED = 17.8645 1-4 NB = 10.2893 1-4 EEL = 15.5612 VDWAALS = 2150.1507 EELEC = -16573.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.1808 VIRIAL = 1443.1177 VOLUME = 45941.9484 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.82229 0.00000 0.00000 wrapping first mol.: -35.82229 0.00000 0.00000 NSTEP = 1373000 TIME(PS) = 4746.000 TEMP(K) = 297.87 PRESS = 12.2 Etot = -11541.6532 EKtot = 2684.9836 EPtot = -14226.6369 BOND = 7.4772 ANGLE = 18.7605 DIHED = 17.9761 1-4 NB = 12.0590 1-4 EEL = 16.3870 VDWAALS = 2112.9489 EELEC = -16412.2455 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.5007 VIRIAL = 1355.4041 VOLUME = 45968.4343 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.79469 0.00000 0.00000 wrapping first mol.: -35.79469 0.00000 0.00000 NSTEP = 1374000 TIME(PS) = 4748.000 TEMP(K) = 300.07 PRESS = 307.5 Etot = -11499.1670 EKtot = 2704.7737 EPtot = -14203.9407 BOND = 5.4242 ANGLE = 17.8177 DIHED = 16.6628 1-4 NB = 9.7548 1-4 EEL = 16.8353 VDWAALS = 2159.4474 EELEC = -16429.8830 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.3550 VIRIAL = 1033.8792 VOLUME = 45861.6528 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.81333 0.00000 0.00000 wrapping first mol.: -35.81333 0.00000 0.00000 NSTEP = 1375000 TIME(PS) = 4750.000 TEMP(K) = 308.75 PRESS = 250.4 Etot = -11475.2800 EKtot = 2783.0457 EPtot = -14258.3256 BOND = 2.9190 ANGLE = 13.0761 DIHED = 18.2165 1-4 NB = 12.3051 1-4 EEL = 16.8880 VDWAALS = 2151.4594 EELEC = -16473.1898 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1420.6660 VIRIAL = 1172.3691 VOLUME = 45933.4575 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.78881 0.00000 0.00000 wrapping first mol.: -35.78881 0.00000 0.00000 NSTEP = 1376000 TIME(PS) = 4752.000 TEMP(K) = 306.84 PRESS = -49.2 Etot = -11547.7201 EKtot = 2765.8506 EPtot = -14313.5707 BOND = 8.5582 ANGLE = 11.0378 DIHED = 18.1394 1-4 NB = 12.5081 1-4 EEL = 17.0649 VDWAALS = 2092.6522 EELEC = -16473.5313 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1387.3487 VIRIAL = 1436.0302 VOLUME = 45839.7951 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.76738 0.00000 0.00000 wrapping first mol.: -35.76738 0.00000 0.00000 NSTEP = 1377000 TIME(PS) = 4754.000 TEMP(K) = 301.55 PRESS = 245.0 Etot = -11511.1959 EKtot = 2718.1272 EPtot = -14229.3231 BOND = 6.6434 ANGLE = 14.6865 DIHED = 18.8687 1-4 NB = 11.8856 1-4 EEL = 17.6647 VDWAALS = 2146.1937 EELEC = -16445.2657 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.4600 VIRIAL = 1109.4405 VOLUME = 45756.8998 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.79042 0.00000 0.00000 wrapping first mol.: -35.79042 0.00000 0.00000 NSTEP = 1378000 TIME(PS) = 4756.000 TEMP(K) = 305.60 PRESS = 128.8 Etot = -11505.9914 EKtot = 2754.6099 EPtot = -14260.6012 BOND = 2.2628 ANGLE = 15.1492 DIHED = 17.6685 1-4 NB = 12.6156 1-4 EEL = 16.9401 VDWAALS = 2130.6948 EELEC = -16455.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.6556 VIRIAL = 1234.1556 VOLUME = 45845.6091 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.80847 0.00000 0.00000 wrapping first mol.: -35.80847 0.00000 0.00000 NSTEP = 1379000 TIME(PS) = 4758.000 TEMP(K) = 307.60 PRESS = -121.4 Etot = -11522.3924 EKtot = 2772.7134 EPtot = -14295.1058 BOND = 3.3304 ANGLE = 14.3297 DIHED = 18.1935 1-4 NB = 12.9465 1-4 EEL = 16.7593 VDWAALS = 2090.9236 EELEC = -16451.5887 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.4382 VIRIAL = 1498.7933 VOLUME = 45915.5374 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.78703 0.00000 0.00000 wrapping first mol.: -35.78703 0.00000 0.00000 NSTEP = 1380000 TIME(PS) = 4760.000 TEMP(K) = 300.14 PRESS = 163.4 Etot = -11521.9926 EKtot = 2705.4272 EPtot = -14227.4199 BOND = 13.0328 ANGLE = 13.1213 DIHED = 18.2404 1-4 NB = 9.7661 1-4 EEL = 17.7730 VDWAALS = 2129.0486 EELEC = -16428.4021 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.9358 VIRIAL = 1193.2550 VOLUME = 45832.5369 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.72827 0.00000 0.00000 wrapping first mol.: -35.72827 0.00000 0.00000 NSTEP = 1381000 TIME(PS) = 4762.000 TEMP(K) = 295.91 PRESS = -43.2 Etot = -11605.3400 EKtot = 2667.2695 EPtot = -14272.6096 BOND = 3.7819 ANGLE = 17.1738 DIHED = 17.8422 1-4 NB = 11.8736 1-4 EEL = 16.8167 VDWAALS = 2091.0358 EELEC = -16431.1336 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.3141 VIRIAL = 1397.8149 VOLUME = 45607.5660 Density = 0.9901 ------------------------------------------------------------------------------ wrapping first mol.: -35.79207 0.00000 0.00000 wrapping first mol.: -35.79207 0.00000 0.00000 NSTEP = 1382000 TIME(PS) = 4764.000 TEMP(K) = 304.28 PRESS = 561.1 Etot = -11499.0061 EKtot = 2742.7917 EPtot = -14241.7978 BOND = 4.3679 ANGLE = 14.5833 DIHED = 18.9617 1-4 NB = 12.2325 1-4 EEL = 17.1244 VDWAALS = 2211.1427 EELEC = -16520.2103 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1401.3637 VIRIAL = 845.8420 VOLUME = 45851.0985 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.81984 0.00000 0.00000 wrapping first mol.: -35.81984 0.00000 0.00000 NSTEP = 1383000 TIME(PS) = 4766.000 TEMP(K) = 297.87 PRESS = 91.7 Etot = -11593.3265 EKtot = 2685.0083 EPtot = -14278.3348 BOND = 4.6220 ANGLE = 12.9328 DIHED = 18.3657 1-4 NB = 10.0488 1-4 EEL = 17.0538 VDWAALS = 2154.6518 EELEC = -16496.0095 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.9447 VIRIAL = 1247.9995 VOLUME = 45958.8483 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.83453 0.00000 0.00000 wrapping first mol.: -35.83453 0.00000 0.00000 NSTEP = 1384000 TIME(PS) = 4768.000 TEMP(K) = 295.68 PRESS = 76.4 Etot = -11594.2512 EKtot = 2665.2744 EPtot = -14259.5256 BOND = 6.4601 ANGLE = 10.6004 DIHED = 17.4755 1-4 NB = 10.2535 1-4 EEL = 15.7268 VDWAALS = 2140.4279 EELEC = -16460.4698 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1291.8550 VIRIAL = 1215.9627 VOLUME = 46015.4396 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.80642 0.00000 0.00000 wrapping first mol.: -35.80642 0.00000 0.00000 NSTEP = 1385000 TIME(PS) = 4770.000 TEMP(K) = 305.35 PRESS = 476.9 Etot = -11542.7516 EKtot = 2752.3635 EPtot = -14295.1151 BOND = 3.4208 ANGLE = 18.4211 DIHED = 17.7163 1-4 NB = 12.0081 1-4 EEL = 16.3790 VDWAALS = 2229.8688 EELEC = -16592.9292 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.2055 VIRIAL = 909.5229 VOLUME = 45906.4145 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.85117 0.00000 0.00000 wrapping first mol.: -35.85117 0.00000 0.00000 NSTEP = 1386000 TIME(PS) = 4772.000 TEMP(K) = 297.49 PRESS = -243.9 Etot = -11610.5972 EKtot = 2681.5598 EPtot = -14292.1571 BOND = 2.7857 ANGLE = 15.0855 DIHED = 17.5402 1-4 NB = 11.0787 1-4 EEL = 17.6233 VDWAALS = 2104.0158 EELEC = -16460.2862 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.0320 VIRIAL = 1544.6765 VOLUME = 46080.2454 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: -35.82040 0.00000 0.00000 wrapping first mol.: -35.82040 0.00000 0.00000 NSTEP = 1387000 TIME(PS) = 4774.000 TEMP(K) = 292.41 PRESS = -496.1 Etot = -11609.2291 EKtot = 2635.7737 EPtot = -14245.0028 BOND = 6.4913 ANGLE = 17.2949 DIHED = 18.0257 1-4 NB = 10.5577 1-4 EEL = 17.0739 VDWAALS = 2027.8300 EELEC = -16342.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.1076 VIRIAL = 1807.4653 VOLUME = 45962.2261 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -35.83295 0.00000 0.00000 wrapping first mol.: -35.83295 0.00000 0.00000 NSTEP = 1388000 TIME(PS) = 4776.000 TEMP(K) = 297.47 PRESS = -285.8 Etot = -11602.0012 EKtot = 2681.3293 EPtot = -14283.3305 BOND = 6.0865 ANGLE = 13.3227 DIHED = 18.7254 1-4 NB = 11.5930 1-4 EEL = 16.0494 VDWAALS = 2062.7112 EELEC = -16411.8187 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.5332 VIRIAL = 1610.4551 VOLUME = 46010.0899 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.81621 0.00000 0.00000 wrapping first mol.: -35.81621 0.00000 0.00000 NSTEP = 1389000 TIME(PS) = 4778.000 TEMP(K) = 303.03 PRESS = 292.4 Etot = -11523.9940 EKtot = 2731.4695 EPtot = -14255.4635 BOND = 5.4626 ANGLE = 16.9794 DIHED = 17.8224 1-4 NB = 11.8820 1-4 EEL = 16.5662 VDWAALS = 2154.5549 EELEC = -16478.7310 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.4253 VIRIAL = 1093.3357 VOLUME = 45944.4672 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.85043 0.00000 0.00000 wrapping first mol.: -35.85043 0.00000 0.00000 NSTEP = 1390000 TIME(PS) = 4780.000 TEMP(K) = 298.45 PRESS = 64.1 Etot = -11515.0148 EKtot = 2690.2183 EPtot = -14205.2331 BOND = 2.7364 ANGLE = 15.5223 DIHED = 20.0532 1-4 NB = 13.8164 1-4 EEL = 15.8720 VDWAALS = 2135.3300 EELEC = -16408.5634 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.6093 VIRIAL = 1302.8509 VOLUME = 46076.7737 Density = 0.9801 ------------------------------------------------------------------------------ wrapping first mol.: -35.83073 0.00000 0.00000 wrapping first mol.: -35.83073 0.00000 0.00000 NSTEP = 1391000 TIME(PS) = 4782.000 TEMP(K) = 297.19 PRESS = -235.8 Etot = -11572.5475 EKtot = 2678.8657 EPtot = -14251.4132 BOND = 4.7606 ANGLE = 13.3346 DIHED = 17.7893 1-4 NB = 11.1794 1-4 EEL = 17.1727 VDWAALS = 2070.9779 EELEC = -16386.6276 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.8640 VIRIAL = 1567.0210 VOLUME = 46001.4554 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: -35.84962 0.00000 0.00000 wrapping first mol.: -35.84962 0.00000 0.00000 NSTEP = 1392000 TIME(PS) = 4784.000 TEMP(K) = 301.47 PRESS = 17.6 Etot = -11547.6361 EKtot = 2717.4453 EPtot = -14265.0814 BOND = 5.9988 ANGLE = 10.9578 DIHED = 17.2629 1-4 NB = 13.7316 1-4 EEL = 16.1242 VDWAALS = 2119.7993 EELEC = -16448.9561 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.5410 VIRIAL = 1316.0428 VOLUME = 46073.7254 Density = 0.9801 ------------------------------------------------------------------------------ wrapping first mol.: -35.80213 0.00000 0.00000 wrapping first mol.: -35.80213 0.00000 0.00000 NSTEP = 1393000 TIME(PS) = 4786.000 TEMP(K) = 302.55 PRESS = -249.0 Etot = -11621.2973 EKtot = 2727.1809 EPtot = -14348.4782 BOND = 4.2555 ANGLE = 12.5142 DIHED = 18.7842 1-4 NB = 12.4960 1-4 EEL = 16.5933 VDWAALS = 2105.5887 EELEC = -16518.7100 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.1289 VIRIAL = 1610.8074 VOLUME = 45891.4128 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.82210 0.00000 0.00000 wrapping first mol.: -35.82210 0.00000 0.00000 NSTEP = 1394000 TIME(PS) = 4788.000 TEMP(K) = 297.44 PRESS = -661.6 Etot = -11552.6779 EKtot = 2681.1338 EPtot = -14233.8116 BOND = 3.9789 ANGLE = 13.6519 DIHED = 18.2071 1-4 NB = 11.4415 1-4 EEL = 16.0403 VDWAALS = 1985.1409 EELEC = -16282.2722 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.8540 VIRIAL = 2006.5549 VOLUME = 45969.0796 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.79747 0.00000 0.00000 wrapping first mol.: -35.79747 0.00000 0.00000 NSTEP = 1395000 TIME(PS) = 4790.000 TEMP(K) = 294.38 PRESS = -23.6 Etot = -11611.4235 EKtot = 2653.5298 EPtot = -14264.9533 BOND = 2.1452 ANGLE = 17.9590 DIHED = 18.1329 1-4 NB = 15.5753 1-4 EEL = 16.3849 VDWAALS = 2133.5494 EELEC = -16468.6999 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1281.4468 VIRIAL = 1304.8612 VOLUME = 45873.0300 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.80948 0.00000 0.00000 wrapping first mol.: -35.80948 0.00000 0.00000 NSTEP = 1396000 TIME(PS) = 4792.000 TEMP(K) = 299.07 PRESS = 219.6 Etot = -11567.9231 EKtot = 2695.8289 EPtot = -14263.7520 BOND = 2.7047 ANGLE = 16.8789 DIHED = 18.1804 1-4 NB = 12.7109 1-4 EEL = 15.9540 VDWAALS = 2168.9372 EELEC = -16499.1181 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.7899 VIRIAL = 1096.0284 VOLUME = 45918.7117 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.78837 0.00000 0.00000 wrapping first mol.: -35.78837 0.00000 0.00000 NSTEP = 1397000 TIME(PS) = 4794.000 TEMP(K) = 298.36 PRESS = 211.5 Etot = -11487.7569 EKtot = 2689.3772 EPtot = -14177.1341 BOND = 4.4485 ANGLE = 15.4974 DIHED = 17.4437 1-4 NB = 12.8923 1-4 EEL = 15.6970 VDWAALS = 2117.4365 EELEC = -16360.5497 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.5237 VIRIAL = 1136.1712 VOLUME = 45837.5636 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.75860 0.00000 0.00000 wrapping first mol.: -35.75860 0.00000 0.00000 NSTEP = 1398000 TIME(PS) = 4796.000 TEMP(K) = 294.15 PRESS = -19.7 Etot = -11613.7690 EKtot = 2651.4026 EPtot = -14265.1716 BOND = 5.5194 ANGLE = 13.0291 DIHED = 18.2774 1-4 NB = 11.7321 1-4 EEL = 17.3949 VDWAALS = 2113.7579 EELEC = -16444.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.8700 VIRIAL = 1322.3648 VOLUME = 45723.7512 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -35.78193 0.00000 0.00000 wrapping first mol.: -35.78193 0.00000 0.00000 NSTEP = 1399000 TIME(PS) = 4798.000 TEMP(K) = 301.29 PRESS = -361.8 Etot = -11580.2487 EKtot = 2715.8318 EPtot = -14296.0805 BOND = 5.6664 ANGLE = 20.5229 DIHED = 17.8870 1-4 NB = 11.7070 1-4 EEL = 17.3885 VDWAALS = 2064.1197 EELEC = -16433.3719 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.0004 VIRIAL = 1729.8778 VOLUME = 45813.9915 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.79419 0.00000 0.00000 wrapping first mol.: -35.79419 0.00000 0.00000 NSTEP = 1400000 TIME(PS) = 4800.000 TEMP(K) = 306.55 PRESS = 31.0 Etot = -11610.7279 EKtot = 2763.1890 EPtot = -14373.9169 BOND = 5.4539 ANGLE = 17.8963 DIHED = 17.3945 1-4 NB = 11.1893 1-4 EEL = 16.6372 VDWAALS = 2151.5451 EELEC = -16594.0332 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1404.1886 VIRIAL = 1373.4788 VOLUME = 45860.3278 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.75637 0.00000 0.00000 wrapping first mol.: -35.75637 0.00000 0.00000 NSTEP = 1401000 TIME(PS) = 4802.000 TEMP(K) = 292.96 PRESS = 225.9 Etot = -11677.4132 EKtot = 2640.7053 EPtot = -14318.1186 BOND = 4.9298 ANGLE = 11.3505 DIHED = 17.3918 1-4 NB = 11.7050 1-4 EEL = 18.5713 VDWAALS = 2185.9313 EELEC = -16567.9981 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1280.3529 VIRIAL = 1057.3545 VOLUME = 45714.6901 Density = 0.9878 ------------------------------------------------------------------------------ wrapping first mol.: -35.75331 0.00000 0.00000 wrapping first mol.: -35.75331 0.00000 0.00000 NSTEP = 1402000 TIME(PS) = 4804.000 TEMP(K) = 305.19 PRESS = -199.6 Etot = -11581.1636 EKtot = 2750.9407 EPtot = -14332.1043 BOND = 4.0418 ANGLE = 18.7420 DIHED = 17.3259 1-4 NB = 14.5456 1-4 EEL = 17.5078 VDWAALS = 2087.1850 EELEC = -16491.4524 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.2461 VIRIAL = 1560.2050 VOLUME = 45703.8391 Density = 0.9881 ------------------------------------------------------------------------------ wrapping first mol.: -35.78781 0.00000 0.00000 wrapping first mol.: -35.78781 0.00000 0.00000 NSTEP = 1403000 TIME(PS) = 4806.000 TEMP(K) = 295.33 PRESS = 378.4 Etot = -11657.1760 EKtot = 2662.0491 EPtot = -14319.2251 BOND = 4.1774 ANGLE = 19.5261 DIHED = 19.1610 1-4 NB = 12.0819 1-4 EEL = 18.0242 VDWAALS = 2207.0610 EELEC = -16599.2567 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.4371 VIRIAL = 985.9740 VOLUME = 45835.0848 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.79906 0.00000 0.00000 wrapping first mol.: -35.79906 0.00000 0.00000 NSTEP = 1404000 TIME(PS) = 4808.000 TEMP(K) = 302.71 PRESS = -1.4 Etot = -11594.1372 EKtot = 2728.5823 EPtot = -14322.7195 BOND = 7.6180 ANGLE = 12.7721 DIHED = 17.1031 1-4 NB = 10.3011 1-4 EEL = 16.7090 VDWAALS = 2149.2543 EELEC = -16536.4771 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.7783 VIRIAL = 1345.2066 VOLUME = 45879.1134 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.76890 0.00000 0.00000 wrapping first mol.: -35.76890 0.00000 0.00000 NSTEP = 1405000 TIME(PS) = 4810.000 TEMP(K) = 304.07 PRESS = -73.5 Etot = -11624.7167 EKtot = 2740.8718 EPtot = -14365.5886 BOND = 2.1317 ANGLE = 11.5645 DIHED = 17.6391 1-4 NB = 13.5870 1-4 EEL = 17.9232 VDWAALS = 2127.9550 EELEC = -16556.3891 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.6423 VIRIAL = 1428.2451 VOLUME = 45763.4020 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.73264 0.00000 0.00000 wrapping first mol.: -35.73264 0.00000 0.00000 NSTEP = 1406000 TIME(PS) = 4812.000 TEMP(K) = 302.51 PRESS = -11.1 Etot = -11495.1418 EKtot = 2726.7795 EPtot = -14221.9213 BOND = 2.8705 ANGLE = 20.8870 DIHED = 18.1424 1-4 NB = 13.0028 1-4 EEL = 17.2090 VDWAALS = 2083.2620 EELEC = -16377.2950 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.4316 VIRIAL = 1348.3351 VOLUME = 45624.2110 Density = 0.9898 ------------------------------------------------------------------------------ wrapping first mol.: -35.76089 0.00000 0.00000 wrapping first mol.: -35.76089 0.00000 0.00000 NSTEP = 1407000 TIME(PS) = 4814.000 TEMP(K) = 299.92 PRESS = 163.7 Etot = -11549.1652 EKtot = 2703.4937 EPtot = -14252.6589 BOND = 12.5471 ANGLE = 11.4212 DIHED = 17.7639 1-4 NB = 7.7557 1-4 EEL = 16.1193 VDWAALS = 2138.8200 EELEC = -16457.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.8434 VIRIAL = 1189.1739 VOLUME = 45732.1784 Density = 0.9874 ------------------------------------------------------------------------------ wrapping first mol.: -35.73893 0.00000 0.00000 wrapping first mol.: -35.73893 0.00000 0.00000 NSTEP = 1408000 TIME(PS) = 4816.000 TEMP(K) = 304.84 PRESS = 31.1 Etot = -11609.3876 EKtot = 2747.7935 EPtot = -14357.1811 BOND = 11.2080 ANGLE = 19.5135 DIHED = 17.7705 1-4 NB = 8.9026 1-4 EEL = 16.8978 VDWAALS = 2149.5732 EELEC = -16581.0465 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.2225 VIRIAL = 1307.5997 VOLUME = 45648.2446 Density = 0.9893 ------------------------------------------------------------------------------ wrapping first mol.: -35.80370 0.00000 0.00000 wrapping first mol.: -35.80370 0.00000 0.00000 NSTEP = 1409000 TIME(PS) = 4818.000 TEMP(K) = 305.17 PRESS = 220.8 Etot = -11530.4997 EKtot = 2750.7783 EPtot = -14281.2780 BOND = 4.0897 ANGLE = 15.4063 DIHED = 17.9910 1-4 NB = 12.3981 1-4 EEL = 16.6787 VDWAALS = 2173.9643 EELEC = -16521.8061 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.5487 VIRIAL = 1151.7302 VOLUME = 45896.4731 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.79482 0.00000 0.00000 wrapping first mol.: -35.79482 0.00000 0.00000 NSTEP = 1410000 TIME(PS) = 4820.000 TEMP(K) = 300.63 PRESS = 476.1 Etot = -11586.9149 EKtot = 2709.8167 EPtot = -14296.7315 BOND = 10.4156 ANGLE = 17.4729 DIHED = 17.9869 1-4 NB = 10.5521 1-4 EEL = 15.2013 VDWAALS = 2212.2576 EELEC = -16580.6179 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.4727 VIRIAL = 882.0701 VOLUME = 45861.8310 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.80400 0.00000 0.00000 wrapping first mol.: -35.80400 0.00000 0.00000 NSTEP = 1411000 TIME(PS) = 4822.000 TEMP(K) = 305.55 PRESS = -324.3 Etot = -11566.9808 EKtot = 2754.1675 EPtot = -14321.1483 BOND = 4.7773 ANGLE = 19.1043 DIHED = 18.3677 1-4 NB = 11.3986 1-4 EEL = 17.4622 VDWAALS = 2081.5939 EELEC = -16473.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1404.5541 VIRIAL = 1725.9551 VOLUME = 45898.7460 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.75944 0.00000 0.00000 wrapping first mol.: -35.75944 0.00000 0.00000 NSTEP = 1412000 TIME(PS) = 4824.000 TEMP(K) = 299.22 PRESS = -320.5 Etot = -11656.1770 EKtot = 2697.1628 EPtot = -14353.3399 BOND = 4.3168 ANGLE = 13.5016 DIHED = 18.1805 1-4 NB = 11.3696 1-4 EEL = 15.4888 VDWAALS = 2073.0107 EELEC = -16489.2078 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.9978 VIRIAL = 1674.4685 VOLUME = 45727.5794 Density = 0.9875 ------------------------------------------------------------------------------ wrapping first mol.: -35.79818 0.00000 0.00000 wrapping first mol.: -35.79818 0.00000 0.00000 NSTEP = 1413000 TIME(PS) = 4826.000 TEMP(K) = 302.19 PRESS = -121.4 Etot = -11600.0995 EKtot = 2723.9194 EPtot = -14324.0189 BOND = 2.2537 ANGLE = 15.5156 DIHED = 17.8762 1-4 NB = 13.6530 1-4 EEL = 15.8165 VDWAALS = 2125.2837 EELEC = -16514.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.0656 VIRIAL = 1464.2937 VOLUME = 45875.9673 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.84692 0.00000 0.00000 wrapping first mol.: -35.84692 0.00000 0.00000 NSTEP = 1414000 TIME(PS) = 4828.000 TEMP(K) = 287.08 PRESS = -429.4 Etot = -11671.3571 EKtot = 2587.7234 EPtot = -14259.0805 BOND = 8.0967 ANGLE = 16.2953 DIHED = 19.1112 1-4 NB = 10.4814 1-4 EEL = 16.1646 VDWAALS = 2030.3486 EELEC = -16359.5783 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.1454 VIRIAL = 1746.2478 VOLUME = 46064.2272 Density = 0.9803 ------------------------------------------------------------------------------ wrapping first mol.: -35.82897 0.00000 0.00000 wrapping first mol.: -35.82897 0.00000 0.00000 NSTEP = 1415000 TIME(PS) = 4830.000 TEMP(K) = 302.73 PRESS = 177.8 Etot = -11527.3915 EKtot = 2728.8130 EPtot = -14256.2044 BOND = 4.4943 ANGLE = 11.4528 DIHED = 16.8943 1-4 NB = 10.7381 1-4 EEL = 17.1177 VDWAALS = 2150.7539 EELEC = -16467.6556 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.8789 VIRIAL = 1201.3386 VOLUME = 45993.8114 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.81801 0.00000 0.00000 wrapping first mol.: -35.81801 0.00000 0.00000 NSTEP = 1416000 TIME(PS) = 4832.000 TEMP(K) = 291.91 PRESS = 53.7 Etot = -11615.8860 EKtot = 2631.2705 EPtot = -14247.1565 BOND = 5.3982 ANGLE = 13.4847 DIHED = 17.0914 1-4 NB = 11.4757 1-4 EEL = 17.3490 VDWAALS = 2125.6149 EELEC = -16437.5703 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1298.6577 VIRIAL = 1245.3867 VOLUME = 45951.8708 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.82202 0.00000 0.00000 wrapping first mol.: -35.82202 0.00000 0.00000 NSTEP = 1417000 TIME(PS) = 4834.000 TEMP(K) = 300.62 PRESS = 255.1 Etot = -11501.4451 EKtot = 2709.7585 EPtot = -14211.2037 BOND = 4.3914 ANGLE = 11.5833 DIHED = 17.9791 1-4 NB = 11.0984 1-4 EEL = 18.0444 VDWAALS = 2154.2627 EELEC = -16428.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.8546 VIRIAL = 1094.6616 VOLUME = 45966.9183 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.78701 0.00000 0.00000 wrapping first mol.: -35.78701 0.00000 0.00000 NSTEP = 1418000 TIME(PS) = 4836.000 TEMP(K) = 298.88 PRESS = -132.6 Etot = -11532.6958 EKtot = 2694.1067 EPtot = -14226.8025 BOND = 4.4107 ANGLE = 17.4657 DIHED = 17.9361 1-4 NB = 12.2736 1-4 EEL = 18.1817 VDWAALS = 2075.6425 EELEC = -16372.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.5636 VIRIAL = 1485.7673 VOLUME = 45833.0745 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.75133 0.00000 0.00000 wrapping first mol.: -35.75133 0.00000 0.00000 NSTEP = 1419000 TIME(PS) = 4838.000 TEMP(K) = 302.82 PRESS = 155.7 Etot = -11488.4314 EKtot = 2729.6067 EPtot = -14218.0381 BOND = 2.9833 ANGLE = 16.3687 DIHED = 17.4948 1-4 NB = 12.7658 1-4 EEL = 17.2276 VDWAALS = 2116.9599 EELEC = -16401.8382 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.8745 VIRIAL = 1209.2274 VOLUME = 45695.5080 Density = 0.9882 ------------------------------------------------------------------------------ wrapping first mol.: -35.78053 0.00000 0.00000 wrapping first mol.: -35.78053 0.00000 0.00000 NSTEP = 1420000 TIME(PS) = 4840.000 TEMP(K) = 296.44 PRESS = -74.6 Etot = -11475.9743 EKtot = 2672.0505 EPtot = -14148.0249 BOND = 3.7426 ANGLE = 16.1480 DIHED = 18.6777 1-4 NB = 11.2082 1-4 EEL = 18.4610 VDWAALS = 2047.0357 EELEC = -16263.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.9819 VIRIAL = 1394.7883 VOLUME = 45808.0582 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.82906 0.00000 0.00000 wrapping first mol.: -35.82906 0.00000 0.00000 NSTEP = 1421000 TIME(PS) = 4842.000 TEMP(K) = 302.78 PRESS = 234.3 Etot = -11599.9119 EKtot = 2729.2251 EPtot = -14329.1370 BOND = 6.9192 ANGLE = 12.3645 DIHED = 17.8049 1-4 NB = 10.9913 1-4 EEL = 18.0354 VDWAALS = 2207.1799 EELEC = -16602.4323 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.3191 VIRIAL = 1097.6795 VOLUME = 45994.0651 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.79442 0.00000 0.00000 wrapping first mol.: -35.79442 0.00000 0.00000 NSTEP = 1422000 TIME(PS) = 4844.000 TEMP(K) = 301.87 PRESS = -180.6 Etot = -11578.7949 EKtot = 2720.9907 EPtot = -14299.7857 BOND = 2.2100 ANGLE = 18.2243 DIHED = 17.6384 1-4 NB = 13.1879 1-4 EEL = 17.2177 VDWAALS = 2068.6373 EELEC = -16436.9013 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.6652 VIRIAL = 1535.5105 VOLUME = 45861.6179 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.83320 0.00000 0.00000 wrapping first mol.: -35.83320 0.00000 0.00000 NSTEP = 1423000 TIME(PS) = 4846.000 TEMP(K) = 299.26 PRESS = -3.8 Etot = -11610.8744 EKtot = 2697.4626 EPtot = -14308.3371 BOND = 6.0337 ANGLE = 13.7015 DIHED = 17.5792 1-4 NB = 10.4650 1-4 EEL = 16.4754 VDWAALS = 2155.5709 EELEC = -16528.1628 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.4633 VIRIAL = 1343.2472 VOLUME = 46010.4837 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.87361 0.00000 0.00000 wrapping first mol.: -35.87361 0.00000 0.00000 NSTEP = 1424000 TIME(PS) = 4848.000 TEMP(K) = 298.83 PRESS = 122.9 Etot = -11536.4197 EKtot = 2693.6404 EPtot = -14230.0600 BOND = 7.9520 ANGLE = 14.7682 DIHED = 17.6907 1-4 NB = 9.7684 1-4 EEL = 16.4846 VDWAALS = 2149.5280 EELEC = -16446.2521 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.2354 VIRIAL = 1233.7496 VOLUME = 46166.0602 Density = 0.9782 ------------------------------------------------------------------------------ wrapping first mol.: -35.86217 0.00000 0.00000 wrapping first mol.: -35.86217 0.00000 0.00000 NSTEP = 1425000 TIME(PS) = 4850.000 TEMP(K) = 292.13 PRESS = -230.7 Etot = -11630.3418 EKtot = 2633.2012 EPtot = -14263.5429 BOND = 3.4600 ANGLE = 13.2463 DIHED = 18.6908 1-4 NB = 12.5030 1-4 EEL = 17.3305 VDWAALS = 2107.8464 EELEC = -16436.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1306.6783 VIRIAL = 1536.4234 VOLUME = 46122.6433 Density = 0.9791 ------------------------------------------------------------------------------ wrapping first mol.: -35.85775 0.00000 0.00000 wrapping first mol.: -35.85775 0.00000 0.00000 NSTEP = 1426000 TIME(PS) = 4852.000 TEMP(K) = 296.01 PRESS = -29.8 Etot = -11584.2319 EKtot = 2668.1890 EPtot = -14252.4208 BOND = 9.0923 ANGLE = 13.7107 DIHED = 17.9286 1-4 NB = 10.3652 1-4 EEL = 16.2889 VDWAALS = 2128.9069 EELEC = -16448.7134 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.7775 VIRIAL = 1341.4618 VOLUME = 46105.1864 Density = 0.9795 ------------------------------------------------------------------------------ wrapping first mol.: -35.81169 0.00000 0.00000 wrapping first mol.: -35.81169 0.00000 0.00000 NSTEP = 1427000 TIME(PS) = 4854.000 TEMP(K) = 302.44 PRESS = -131.1 Etot = -11513.3604 EKtot = 2726.2017 EPtot = -14239.5621 BOND = 9.0600 ANGLE = 15.4600 DIHED = 18.1613 1-4 NB = 10.9888 1-4 EEL = 16.9982 VDWAALS = 2076.1175 EELEC = -16386.3479 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.3483 VIRIAL = 1506.3065 VOLUME = 45927.9557 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.82286 0.00000 0.00000 wrapping first mol.: -35.82286 0.00000 0.00000 NSTEP = 1428000 TIME(PS) = 4856.000 TEMP(K) = 300.58 PRESS = 17.6 Etot = -11624.9176 EKtot = 2709.3613 EPtot = -14334.2789 BOND = 4.5313 ANGLE = 14.7615 DIHED = 17.8225 1-4 NB = 12.1796 1-4 EEL = 16.0789 VDWAALS = 2159.0015 EELEC = -16558.6543 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.3375 VIRIAL = 1353.8678 VOLUME = 45970.6210 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.81124 0.00000 0.00000 wrapping first mol.: -35.81124 0.00000 0.00000 NSTEP = 1429000 TIME(PS) = 4858.000 TEMP(K) = 306.29 PRESS = -471.9 Etot = -11625.2512 EKtot = 2760.8535 EPtot = -14386.1047 BOND = 5.9350 ANGLE = 18.5701 DIHED = 17.3764 1-4 NB = 11.6438 1-4 EEL = 17.4264 VDWAALS = 2077.2970 EELEC = -16534.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1403.8463 VIRIAL = 1871.8313 VOLUME = 45926.9035 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.80602 0.00000 0.00000 wrapping first mol.: -35.80602 0.00000 0.00000 NSTEP = 1430000 TIME(PS) = 4860.000 TEMP(K) = 298.21 PRESS = -68.4 Etot = -11585.3878 EKtot = 2688.0286 EPtot = -14273.4164 BOND = 3.6557 ANGLE = 15.9610 DIHED = 17.5023 1-4 NB = 14.2192 1-4 EEL = 17.6067 VDWAALS = 2124.6477 EELEC = -16467.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.3611 VIRIAL = 1406.1273 VOLUME = 45906.0099 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.80768 0.00000 0.00000 wrapping first mol.: -35.80768 0.00000 0.00000 NSTEP = 1431000 TIME(PS) = 4862.000 TEMP(K) = 298.37 PRESS = 4.0 Etot = -11548.2928 EKtot = 2689.5161 EPtot = -14237.8089 BOND = 8.1344 ANGLE = 12.8210 DIHED = 19.5265 1-4 NB = 13.5356 1-4 EEL = 16.7537 VDWAALS = 2115.1389 EELEC = -16423.7191 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.8837 VIRIAL = 1301.9397 VOLUME = 45912.2545 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.78466 0.00000 0.00000 wrapping first mol.: -35.78466 0.00000 0.00000 NSTEP = 1432000 TIME(PS) = 4864.000 TEMP(K) = 295.75 PRESS = -97.0 Etot = -11703.8030 EKtot = 2665.8979 EPtot = -14369.7009 BOND = 3.0342 ANGLE = 11.9911 DIHED = 17.2335 1-4 NB = 13.3202 1-4 EEL = 17.4216 VDWAALS = 2137.9191 EELEC = -16570.6207 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1290.0673 VIRIAL = 1386.0056 VOLUME = 45823.9529 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.75883 0.00000 0.00000 wrapping first mol.: -35.75883 0.00000 0.00000 NSTEP = 1433000 TIME(PS) = 4866.000 TEMP(K) = 294.44 PRESS = -205.3 Etot = -11614.5961 EKtot = 2654.0444 EPtot = -14268.6405 BOND = 3.5035 ANGLE = 16.5372 DIHED = 17.8156 1-4 NB = 12.0330 1-4 EEL = 17.0847 VDWAALS = 2076.6409 EELEC = -16412.2554 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.9894 VIRIAL = 1516.6828 VOLUME = 45725.0293 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -35.77382 0.00000 0.00000 wrapping first mol.: -35.77382 0.00000 0.00000 NSTEP = 1434000 TIME(PS) = 4868.000 TEMP(K) = 304.19 PRESS = -83.6 Etot = -11499.8205 EKtot = 2741.9050 EPtot = -14241.7255 BOND = 3.7427 ANGLE = 13.5216 DIHED = 18.6434 1-4 NB = 10.6711 1-4 EEL = 16.6929 VDWAALS = 2085.6172 EELEC = -16390.6144 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.9648 VIRIAL = 1454.6512 VOLUME = 45782.3174 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.73415 0.00000 0.00000 wrapping first mol.: -35.73415 0.00000 0.00000 NSTEP = 1435000 TIME(PS) = 4870.000 TEMP(K) = 296.10 PRESS = -264.4 Etot = -11598.7547 EKtot = 2668.9729 EPtot = -14267.7276 BOND = 5.5738 ANGLE = 15.4864 DIHED = 17.1611 1-4 NB = 11.0249 1-4 EEL = 17.2632 VDWAALS = 2056.8641 EELEC = -16391.1011 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.1574 VIRIAL = 1581.6402 VOLUME = 45630.5279 Density = 0.9896 ------------------------------------------------------------------------------ wrapping first mol.: -35.78430 0.00000 0.00000 wrapping first mol.: -35.78430 0.00000 0.00000 NSTEP = 1436000 TIME(PS) = 4872.000 TEMP(K) = 299.86 PRESS = 198.5 Etot = -11559.8854 EKtot = 2702.9275 EPtot = -14262.8129 BOND = 5.3910 ANGLE = 14.0094 DIHED = 17.6145 1-4 NB = 13.6363 1-4 EEL = 17.5573 VDWAALS = 2167.4518 EELEC = -16498.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.8605 VIRIAL = 1144.4934 VOLUME = 45821.9782 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.81237 0.00000 0.00000 wrapping first mol.: -35.81237 0.00000 0.00000 NSTEP = 1437000 TIME(PS) = 4874.000 TEMP(K) = 301.68 PRESS = -41.5 Etot = -11572.6454 EKtot = 2719.3481 EPtot = -14291.9935 BOND = 8.6383 ANGLE = 18.5058 DIHED = 17.7288 1-4 NB = 9.3264 1-4 EEL = 16.7564 VDWAALS = 2123.8544 EELEC = -16486.8036 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1394.8551 VIRIAL = 1435.9810 VOLUME = 45930.3766 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.84896 0.00000 0.00000 wrapping first mol.: -35.84896 0.00000 0.00000 NSTEP = 1438000 TIME(PS) = 4876.000 TEMP(K) = 298.27 PRESS = 307.1 Etot = -11521.5020 EKtot = 2688.6174 EPtot = -14210.1195 BOND = 3.4778 ANGLE = 14.0040 DIHED = 17.7816 1-4 NB = 11.9364 1-4 EEL = 17.8869 VDWAALS = 2164.7486 EELEC = -16439.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.9327 VIRIAL = 1035.4351 VOLUME = 46070.6034 Density = 0.9802 ------------------------------------------------------------------------------ wrapping first mol.: -35.80992 0.00000 0.00000 wrapping first mol.: -35.80992 0.00000 0.00000 NSTEP = 1439000 TIME(PS) = 4878.000 TEMP(K) = 305.20 PRESS = -43.1 Etot = -11471.0696 EKtot = 2751.0269 EPtot = -14222.0965 BOND = 3.5169 ANGLE = 14.8726 DIHED = 18.5970 1-4 NB = 13.9130 1-4 EEL = 16.9539 VDWAALS = 2112.0084 EELEC = -16401.9582 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.6539 VIRIAL = 1389.3522 VOLUME = 45920.9676 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.87062 0.00000 0.00000 wrapping first mol.: -35.87062 0.00000 0.00000 NSTEP = 1440000 TIME(PS) = 4880.000 TEMP(K) = 296.15 PRESS = -167.7 Etot = -11645.6595 EKtot = 2669.4683 EPtot = -14315.1277 BOND = 2.3595 ANGLE = 14.1582 DIHED = 18.1854 1-4 NB = 12.9457 1-4 EEL = 17.2751 VDWAALS = 2125.2099 EELEC = -16505.2615 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.5949 VIRIAL = 1507.7044 VOLUME = 46155.1152 Density = 0.9784 ------------------------------------------------------------------------------ wrapping first mol.: -35.84114 0.00000 0.00000 wrapping first mol.: -35.84114 0.00000 0.00000 NSTEP = 1441000 TIME(PS) = 4882.000 TEMP(K) = 295.05 PRESS = -324.6 Etot = -11640.4459 EKtot = 2659.5955 EPtot = -14300.0414 BOND = 2.7664 ANGLE = 16.7633 DIHED = 18.4496 1-4 NB = 12.9166 1-4 EEL = 17.5626 VDWAALS = 2079.9999 EELEC = -16448.4997 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.6844 VIRIAL = 1695.3936 VOLUME = 46041.7461 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: -35.86878 0.00000 0.00000 wrapping first mol.: -35.86878 0.00000 0.00000 NSTEP = 1442000 TIME(PS) = 4884.000 TEMP(K) = 303.03 PRESS = -69.5 Etot = -11603.8256 EKtot = 2731.4878 EPtot = -14335.3134 BOND = 2.9439 ANGLE = 13.9002 DIHED = 17.4403 1-4 NB = 11.8011 1-4 EEL = 17.2103 VDWAALS = 2144.0065 EELEC = -16542.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.3708 VIRIAL = 1437.6530 VOLUME = 46147.8171 Density = 0.9785 ------------------------------------------------------------------------------ wrapping first mol.: -35.85532 0.00000 0.00000 wrapping first mol.: -35.85532 0.00000 0.00000 NSTEP = 1443000 TIME(PS) = 4886.000 TEMP(K) = 295.82 PRESS = 40.5 Etot = -11646.8589 EKtot = 2666.5112 EPtot = -14313.3701 BOND = 8.2823 ANGLE = 13.5456 DIHED = 18.2294 1-4 NB = 12.9243 1-4 EEL = 16.5784 VDWAALS = 2161.1333 EELEC = -16544.0635 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.4328 VIRIAL = 1294.0926 VOLUME = 46095.6584 Density = 0.9797 ------------------------------------------------------------------------------ wrapping first mol.: -35.89881 0.00000 0.00000 wrapping first mol.: -35.89881 0.00000 0.00000 NSTEP = 1444000 TIME(PS) = 4888.000 TEMP(K) = 295.76 PRESS = 240.5 Etot = -11552.9707 EKtot = 2665.9521 EPtot = -14218.9228 BOND = 5.6791 ANGLE = 16.1905 DIHED = 18.4844 1-4 NB = 13.5773 1-4 EEL = 16.6161 VDWAALS = 2155.8024 EELEC = -16445.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.7284 VIRIAL = 1103.4948 VOLUME = 46263.1813 Density = 0.9761 ------------------------------------------------------------------------------ wrapping first mol.: -35.85999 0.00000 0.00000 wrapping first mol.: -35.85999 0.00000 0.00000 NSTEP = 1445000 TIME(PS) = 4890.000 TEMP(K) = 302.20 PRESS = 20.6 Etot = -11541.2199 EKtot = 2723.9731 EPtot = -14265.1931 BOND = 1.9340 ANGLE = 14.2592 DIHED = 18.5714 1-4 NB = 12.4445 1-4 EEL = 16.6386 VDWAALS = 2120.5312 EELEC = -16449.5720 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.1535 VIRIAL = 1340.6694 VOLUME = 46113.7148 Density = 0.9793 ------------------------------------------------------------------------------ wrapping first mol.: -35.85002 0.00000 0.00000 wrapping first mol.: -35.85002 0.00000 0.00000 NSTEP = 1446000 TIME(PS) = 4892.000 TEMP(K) = 295.36 PRESS = -58.1 Etot = -11574.0344 EKtot = 2662.3711 EPtot = -14236.4055 BOND = 4.0871 ANGLE = 14.2257 DIHED = 19.4580 1-4 NB = 11.5508 1-4 EEL = 16.0812 VDWAALS = 2120.4442 EELEC = -16422.2525 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.6509 VIRIAL = 1410.4965 VOLUME = 46075.4160 Density = 0.9801 ------------------------------------------------------------------------------ wrapping first mol.: -35.80566 0.00000 0.00000 wrapping first mol.: -35.80566 0.00000 0.00000 NSTEP = 1447000 TIME(PS) = 4894.000 TEMP(K) = 305.14 PRESS = -207.4 Etot = -11561.6955 EKtot = 2750.4915 EPtot = -14312.1870 BOND = 4.6635 ANGLE = 17.6643 DIHED = 17.3680 1-4 NB = 11.5424 1-4 EEL = 16.4905 VDWAALS = 2097.6307 EELEC = -16477.5462 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.8212 VIRIAL = 1560.3739 VOLUME = 45904.9065 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.79660 0.00000 0.00000 wrapping first mol.: -35.79660 0.00000 0.00000 NSTEP = 1448000 TIME(PS) = 4896.000 TEMP(K) = 291.93 PRESS = 164.3 Etot = -11765.5999 EKtot = 2631.4353 EPtot = -14397.0352 BOND = 3.6806 ANGLE = 14.2839 DIHED = 18.3220 1-4 NB = 10.8320 1-4 EEL = 16.5601 VDWAALS = 2204.2552 EELEC = -16664.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1301.2984 VIRIAL = 1138.5636 VOLUME = 45869.3228 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.79936 0.00000 0.00000 wrapping first mol.: -35.79936 0.00000 0.00000 NSTEP = 1449000 TIME(PS) = 4898.000 TEMP(K) = 300.63 PRESS = -215.5 Etot = -11623.6033 EKtot = 2709.8608 EPtot = -14333.4642 BOND = 6.8174 ANGLE = 18.1863 DIHED = 17.3415 1-4 NB = 11.6435 1-4 EEL = 16.2460 VDWAALS = 2122.9494 EELEC = -16526.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.7397 VIRIAL = 1521.2658 VOLUME = 45880.6910 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.80296 0.00000 0.00000 wrapping first mol.: -35.80296 0.00000 0.00000 NSTEP = 1450000 TIME(PS) = 4900.000 TEMP(K) = 298.86 PRESS = 190.8 Etot = -11589.9752 EKtot = 2693.8699 EPtot = -14283.8451 BOND = 5.2692 ANGLE = 14.7027 DIHED = 19.0628 1-4 NB = 15.0737 1-4 EEL = 17.2212 VDWAALS = 2173.6420 EELEC = -16528.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.1616 VIRIAL = 1131.0661 VOLUME = 45893.7241 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.85737 0.00000 0.00000 wrapping first mol.: -35.85737 0.00000 0.00000 NSTEP = 1451000 TIME(PS) = 4902.000 TEMP(K) = 300.26 PRESS = -265.5 Etot = -11501.0963 EKtot = 2706.4836 EPtot = -14207.5800 BOND = 7.3963 ANGLE = 9.7436 DIHED = 17.6120 1-4 NB = 10.2879 1-4 EEL = 17.2998 VDWAALS = 2070.0823 EELEC = -16340.0019 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.5005 VIRIAL = 1596.7879 VOLUME = 46104.1999 Density = 0.9795 ------------------------------------------------------------------------------ wrapping first mol.: -35.80963 0.00000 0.00000 wrapping first mol.: -35.80963 0.00000 0.00000 NSTEP = 1452000 TIME(PS) = 4904.000 TEMP(K) = 303.72 PRESS = -80.5 Etot = -11478.5500 EKtot = 2737.6582 EPtot = -14216.2082 BOND = 4.6065 ANGLE = 13.1658 DIHED = 18.0453 1-4 NB = 12.6458 1-4 EEL = 17.0759 VDWAALS = 2088.6298 EELEC = -16370.3773 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.4577 VIRIAL = 1412.2903 VOLUME = 45919.8980 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.80926 0.00000 0.00000 wrapping first mol.: -35.80926 0.00000 0.00000 NSTEP = 1453000 TIME(PS) = 4906.000 TEMP(K) = 299.31 PRESS = 192.9 Etot = -11517.6984 EKtot = 2697.9797 EPtot = -14215.6781 BOND = 3.2054 ANGLE = 18.6754 DIHED = 18.3262 1-4 NB = 13.6301 1-4 EEL = 15.4439 VDWAALS = 2150.5357 EELEC = -16435.4947 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.0813 VIRIAL = 1141.8784 VOLUME = 45917.9295 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.82426 0.00000 0.00000 wrapping first mol.: -35.82426 0.00000 0.00000 NSTEP = 1454000 TIME(PS) = 4908.000 TEMP(K) = 303.31 PRESS = 20.2 Etot = -11581.5808 EKtot = 2734.0427 EPtot = -14315.6235 BOND = 7.1464 ANGLE = 18.8719 DIHED = 18.4368 1-4 NB = 9.0973 1-4 EEL = 16.3210 VDWAALS = 2139.9527 EELEC = -16525.4495 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.4271 VIRIAL = 1326.3385 VOLUME = 45976.0163 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.82117 0.00000 0.00000 wrapping first mol.: -35.82117 0.00000 0.00000 NSTEP = 1455000 TIME(PS) = 4910.000 TEMP(K) = 299.01 PRESS = -259.2 Etot = -11614.3245 EKtot = 2695.2397 EPtot = -14309.5642 BOND = 5.3016 ANGLE = 13.3472 DIHED = 18.7143 1-4 NB = 10.2656 1-4 EEL = 15.6385 VDWAALS = 2083.3789 EELEC = -16456.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.6868 VIRIAL = 1598.8998 VOLUME = 45964.6873 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.81472 0.00000 0.00000 wrapping first mol.: -35.81472 0.00000 0.00000 NSTEP = 1456000 TIME(PS) = 4912.000 TEMP(K) = 289.43 PRESS = -169.8 Etot = -11691.9990 EKtot = 2608.9214 EPtot = -14300.9204 BOND = 8.1038 ANGLE = 10.6529 DIHED = 17.7855 1-4 NB = 11.5527 1-4 EEL = 15.5793 VDWAALS = 2121.8069 EELEC = -16486.4015 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1276.2440 VIRIAL = 1444.6896 VOLUME = 45939.6953 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.81755 0.00000 0.00000 wrapping first mol.: -35.81755 0.00000 0.00000 NSTEP = 1457000 TIME(PS) = 4914.000 TEMP(K) = 299.20 PRESS = -280.3 Etot = -11530.6515 EKtot = 2696.9470 EPtot = -14227.5986 BOND = 5.5232 ANGLE = 15.3840 DIHED = 19.5421 1-4 NB = 13.3076 1-4 EEL = 15.8559 VDWAALS = 2050.0678 EELEC = -16347.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.7516 VIRIAL = 1602.8603 VOLUME = 45950.7855 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.82917 0.00000 0.00000 wrapping first mol.: -35.82917 0.00000 0.00000 NSTEP = 1458000 TIME(PS) = 4916.000 TEMP(K) = 297.61 PRESS = -82.2 Etot = -11581.5221 EKtot = 2682.6560 EPtot = -14264.1781 BOND = 9.4199 ANGLE = 18.4865 DIHED = 18.1323 1-4 NB = 11.8685 1-4 EEL = 18.1978 VDWAALS = 2113.5527 EELEC = -16453.8358 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.7810 VIRIAL = 1420.4488 VOLUME = 45995.1193 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.80997 0.00000 0.00000 wrapping first mol.: -35.80997 0.00000 0.00000 NSTEP = 1459000 TIME(PS) = 4918.000 TEMP(K) = 303.39 PRESS = 36.2 Etot = -11549.3568 EKtot = 2734.7483 EPtot = -14284.1051 BOND = 4.1005 ANGLE = 10.9080 DIHED = 16.8884 1-4 NB = 11.2488 1-4 EEL = 18.1001 VDWAALS = 2146.1364 EELEC = -16491.4872 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.0743 VIRIAL = 1318.1623 VOLUME = 45920.9817 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.83360 0.00000 0.00000 wrapping first mol.: -35.83360 0.00000 0.00000 NSTEP = 1460000 TIME(PS) = 4920.000 TEMP(K) = 303.71 PRESS = 64.9 Etot = -11662.7127 EKtot = 2737.6541 EPtot = -14400.3667 BOND = 7.5792 ANGLE = 14.2827 DIHED = 18.9402 1-4 NB = 10.7367 1-4 EEL = 17.1618 VDWAALS = 2201.3075 EELEC = -16670.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.7807 VIRIAL = 1268.2983 VOLUME = 46011.8752 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.81265 0.00000 0.00000 wrapping first mol.: -35.81265 0.00000 0.00000 NSTEP = 1461000 TIME(PS) = 4922.000 TEMP(K) = 297.94 PRESS = -187.0 Etot = -11686.4317 EKtot = 2685.6333 EPtot = -14372.0650 BOND = 7.7242 ANGLE = 17.6900 DIHED = 17.5615 1-4 NB = 11.4466 1-4 EEL = 16.9086 VDWAALS = 2126.3024 EELEC = -16569.6982 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.5803 VIRIAL = 1505.0350 VOLUME = 45931.7371 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.74854 0.00000 0.00000 wrapping first mol.: -35.74854 0.00000 0.00000 NSTEP = 1462000 TIME(PS) = 4924.000 TEMP(K) = 302.48 PRESS = 119.2 Etot = -11605.8060 EKtot = 2726.5042 EPtot = -14332.3102 BOND = 7.5079 ANGLE = 12.4360 DIHED = 17.6295 1-4 NB = 10.2032 1-4 EEL = 16.7697 VDWAALS = 2151.9382 EELEC = -16548.7947 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.7978 VIRIAL = 1219.2461 VOLUME = 45684.8811 Density = 0.9885 ------------------------------------------------------------------------------ wrapping first mol.: -35.78973 0.00000 0.00000 wrapping first mol.: -35.78973 0.00000 0.00000 NSTEP = 1463000 TIME(PS) = 4926.000 TEMP(K) = 297.73 PRESS = 101.6 Etot = -11657.2745 EKtot = 2683.7190 EPtot = -14340.9935 BOND = 4.8312 ANGLE = 13.5839 DIHED = 18.5535 1-4 NB = 12.7993 1-4 EEL = 17.0095 VDWAALS = 2156.6087 EELEC = -16564.3795 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.3687 VIRIAL = 1262.8105 VOLUME = 45843.0389 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.80752 0.00000 0.00000 wrapping first mol.: -35.80752 0.00000 0.00000 NSTEP = 1464000 TIME(PS) = 4928.000 TEMP(K) = 295.67 PRESS = 330.1 Etot = -11676.3553 EKtot = 2665.1492 EPtot = -14341.5044 BOND = 5.9888 ANGLE = 20.0403 DIHED = 17.6310 1-4 NB = 11.4584 1-4 EEL = 17.7962 VDWAALS = 2215.5721 EELEC = -16629.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.4933 VIRIAL = 1000.2527 VOLUME = 45910.9731 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.81642 0.00000 0.00000 wrapping first mol.: -35.81642 0.00000 0.00000 NSTEP = 1465000 TIME(PS) = 4930.000 TEMP(K) = 300.47 PRESS = -636.5 Etot = -11732.2201 EKtot = 2708.4272 EPtot = -14440.6473 BOND = 5.2815 ANGLE = 13.7519 DIHED = 17.9659 1-4 NB = 11.6594 1-4 EEL = 16.6898 VDWAALS = 2072.4111 EELEC = -16578.4069 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.2684 VIRIAL = 1953.7185 VOLUME = 45947.1843 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -35.78904 0.00000 0.00000 wrapping first mol.: -35.78904 0.00000 0.00000 NSTEP = 1466000 TIME(PS) = 4932.000 TEMP(K) = 303.80 PRESS = -93.3 Etot = -11532.1404 EKtot = 2738.3860 EPtot = -14270.5264 BOND = 4.1584 ANGLE = 16.0577 DIHED = 18.8100 1-4 NB = 12.4658 1-4 EEL = 16.9660 VDWAALS = 2104.8886 EELEC = -16443.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.0141 VIRIAL = 1435.3448 VOLUME = 45840.7829 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.81412 0.00000 0.00000 wrapping first mol.: -35.81412 0.00000 0.00000 NSTEP = 1467000 TIME(PS) = 4934.000 TEMP(K) = 295.94 PRESS = 658.4 Etot = -11550.8625 EKtot = 2667.5562 EPtot = -14218.4186 BOND = 3.8538 ANGLE = 16.8789 DIHED = 18.0029 1-4 NB = 11.4918 1-4 EEL = 16.0797 VDWAALS = 2228.4896 EELEC = -16513.2152 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.1863 VIRIAL = 700.1979 VOLUME = 45935.6807 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.80850 0.00000 0.00000 wrapping first mol.: -35.80850 0.00000 0.00000 NSTEP = 1468000 TIME(PS) = 4936.000 TEMP(K) = 296.73 PRESS = 49.1 Etot = -11604.7163 EKtot = 2674.6763 EPtot = -14279.3926 BOND = 5.0804 ANGLE = 16.1167 DIHED = 19.2801 1-4 NB = 12.8468 1-4 EEL = 16.2474 VDWAALS = 2134.7856 EELEC = -16483.7496 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.9466 VIRIAL = 1280.2720 VOLUME = 45915.3133 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.80514 0.00000 0.00000 wrapping first mol.: -35.80514 0.00000 0.00000 NSTEP = 1469000 TIME(PS) = 4938.000 TEMP(K) = 295.91 PRESS = -189.1 Etot = -11618.3192 EKtot = 2667.2988 EPtot = -14285.6181 BOND = 4.7542 ANGLE = 11.1947 DIHED = 18.3561 1-4 NB = 10.5953 1-4 EEL = 16.7597 VDWAALS = 2094.9771 EELEC = -16442.2552 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.1377 VIRIAL = 1495.5484 VOLUME = 45902.8764 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.84432 0.00000 0.00000 wrapping first mol.: -35.84432 0.00000 0.00000 NSTEP = 1470000 TIME(PS) = 4940.000 TEMP(K) = 293.03 PRESS = -353.9 Etot = -11595.0047 EKtot = 2641.3149 EPtot = -14236.3196 BOND = 5.6322 ANGLE = 15.5543 DIHED = 18.0102 1-4 NB = 13.5590 1-4 EEL = 15.7787 VDWAALS = 2066.5998 EELEC = -16371.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1297.8880 VIRIAL = 1649.7808 VOLUME = 46054.0730 Density = 0.9805 ------------------------------------------------------------------------------ wrapping first mol.: -35.83692 0.00000 0.00000 wrapping first mol.: -35.83692 0.00000 0.00000 NSTEP = 1471000 TIME(PS) = 4942.000 TEMP(K) = 298.61 PRESS = -394.4 Etot = -11564.8783 EKtot = 2691.6570 EPtot = -14256.5353 BOND = 5.4952 ANGLE = 19.9846 DIHED = 17.8504 1-4 NB = 11.7969 1-4 EEL = 16.0484 VDWAALS = 2062.1652 EELEC = -16389.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.8261 VIRIAL = 1734.7314 VOLUME = 46025.6164 Density = 0.9811 ------------------------------------------------------------------------------ wrapping first mol.: -35.85135 0.00000 0.00000 wrapping first mol.: -35.85135 0.00000 0.00000 NSTEP = 1472000 TIME(PS) = 4944.000 TEMP(K) = 305.91 PRESS = 392.6 Etot = -11515.0776 EKtot = 2757.4871 EPtot = -14272.5647 BOND = 1.3184 ANGLE = 12.2578 DIHED = 18.1548 1-4 NB = 12.0085 1-4 EEL = 16.6790 VDWAALS = 2214.8788 EELEC = -16547.8619 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.3045 VIRIAL = 967.6830 VOLUME = 46079.6427 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: -35.83053 0.00000 0.00000 wrapping first mol.: -35.83053 0.00000 0.00000 NSTEP = 1473000 TIME(PS) = 4946.000 TEMP(K) = 301.42 PRESS = -71.8 Etot = -11524.7959 EKtot = 2717.0134 EPtot = -14241.8093 BOND = 4.9830 ANGLE = 19.2823 DIHED = 17.5418 1-4 NB = 12.7933 1-4 EEL = 16.7067 VDWAALS = 2102.7879 EELEC = -16415.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.6177 VIRIAL = 1404.9508 VOLUME = 46000.3360 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: -35.81708 0.00000 0.00000 wrapping first mol.: -35.81708 0.00000 0.00000 NSTEP = 1474000 TIME(PS) = 4948.000 TEMP(K) = 298.49 PRESS = 393.5 Etot = -11528.7713 EKtot = 2690.5381 EPtot = -14219.3094 BOND = 8.2233 ANGLE = 17.4086 DIHED = 17.3721 1-4 NB = 10.1208 1-4 EEL = 16.8113 VDWAALS = 2181.3899 EELEC = -16470.6354 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.5289 VIRIAL = 946.1170 VOLUME = 45947.6260 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -35.84313 0.00000 0.00000 wrapping first mol.: -35.84313 0.00000 0.00000 NSTEP = 1475000 TIME(PS) = 4950.000 TEMP(K) = 298.89 PRESS = 193.5 Etot = -11638.6552 EKtot = 2694.1870 EPtot = -14332.8422 BOND = 3.8054 ANGLE = 17.7059 DIHED = 17.4274 1-4 NB = 11.2786 1-4 EEL = 16.7062 VDWAALS = 2185.0686 EELEC = -16584.8343 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.2229 VIRIAL = 1148.8640 VOLUME = 46048.3393 Density = 0.9807 ------------------------------------------------------------------------------ wrapping first mol.: -35.80979 0.00000 0.00000 wrapping first mol.: -35.80979 0.00000 0.00000 NSTEP = 1476000 TIME(PS) = 4952.000 TEMP(K) = 301.03 PRESS = 80.3 Etot = -11517.4766 EKtot = 2713.4690 EPtot = -14230.9456 BOND = 5.7612 ANGLE = 16.6252 DIHED = 17.5228 1-4 NB = 10.5785 1-4 EEL = 16.0947 VDWAALS = 2138.7695 EELEC = -16436.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.9723 VIRIAL = 1261.3287 VOLUME = 45920.2189 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.85333 0.00000 0.00000 wrapping first mol.: -35.85333 0.00000 0.00000 NSTEP = 1477000 TIME(PS) = 4954.000 TEMP(K) = 302.55 PRESS = -185.6 Etot = -11443.6192 EKtot = 2727.1252 EPtot = -14170.7445 BOND = 5.2362 ANGLE = 19.1573 DIHED = 17.9396 1-4 NB = 12.6359 1-4 EEL = 16.6257 VDWAALS = 2054.7910 EELEC = -16297.1302 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.3624 VIRIAL = 1533.1016 VOLUME = 46088.4385 Density = 0.9798 ------------------------------------------------------------------------------ wrapping first mol.: -35.84752 0.00000 0.00000 wrapping first mol.: -35.84752 0.00000 0.00000 NSTEP = 1478000 TIME(PS) = 4956.000 TEMP(K) = 299.15 PRESS = -631.3 Etot = -11720.8153 EKtot = 2696.5334 EPtot = -14417.3487 BOND = 5.8909 ANGLE = 10.2506 DIHED = 18.5357 1-4 NB = 10.8775 1-4 EEL = 16.9205 VDWAALS = 2064.9866 EELEC = -16544.8105 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.6844 VIRIAL = 1998.6152 VOLUME = 46066.9605 Density = 0.9803 ------------------------------------------------------------------------------ wrapping first mol.: -35.78228 0.00000 0.00000 wrapping first mol.: -35.78228 0.00000 0.00000 NSTEP = 1479000 TIME(PS) = 4958.000 TEMP(K) = 293.78 PRESS = 389.0 Etot = -11542.0988 EKtot = 2648.1262 EPtot = -14190.2250 BOND = 4.1338 ANGLE = 13.6790 DIHED = 17.4376 1-4 NB = 11.7652 1-4 EEL = 17.6561 VDWAALS = 2161.9503 EELEC = -16416.8470 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.1203 VIRIAL = 926.3495 VOLUME = 45813.8322 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.76043 0.00000 0.00000 wrapping first mol.: -35.76043 0.00000 0.00000 NSTEP = 1480000 TIME(PS) = 4960.000 TEMP(K) = 294.59 PRESS = 130.7 Etot = -11624.7955 EKtot = 2655.3606 EPtot = -14280.1561 BOND = 4.6605 ANGLE = 13.4404 DIHED = 18.5684 1-4 NB = 11.9192 1-4 EEL = 17.0586 VDWAALS = 2126.0697 EELEC = -16471.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.4406 VIRIAL = 1209.3444 VOLUME = 45730.4533 Density = 0.9875 ------------------------------------------------------------------------------ wrapping first mol.: -35.72813 0.00000 0.00000 wrapping first mol.: -35.72813 0.00000 0.00000 NSTEP = 1481000 TIME(PS) = 4962.000 TEMP(K) = 296.78 PRESS = 466.9 Etot = -11675.4800 EKtot = 2675.1775 EPtot = -14350.6575 BOND = 2.6136 ANGLE = 14.8695 DIHED = 18.3558 1-4 NB = 13.3521 1-4 EEL = 17.3030 VDWAALS = 2215.6771 EELEC = -16632.8285 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.1420 VIRIAL = 892.4139 VOLUME = 45605.9692 Density = 0.9902 ------------------------------------------------------------------------------ wrapping first mol.: -35.75051 0.00000 0.00000 wrapping first mol.: -35.75051 0.00000 0.00000 NSTEP = 1482000 TIME(PS) = 4964.000 TEMP(K) = 298.89 PRESS = 20.5 Etot = -11591.4995 EKtot = 2694.2061 EPtot = -14285.7056 BOND = 3.9133 ANGLE = 17.1480 DIHED = 17.8120 1-4 NB = 11.7736 1-4 EEL = 16.1425 VDWAALS = 2118.8681 EELEC = -16471.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.9546 VIRIAL = 1295.7500 VOLUME = 45692.6602 Density = 0.9883 ------------------------------------------------------------------------------ wrapping first mol.: -35.76999 0.00000 0.00000 wrapping first mol.: -35.76999 0.00000 0.00000 NSTEP = 1483000 TIME(PS) = 4966.000 TEMP(K) = 301.68 PRESS = -298.1 Etot = -11645.2574 EKtot = 2719.3145 EPtot = -14364.5718 BOND = 8.0824 ANGLE = 15.9714 DIHED = 17.3541 1-4 NB = 11.8189 1-4 EEL = 17.1648 VDWAALS = 2075.8493 EELEC = -16510.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.4393 VIRIAL = 1671.0516 VOLUME = 45768.0411 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.75417 0.00000 0.00000 wrapping first mol.: -35.75417 0.00000 0.00000 NSTEP = 1484000 TIME(PS) = 4968.000 TEMP(K) = 306.88 PRESS = 203.8 Etot = -11639.2342 EKtot = 2766.1941 EPtot = -14405.4283 BOND = 8.6402 ANGLE = 16.2793 DIHED = 17.7759 1-4 NB = 8.1219 1-4 EEL = 15.8282 VDWAALS = 2199.6047 EELEC = -16671.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1391.3107 VIRIAL = 1190.1508 VOLUME = 45706.3201 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: -35.76627 0.00000 0.00000 wrapping first mol.: -35.76627 0.00000 0.00000 NSTEP = 1485000 TIME(PS) = 4970.000 TEMP(K) = 305.92 PRESS = -671.1 Etot = -11527.8196 EKtot = 2757.5269 EPtot = -14285.3464 BOND = 4.6913 ANGLE = 12.7777 DIHED = 17.9799 1-4 NB = 10.6191 1-4 EEL = 16.2741 VDWAALS = 1972.6632 EELEC = -16320.3518 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.5055 VIRIAL = 2038.4460 VOLUME = 45754.5221 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: -35.78818 0.00000 0.00000 wrapping first mol.: -35.78818 0.00000 0.00000 NSTEP = 1486000 TIME(PS) = 4972.000 TEMP(K) = 298.50 PRESS = 8.5 Etot = -11606.5015 EKtot = 2690.6670 EPtot = -14297.1685 BOND = 5.3027 ANGLE = 12.7199 DIHED = 18.4933 1-4 NB = 10.4969 1-4 EEL = 16.1901 VDWAALS = 2127.3942 EELEC = -16487.7657 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.3006 VIRIAL = 1357.8392 VOLUME = 45837.2769 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.82340 0.00000 0.00000 wrapping first mol.: -35.82340 0.00000 0.00000 NSTEP = 1487000 TIME(PS) = 4974.000 TEMP(K) = 302.50 PRESS = 297.0 Etot = -11623.8141 EKtot = 2726.6853 EPtot = -14350.4994 BOND = 6.0797 ANGLE = 16.7778 DIHED = 19.0389 1-4 NB = 11.8957 1-4 EEL = 17.3661 VDWAALS = 2198.8594 EELEC = -16620.5171 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.3358 VIRIAL = 1081.5754 VOLUME = 45972.1490 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.82934 0.00000 0.00000 wrapping first mol.: -35.82934 0.00000 0.00000 NSTEP = 1488000 TIME(PS) = 4976.000 TEMP(K) = 295.46 PRESS = -494.8 Etot = -11640.9542 EKtot = 2663.2485 EPtot = -14304.2028 BOND = 4.6322 ANGLE = 14.8003 DIHED = 18.4918 1-4 NB = 10.4648 1-4 EEL = 17.3536 VDWAALS = 2055.6273 EELEC = -16425.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.3902 VIRIAL = 1799.8223 VOLUME = 45996.6232 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.86334 0.00000 0.00000 wrapping first mol.: -35.86334 0.00000 0.00000 NSTEP = 1489000 TIME(PS) = 4978.000 TEMP(K) = 301.17 PRESS = -435.7 Etot = -11501.9571 EKtot = 2714.6985 EPtot = -14216.6556 BOND = 3.9798 ANGLE = 16.6247 DIHED = 17.9448 1-4 NB = 12.4453 1-4 EEL = 17.0940 VDWAALS = 2019.8073 EELEC = -16304.5514 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.5602 VIRIAL = 1771.5464 VOLUME = 46127.5978 Density = 0.9790 ------------------------------------------------------------------------------ wrapping first mol.: -35.82293 0.00000 0.00000 wrapping first mol.: -35.82293 0.00000 0.00000 NSTEP = 1490000 TIME(PS) = 4980.000 TEMP(K) = 305.06 PRESS = -76.7 Etot = -11502.1610 EKtot = 2749.7703 EPtot = -14251.9312 BOND = 5.3143 ANGLE = 17.2906 DIHED = 18.5186 1-4 NB = 12.1036 1-4 EEL = 15.7111 VDWAALS = 2102.3392 EELEC = -16423.2087 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.0138 VIRIAL = 1446.1812 VOLUME = 45971.0877 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.78912 0.00000 0.00000 wrapping first mol.: -35.78912 0.00000 0.00000 NSTEP = 1491000 TIME(PS) = 4982.000 TEMP(K) = 298.23 PRESS = -338.1 Etot = -11629.2087 EKtot = 2688.1770 EPtot = -14317.3857 BOND = 3.0178 ANGLE = 17.0770 DIHED = 17.2182 1-4 NB = 10.9008 1-4 EEL = 17.1638 VDWAALS = 2082.3701 EELEC = -16465.1333 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.2462 VIRIAL = 1658.8756 VOLUME = 45841.5942 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.77751 0.00000 0.00000 wrapping first mol.: -35.77751 0.00000 0.00000 NSTEP = 1492000 TIME(PS) = 4984.000 TEMP(K) = 306.69 PRESS = -388.8 Etot = -11468.1928 EKtot = 2764.5139 EPtot = -14232.7067 BOND = 2.4302 ANGLE = 14.8753 DIHED = 18.7724 1-4 NB = 15.2851 1-4 EEL = 17.3691 VDWAALS = 2027.0811 EELEC = -16328.5199 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.5978 VIRIAL = 1764.0809 VOLUME = 45797.0842 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.78419 0.00000 0.00000 wrapping first mol.: -35.78419 0.00000 0.00000 NSTEP = 1493000 TIME(PS) = 4986.000 TEMP(K) = 295.98 PRESS = 726.2 Etot = -11648.0503 EKtot = 2667.9202 EPtot = -14315.9705 BOND = 3.5262 ANGLE = 14.1726 DIHED = 18.0405 1-4 NB = 12.0599 1-4 EEL = 16.6203 VDWAALS = 2283.4978 EELEC = -16663.8878 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.1349 VIRIAL = 642.6472 VOLUME = 45820.4511 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.82489 0.00000 0.00000 wrapping first mol.: -35.82489 0.00000 0.00000 NSTEP = 1494000 TIME(PS) = 4988.000 TEMP(K) = 297.18 PRESS = 129.1 Etot = -11578.2422 EKtot = 2678.7244 EPtot = -14256.9665 BOND = 4.2045 ANGLE = 15.2226 DIHED = 17.9660 1-4 NB = 13.2705 1-4 EEL = 17.6452 VDWAALS = 2158.5669 EELEC = -16483.8422 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.5564 VIRIAL = 1203.3877 VOLUME = 45978.2263 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.80316 0.00000 0.00000 wrapping first mol.: -35.80316 0.00000 0.00000 NSTEP = 1495000 TIME(PS) = 4990.000 TEMP(K) = 301.21 PRESS = 262.8 Etot = -11657.3691 EKtot = 2715.0789 EPtot = -14372.4480 BOND = 4.4940 ANGLE = 14.6038 DIHED = 17.7052 1-4 NB = 12.1999 1-4 EEL = 16.0961 VDWAALS = 2204.6508 EELEC = -16642.1976 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.7969 VIRIAL = 1076.4161 VOLUME = 45894.3205 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.83151 0.00000 0.00000 wrapping first mol.: -35.83151 0.00000 0.00000 NSTEP = 1496000 TIME(PS) = 4992.000 TEMP(K) = 301.11 PRESS = 136.7 Etot = -11626.0636 EKtot = 2714.1541 EPtot = -14340.2177 BOND = 4.8061 ANGLE = 13.2224 DIHED = 17.6843 1-4 NB = 12.6977 1-4 EEL = 18.3024 VDWAALS = 2186.3702 EELEC = -16593.3008 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1402.0256 VIRIAL = 1266.2314 VOLUME = 46003.6773 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.84519 0.00000 0.00000 wrapping first mol.: -35.84519 0.00000 0.00000 NSTEP = 1497000 TIME(PS) = 4994.000 TEMP(K) = 297.99 PRESS = 368.6 Etot = -11637.8368 EKtot = 2686.0215 EPtot = -14323.8583 BOND = 1.8640 ANGLE = 15.0739 DIHED = 17.6608 1-4 NB = 11.8789 1-4 EEL = 17.3068 VDWAALS = 2232.2420 EELEC = -16619.8846 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.4709 VIRIAL = 975.9231 VOLUME = 46055.9428 Density = 0.9805 ------------------------------------------------------------------------------ wrapping first mol.: -35.83376 0.00000 0.00000 wrapping first mol.: -35.83376 0.00000 0.00000 NSTEP = 1498000 TIME(PS) = 4996.000 TEMP(K) = 295.49 PRESS = -205.9 Etot = -11595.6832 EKtot = 2663.4878 EPtot = -14259.1710 BOND = 5.8352 ANGLE = 24.8885 DIHED = 17.3783 1-4 NB = 10.0602 1-4 EEL = 17.5549 VDWAALS = 2115.7946 EELEC = -16450.6827 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1304.0210 VIRIAL = 1508.6094 VOLUME = 46013.0545 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.84584 0.00000 0.00000 wrapping first mol.: -35.84584 0.00000 0.00000 NSTEP = 1499000 TIME(PS) = 4998.000 TEMP(K) = 304.02 PRESS = 209.2 Etot = -11498.3054 EKtot = 2740.3865 EPtot = -14238.6919 BOND = 4.2459 ANGLE = 16.5090 DIHED = 17.4142 1-4 NB = 12.4481 1-4 EEL = 17.9889 VDWAALS = 2164.5130 EELEC = -16471.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1416.9561 VIRIAL = 1208.8972 VOLUME = 46058.7439 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -35.80496 0.00000 0.00000 wrapping first mol.: -35.80496 0.00000 0.00000 NSTEP = 1500000 TIME(PS) = 5000.000 TEMP(K) = 295.29 PRESS = -267.4 Etot = -11703.2553 EKtot = 2661.7534 EPtot = -14365.0088 BOND = 2.4172 ANGLE = 13.3103 DIHED = 18.0282 1-4 NB = 11.7099 1-4 EEL = 16.9149 VDWAALS = 2106.5964 EELEC = -16533.9856 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.3622 VIRIAL = 1594.3322 VOLUME = 45902.3506 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.80177 0.00000 0.00000 wrapping first mol.: -35.80177 0.00000 0.00000 NSTEP = 1501000 TIME(PS) = 5002.000 TEMP(K) = 304.15 PRESS = 511.7 Etot = -11567.6122 EKtot = 2741.5571 EPtot = -14309.1693 BOND = 5.9361 ANGLE = 20.2501 DIHED = 17.7662 1-4 NB = 11.7125 1-4 EEL = 17.2421 VDWAALS = 2263.2647 EELEC = -16645.3410 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.5260 VIRIAL = 832.5819 VOLUME = 45888.4556 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -35.76839 0.00000 0.00000 wrapping first mol.: -35.76839 0.00000 0.00000 NSTEP = 1502000 TIME(PS) = 5004.000 TEMP(K) = 298.91 PRESS = 275.5 Etot = -11569.2490 EKtot = 2694.3093 EPtot = -14263.5583 BOND = 3.6870 ANGLE = 14.4102 DIHED = 18.1892 1-4 NB = 11.4214 1-4 EEL = 17.5900 VDWAALS = 2154.3029 EELEC = -16483.1590 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.9439 VIRIAL = 1071.7290 VOLUME = 45760.7256 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.77212 0.00000 0.00000 wrapping first mol.: -35.77212 0.00000 0.00000 NSTEP = 1503000 TIME(PS) = 5006.000 TEMP(K) = 295.16 PRESS = -118.1 Etot = -11706.7102 EKtot = 2660.5127 EPtot = -14367.2229 BOND = 5.7135 ANGLE = 15.0455 DIHED = 17.6236 1-4 NB = 10.4836 1-4 EEL = 17.3593 VDWAALS = 2133.1862 EELEC = -16566.6346 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.8785 VIRIAL = 1453.5860 VOLUME = 45775.8246 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.81486 0.00000 0.00000 wrapping first mol.: -35.81486 0.00000 0.00000 NSTEP = 1504000 TIME(PS) = 5008.000 TEMP(K) = 293.83 PRESS = 237.5 Etot = -11513.5969 EKtot = 2648.5244 EPtot = -14162.1213 BOND = 4.8039 ANGLE = 14.2489 DIHED = 18.2317 1-4 NB = 11.7666 1-4 EEL = 18.3483 VDWAALS = 2116.6658 EELEC = -16346.1865 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.7777 VIRIAL = 1108.1915 VOLUME = 45939.3725 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.85916 0.00000 0.00000 wrapping first mol.: -35.85916 0.00000 0.00000 NSTEP = 1505000 TIME(PS) = 5010.000 TEMP(K) = 306.74 PRESS = -204.2 Etot = -11453.8749 EKtot = 2764.9146 EPtot = -14218.7895 BOND = 4.2755 ANGLE = 15.1340 DIHED = 17.9048 1-4 NB = 13.2917 1-4 EEL = 18.3013 VDWAALS = 2041.6567 EELEC = -16329.3535 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1413.2609 VIRIAL = 1616.5624 VOLUME = 46110.9687 Density = 0.9793 ------------------------------------------------------------------------------ wrapping first mol.: -35.87676 0.00000 0.00000 wrapping first mol.: -35.87676 0.00000 0.00000 NSTEP = 1506000 TIME(PS) = 5012.000 TEMP(K) = 301.92 PRESS = -203.8 Etot = -11455.9094 EKtot = 2721.4702 EPtot = -14177.3796 BOND = 4.1254 ANGLE = 19.3775 DIHED = 16.7619 1-4 NB = 12.2748 1-4 EEL = 18.6126 VDWAALS = 2040.7949 EELEC = -16289.3266 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.6779 VIRIAL = 1586.9042 VOLUME = 46178.9134 Density = 0.9779 ------------------------------------------------------------------------------ wrapping first mol.: -35.88005 0.00000 0.00000 wrapping first mol.: -35.88005 0.00000 0.00000 NSTEP = 1507000 TIME(PS) = 5014.000 TEMP(K) = 300.04 PRESS = -9.9 Etot = -11501.4272 EKtot = 2704.5417 EPtot = -14205.9690 BOND = 7.3959 ANGLE = 17.8700 DIHED = 18.1914 1-4 NB = 9.8054 1-4 EEL = 17.5921 VDWAALS = 2119.6536 EELEC = -16396.4774 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.3148 VIRIAL = 1361.2205 VOLUME = 46191.2103 Density = 0.9776 ------------------------------------------------------------------------------ wrapping first mol.: -35.82623 0.00000 0.00000 wrapping first mol.: -35.82623 0.00000 0.00000 NSTEP = 1508000 TIME(PS) = 5016.000 TEMP(K) = 307.04 PRESS = -188.0 Etot = -11545.0723 EKtot = 2767.6501 EPtot = -14312.7224 BOND = 7.8622 ANGLE = 20.7023 DIHED = 17.8180 1-4 NB = 12.9126 1-4 EEL = 17.9320 VDWAALS = 2127.9965 EELEC = -16517.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.8849 VIRIAL = 1534.5159 VOLUME = 45984.0189 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.83083 0.00000 0.00000 wrapping first mol.: -35.83083 0.00000 0.00000 NSTEP = 1509000 TIME(PS) = 5018.000 TEMP(K) = 301.35 PRESS = -46.5 Etot = -11583.2475 EKtot = 2716.2988 EPtot = -14299.5464 BOND = 6.1095 ANGLE = 16.8228 DIHED = 18.9236 1-4 NB = 9.8424 1-4 EEL = 14.4138 VDWAALS = 2135.8176 EELEC = -16501.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.8054 VIRIAL = 1393.0061 VOLUME = 46001.4515 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: -35.80263 0.00000 0.00000 wrapping first mol.: -35.80263 0.00000 0.00000 NSTEP = 1510000 TIME(PS) = 5020.000 TEMP(K) = 304.28 PRESS = -262.5 Etot = -11504.8856 EKtot = 2742.7490 EPtot = -14247.6346 BOND = 5.4703 ANGLE = 16.8776 DIHED = 18.5802 1-4 NB = 11.0535 1-4 EEL = 17.2195 VDWAALS = 2061.4059 EELEC = -16378.2417 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.9765 VIRIAL = 1600.0909 VOLUME = 45893.3713 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.79058 0.00000 0.00000 wrapping first mol.: -35.79058 0.00000 0.00000 NSTEP = 1511000 TIME(PS) = 5022.000 TEMP(K) = 299.55 PRESS = -75.5 Etot = -11597.7884 EKtot = 2700.1523 EPtot = -14297.9408 BOND = 4.1874 ANGLE = 14.6486 DIHED = 17.7821 1-4 NB = 12.0035 1-4 EEL = 17.0491 VDWAALS = 2106.1075 EELEC = -16469.7190 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.4514 VIRIAL = 1425.1760 VOLUME = 45846.6615 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.82446 0.00000 0.00000 wrapping first mol.: -35.82446 0.00000 0.00000 NSTEP = 1512000 TIME(PS) = 5024.000 TEMP(K) = 295.53 PRESS = 161.7 Etot = -11596.3850 EKtot = 2663.8494 EPtot = -14260.2344 BOND = 6.6247 ANGLE = 12.9984 DIHED = 17.4985 1-4 NB = 11.4825 1-4 EEL = 17.5335 VDWAALS = 2155.1553 EELEC = -16481.5272 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.3806 VIRIAL = 1152.8859 VOLUME = 45976.4972 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.81812 0.00000 0.00000 wrapping first mol.: -35.81812 0.00000 0.00000 NSTEP = 1513000 TIME(PS) = 5026.000 TEMP(K) = 300.06 PRESS = -110.4 Etot = -11678.0825 EKtot = 2704.7278 EPtot = -14382.8102 BOND = 5.9693 ANGLE = 22.2432 DIHED = 18.9240 1-4 NB = 12.1613 1-4 EEL = 16.6101 VDWAALS = 2147.6600 EELEC = -16606.3781 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.8292 VIRIAL = 1477.3206 VOLUME = 45952.6328 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.84717 0.00000 0.00000 wrapping first mol.: -35.84717 0.00000 0.00000 NSTEP = 1514000 TIME(PS) = 5028.000 TEMP(K) = 298.44 PRESS = -239.6 Etot = -11513.4113 EKtot = 2690.1304 EPtot = -14203.5416 BOND = 3.7829 ANGLE = 11.3181 DIHED = 17.5795 1-4 NB = 13.3454 1-4 EEL = 18.4172 VDWAALS = 2062.2189 EELEC = -16330.2038 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.3682 VIRIAL = 1575.6309 VOLUME = 46064.8047 Density = 0.9803 ------------------------------------------------------------------------------ wrapping first mol.: -35.78184 0.00000 0.00000 wrapping first mol.: -35.78184 0.00000 0.00000 NSTEP = 1515000 TIME(PS) = 5030.000 TEMP(K) = 295.15 PRESS = 111.5 Etot = -11564.7827 EKtot = 2660.4111 EPtot = -14225.1938 BOND = 4.3058 ANGLE = 16.5406 DIHED = 17.6849 1-4 NB = 11.8444 1-4 EEL = 18.3128 VDWAALS = 2134.3799 EELEC = -16428.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.9951 VIRIAL = 1239.6779 VOLUME = 45812.7086 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.79435 0.00000 0.00000 wrapping first mol.: -35.79435 0.00000 0.00000 NSTEP = 1516000 TIME(PS) = 5032.000 TEMP(K) = 290.81 PRESS = -295.9 Etot = -11664.6423 EKtot = 2621.3662 EPtot = -14286.0085 BOND = 8.2291 ANGLE = 13.2382 DIHED = 18.7394 1-4 NB = 12.9570 1-4 EEL = 17.8259 VDWAALS = 2069.7552 EELEC = -16426.7533 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.9097 VIRIAL = 1598.8960 VOLUME = 45861.5936 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.79783 0.00000 0.00000 wrapping first mol.: -35.79783 0.00000 0.00000 NSTEP = 1517000 TIME(PS) = 5034.000 TEMP(K) = 297.90 PRESS = 272.7 Etot = -11626.5855 EKtot = 2685.2148 EPtot = -14311.8003 BOND = 6.6875 ANGLE = 20.3854 DIHED = 17.9034 1-4 NB = 9.0871 1-4 EEL = 17.7966 VDWAALS = 2192.4328 EELEC = -16576.0932 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.7977 VIRIAL = 1077.6938 VOLUME = 45873.8187 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.81622 0.00000 0.00000 wrapping first mol.: -35.81622 0.00000 0.00000 NSTEP = 1518000 TIME(PS) = 5036.000 TEMP(K) = 303.56 PRESS = -285.4 Etot = -11484.7934 EKtot = 2736.2920 EPtot = -14221.0854 BOND = 2.4172 ANGLE = 17.0068 DIHED = 17.3195 1-4 NB = 13.8366 1-4 EEL = 17.5773 VDWAALS = 2041.0167 EELEC = -16330.2594 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.8206 VIRIAL = 1612.9890 VOLUME = 45945.6985 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.82530 0.00000 0.00000 wrapping first mol.: -35.82530 0.00000 0.00000 NSTEP = 1519000 TIME(PS) = 5038.000 TEMP(K) = 302.16 PRESS = 75.2 Etot = -11483.7814 EKtot = 2723.6008 EPtot = -14207.3822 BOND = 4.7853 ANGLE = 15.1751 DIHED = 17.5623 1-4 NB = 13.1491 1-4 EEL = 17.3340 VDWAALS = 2106.0875 EELEC = -16381.4754 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.0357 VIRIAL = 1279.4097 VOLUME = 45979.8895 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.85096 0.00000 0.00000 wrapping first mol.: -35.85096 0.00000 0.00000 NSTEP = 1520000 TIME(PS) = 5040.000 TEMP(K) = 295.79 PRESS = -176.8 Etot = -11566.9276 EKtot = 2666.2590 EPtot = -14233.1866 BOND = 1.8892 ANGLE = 15.8720 DIHED = 18.7725 1-4 NB = 14.6398 1-4 EEL = 18.0241 VDWAALS = 2081.7877 EELEC = -16384.1719 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.6290 VIRIAL = 1485.5004 VOLUME = 46079.3017 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: -35.79884 0.00000 0.00000 wrapping first mol.: -35.79884 0.00000 0.00000 NSTEP = 1521000 TIME(PS) = 5042.000 TEMP(K) = 298.81 PRESS = -609.6 Etot = -11562.9767 EKtot = 2693.4409 EPtot = -14256.4176 BOND = 5.1058 ANGLE = 17.3128 DIHED = 18.0089 1-4 NB = 16.1022 1-4 EEL = 19.0617 VDWAALS = 2002.1464 EELEC = -16334.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.5262 VIRIAL = 1943.3987 VOLUME = 45879.5150 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.84924 0.00000 0.00000 wrapping first mol.: -35.84924 0.00000 0.00000 NSTEP = 1522000 TIME(PS) = 5044.000 TEMP(K) = 298.28 PRESS = -111.6 Etot = -11644.1577 EKtot = 2688.6736 EPtot = -14332.8313 BOND = 5.2311 ANGLE = 12.3341 DIHED = 19.9301 1-4 NB = 14.8186 1-4 EEL = 17.0653 VDWAALS = 2139.1272 EELEC = -16541.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.6473 VIRIAL = 1439.6435 VOLUME = 46072.5259 Density = 0.9801 ------------------------------------------------------------------------------ wrapping first mol.: -35.78582 0.00000 0.00000 wrapping first mol.: -35.78582 0.00000 0.00000 NSTEP = 1523000 TIME(PS) = 5046.000 TEMP(K) = 291.78 PRESS = 266.9 Etot = -11700.4151 EKtot = 2630.0903 EPtot = -14330.5055 BOND = 5.7391 ANGLE = 13.7299 DIHED = 18.6524 1-4 NB = 11.4572 1-4 EEL = 15.9865 VDWAALS = 2198.7213 EELEC = -16594.7920 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1290.0931 VIRIAL = 1025.9648 VOLUME = 45827.6586 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.75372 0.00000 0.00000 wrapping first mol.: -35.75372 0.00000 0.00000 NSTEP = 1524000 TIME(PS) = 5048.000 TEMP(K) = 302.07 PRESS = -61.9 Etot = -11571.4426 EKtot = 2722.8154 EPtot = -14294.2581 BOND = 3.3273 ANGLE = 10.7644 DIHED = 17.5372 1-4 NB = 11.7759 1-4 EEL = 15.9173 VDWAALS = 2097.3022 EELEC = -16450.8823 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.4604 VIRIAL = 1403.5803 VOLUME = 45705.1184 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: -35.77389 0.00000 0.00000 wrapping first mol.: -35.77389 0.00000 0.00000 NSTEP = 1525000 TIME(PS) = 5050.000 TEMP(K) = 297.92 PRESS = -249.0 Etot = -11614.5361 EKtot = 2685.3972 EPtot = -14299.9333 BOND = 4.4620 ANGLE = 15.7088 DIHED = 18.7104 1-4 NB = 13.0258 1-4 EEL = 15.2190 VDWAALS = 2086.5295 EELEC = -16453.5888 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1314.5579 VIRIAL = 1560.6973 VOLUME = 45782.9195 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.80693 0.00000 0.00000 wrapping first mol.: -35.80693 0.00000 0.00000 NSTEP = 1526000 TIME(PS) = 5052.000 TEMP(K) = 302.14 PRESS = 137.3 Etot = -11602.8964 EKtot = 2723.4834 EPtot = -14326.3798 BOND = 6.5880 ANGLE = 9.2113 DIHED = 17.4878 1-4 NB = 10.4135 1-4 EEL = 15.7474 VDWAALS = 2171.8967 EELEC = -16557.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.6293 VIRIAL = 1233.5660 VOLUME = 45909.0844 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.82198 0.00000 0.00000 wrapping first mol.: -35.82198 0.00000 0.00000 NSTEP = 1527000 TIME(PS) = 5054.000 TEMP(K) = 298.53 PRESS = -18.0 Etot = -11695.5188 EKtot = 2690.8894 EPtot = -14386.4082 BOND = 8.8994 ANGLE = 14.7345 DIHED = 18.6120 1-4 NB = 10.4917 1-4 EEL = 16.2626 VDWAALS = 2176.6194 EELEC = -16632.0278 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.2433 VIRIAL = 1353.1252 VOLUME = 45967.3051 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.84428 0.00000 0.00000 wrapping first mol.: -35.84428 0.00000 0.00000 NSTEP = 1528000 TIME(PS) = 5056.000 TEMP(K) = 304.56 PRESS = 29.6 Etot = -11573.5002 EKtot = 2745.2305 EPtot = -14318.7307 BOND = 5.6123 ANGLE = 15.6983 DIHED = 18.4342 1-4 NB = 12.3174 1-4 EEL = 16.9078 VDWAALS = 2156.7305 EELEC = -16544.4311 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.1909 VIRIAL = 1333.8079 VOLUME = 46053.1149 Density = 0.9806 ------------------------------------------------------------------------------ wrapping first mol.: -35.76796 0.00000 0.00000 wrapping first mol.: -35.76796 0.00000 0.00000 NSTEP = 1529000 TIME(PS) = 5058.000 TEMP(K) = 304.52 PRESS = 63.4 Etot = -11563.5209 EKtot = 2744.9097 EPtot = -14308.4305 BOND = 4.8702 ANGLE = 13.1720 DIHED = 17.4273 1-4 NB = 10.5094 1-4 EEL = 16.2413 VDWAALS = 2135.5092 EELEC = -16506.1600 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1392.1173 VIRIAL = 1329.4759 VOLUME = 45759.4915 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.75249 0.00000 0.00000 wrapping first mol.: -35.75249 0.00000 0.00000 NSTEP = 1530000 TIME(PS) = 5060.000 TEMP(K) = 296.02 PRESS = 152.9 Etot = -11668.3499 EKtot = 2668.2859 EPtot = -14336.6358 BOND = 5.8269 ANGLE = 14.5466 DIHED = 18.0690 1-4 NB = 11.8450 1-4 EEL = 17.2980 VDWAALS = 2166.8821 EELEC = -16571.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.5554 VIRIAL = 1211.7319 VOLUME = 45699.9698 Density = 0.9881 ------------------------------------------------------------------------------ wrapping first mol.: -35.84645 0.00000 0.00000 wrapping first mol.: -35.84645 0.00000 0.00000 NSTEP = 1531000 TIME(PS) = 5062.000 TEMP(K) = 304.77 PRESS = 268.4 Etot = -11523.3082 EKtot = 2747.2007 EPtot = -14270.5089 BOND = 3.6233 ANGLE = 14.3758 DIHED = 18.5912 1-4 NB = 13.3597 1-4 EEL = 16.7805 VDWAALS = 2175.8275 EELEC = -16513.0669 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.3499 VIRIAL = 1089.4425 VOLUME = 46060.9899 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -35.83459 0.00000 0.00000 wrapping first mol.: -35.83459 0.00000 0.00000 NSTEP = 1532000 TIME(PS) = 5064.000 TEMP(K) = 304.60 PRESS = 234.7 Etot = -11600.8436 EKtot = 2745.6646 EPtot = -14346.5081 BOND = 4.7343 ANGLE = 12.0874 DIHED = 17.4725 1-4 NB = 14.1256 1-4 EEL = 16.2481 VDWAALS = 2192.4858 EELEC = -16603.6617 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.5036 VIRIAL = 1138.3516 VOLUME = 46015.3648 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.83884 0.00000 0.00000 wrapping first mol.: -35.83884 0.00000 0.00000 NSTEP = 1533000 TIME(PS) = 5066.000 TEMP(K) = 297.44 PRESS = -551.8 Etot = -11578.1606 EKtot = 2681.1377 EPtot = -14259.2983 BOND = 6.5134 ANGLE = 9.8948 DIHED = 18.0154 1-4 NB = 10.6322 1-4 EEL = 15.3870 VDWAALS = 2011.9168 EELEC = -16331.6580 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1298.6973 VIRIAL = 1847.1802 VOLUME = 46033.3622 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: -35.78237 0.00000 0.00000 wrapping first mol.: -35.78237 0.00000 0.00000 NSTEP = 1534000 TIME(PS) = 5068.000 TEMP(K) = 294.95 PRESS = 88.9 Etot = -11593.4412 EKtot = 2658.6335 EPtot = -14252.0748 BOND = 5.7504 ANGLE = 14.1334 DIHED = 18.5812 1-4 NB = 12.8957 1-4 EEL = 17.8188 VDWAALS = 2106.9255 EELEC = -16428.1798 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.3330 VIRIAL = 1254.4191 VOLUME = 45814.7826 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.71691 0.00000 0.00000 wrapping first mol.: -35.71691 0.00000 0.00000 NSTEP = 1535000 TIME(PS) = 5070.000 TEMP(K) = 298.20 PRESS = 221.0 Etot = -11553.6909 EKtot = 2687.9507 EPtot = -14241.6416 BOND = 2.5049 ANGLE = 16.0301 DIHED = 17.9068 1-4 NB = 12.4889 1-4 EEL = 18.0761 VDWAALS = 2131.0221 EELEC = -16439.6704 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.0863 VIRIAL = 1142.6492 VOLUME = 45563.5334 Density = 0.9911 ------------------------------------------------------------------------------ wrapping first mol.: -35.78687 0.00000 0.00000 wrapping first mol.: -35.78687 0.00000 0.00000 NSTEP = 1536000 TIME(PS) = 5072.000 TEMP(K) = 293.84 PRESS = 239.2 Etot = -11747.4493 EKtot = 2648.6614 EPtot = -14396.1106 BOND = 4.2624 ANGLE = 17.9315 DIHED = 17.4628 1-4 NB = 13.9227 1-4 EEL = 15.9126 VDWAALS = 2213.2921 EELEC = -16678.8948 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.2720 VIRIAL = 1112.5321 VOLUME = 45831.7663 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.76077 0.00000 0.00000 wrapping first mol.: -35.76077 0.00000 0.00000 NSTEP = 1537000 TIME(PS) = 5074.000 TEMP(K) = 298.45 PRESS = -283.8 Etot = -11644.5817 EKtot = 2690.2048 EPtot = -14334.7865 BOND = 7.9018 ANGLE = 14.2871 DIHED = 18.2380 1-4 NB = 10.7159 1-4 EEL = 16.8557 VDWAALS = 2077.8615 EELEC = -16480.6465 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.8807 VIRIAL = 1622.1347 VOLUME = 45732.6201 Density = 0.9874 ------------------------------------------------------------------------------ wrapping first mol.: -35.81497 0.00000 0.00000 wrapping first mol.: -35.81497 0.00000 0.00000 NSTEP = 1538000 TIME(PS) = 5076.000 TEMP(K) = 296.34 PRESS = -63.6 Etot = -11615.7160 EKtot = 2671.1721 EPtot = -14286.8882 BOND = 4.0892 ANGLE = 15.8703 DIHED = 18.4073 1-4 NB = 10.4709 1-4 EEL = 17.8996 VDWAALS = 2107.1035 EELEC = -16460.7290 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.6783 VIRIAL = 1391.7682 VOLUME = 45940.4336 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.79955 0.00000 0.00000 wrapping first mol.: -35.79955 0.00000 0.00000 NSTEP = 1539000 TIME(PS) = 5078.000 TEMP(K) = 307.19 PRESS = 14.7 Etot = -11466.7560 EKtot = 2768.9502 EPtot = -14235.7062 BOND = 2.9139 ANGLE = 16.9156 DIHED = 18.4068 1-4 NB = 12.7370 1-4 EEL = 17.0336 VDWAALS = 2114.0147 EELEC = -16417.7279 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1381.8694 VIRIAL = 1367.2902 VOLUME = 45880.9716 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.76784 0.00000 0.00000 wrapping first mol.: -35.76784 0.00000 0.00000 NSTEP = 1540000 TIME(PS) = 5080.000 TEMP(K) = 296.09 PRESS = 214.5 Etot = -11606.9144 EKtot = 2668.8955 EPtot = -14275.8099 BOND = 4.3762 ANGLE = 12.7818 DIHED = 17.7202 1-4 NB = 10.5294 1-4 EEL = 18.2952 VDWAALS = 2161.4958 EELEC = -16501.0086 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.1508 VIRIAL = 1135.2480 VOLUME = 45758.7372 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.74280 0.00000 0.00000 wrapping first mol.: -35.74280 0.00000 0.00000 NSTEP = 1541000 TIME(PS) = 5082.000 TEMP(K) = 296.69 PRESS = -46.1 Etot = -11720.1228 EKtot = 2674.3245 EPtot = -14394.4472 BOND = 3.6183 ANGLE = 11.3747 DIHED = 17.6243 1-4 NB = 14.4561 1-4 EEL = 18.1395 VDWAALS = 2147.5933 EELEC = -16607.2534 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.8170 VIRIAL = 1390.2477 VOLUME = 45663.2134 Density = 0.9889 ------------------------------------------------------------------------------ wrapping first mol.: -35.77091 0.00000 0.00000 wrapping first mol.: -35.77091 0.00000 0.00000 NSTEP = 1542000 TIME(PS) = 5084.000 TEMP(K) = 299.25 PRESS = -107.8 Etot = -11613.7972 EKtot = 2697.3721 EPtot = -14311.1693 BOND = 1.7095 ANGLE = 14.3566 DIHED = 18.0725 1-4 NB = 13.7100 1-4 EEL = 17.0631 VDWAALS = 2106.5904 EELEC = -16482.6714 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.7974 VIRIAL = 1458.3212 VOLUME = 45771.1940 Density = 0.9866 ------------------------------------------------------------------------------ wrapping first mol.: -35.82202 0.00000 0.00000 wrapping first mol.: -35.82202 0.00000 0.00000 NSTEP = 1543000 TIME(PS) = 5086.000 TEMP(K) = 302.69 PRESS = -60.4 Etot = -11460.9754 EKtot = 2728.4297 EPtot = -14189.4051 BOND = 2.7713 ANGLE = 9.6958 DIHED = 17.3375 1-4 NB = 12.6072 1-4 EEL = 17.5902 VDWAALS = 2078.8901 EELEC = -16328.2972 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.0221 VIRIAL = 1389.9480 VOLUME = 45967.5539 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.78169 0.00000 0.00000 wrapping first mol.: -35.78169 0.00000 0.00000 NSTEP = 1544000 TIME(PS) = 5088.000 TEMP(K) = 310.01 PRESS = -109.5 Etot = -11471.1870 EKtot = 2794.3706 EPtot = -14265.5576 BOND = 12.2473 ANGLE = 12.3930 DIHED = 17.2640 1-4 NB = 10.5973 1-4 EEL = 17.2681 VDWAALS = 2085.0443 EELEC = -16420.3716 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1402.4497 VIRIAL = 1510.8089 VOLUME = 45812.5875 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.75870 0.00000 0.00000 wrapping first mol.: -35.75870 0.00000 0.00000 NSTEP = 1545000 TIME(PS) = 5090.000 TEMP(K) = 303.67 PRESS = 37.7 Etot = -11672.2659 EKtot = 2737.2842 EPtot = -14409.5501 BOND = 4.8162 ANGLE = 12.0567 DIHED = 18.1042 1-4 NB = 12.2311 1-4 EEL = 17.5432 VDWAALS = 2160.8127 EELEC = -16635.1142 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.6715 VIRIAL = 1328.4318 VOLUME = 45724.0073 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -35.74178 0.00000 0.00000 wrapping first mol.: -35.74178 0.00000 0.00000 NSTEP = 1546000 TIME(PS) = 5092.000 TEMP(K) = 298.06 PRESS = 285.2 Etot = -11589.0855 EKtot = 2686.6606 EPtot = -14275.7462 BOND = 3.7867 ANGLE = 14.7475 DIHED = 18.2216 1-4 NB = 10.7502 1-4 EEL = 18.0289 VDWAALS = 2170.7024 EELEC = -16511.9833 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.0480 VIRIAL = 1040.8436 VOLUME = 45658.6495 Density = 0.9890 ------------------------------------------------------------------------------ wrapping first mol.: -35.75456 0.00000 0.00000 wrapping first mol.: -35.75456 0.00000 0.00000 NSTEP = 1547000 TIME(PS) = 5094.000 TEMP(K) = 298.02 PRESS = 278.7 Etot = -11515.6317 EKtot = 2686.2788 EPtot = -14201.9105 BOND = 6.7162 ANGLE = 20.5626 DIHED = 18.0793 1-4 NB = 10.4240 1-4 EEL = 17.3376 VDWAALS = 2146.0923 EELEC = -16421.1225 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.7272 VIRIAL = 1038.7125 VOLUME = 45707.6651 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: -35.78107 0.00000 0.00000 wrapping first mol.: -35.78107 0.00000 0.00000 NSTEP = 1548000 TIME(PS) = 5096.000 TEMP(K) = 294.54 PRESS = -385.9 Etot = -11695.0726 EKtot = 2654.9387 EPtot = -14350.0113 BOND = 5.0715 ANGLE = 16.3627 DIHED = 17.7762 1-4 NB = 11.0296 1-4 EEL = 17.7470 VDWAALS = 2089.6058 EELEC = -16507.6042 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1290.8934 VIRIAL = 1672.5523 VOLUME = 45810.7573 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.75290 0.00000 0.00000 wrapping first mol.: -35.75290 0.00000 0.00000 NSTEP = 1549000 TIME(PS) = 5098.000 TEMP(K) = 294.76 PRESS = -66.8 Etot = -11651.6397 EKtot = 2656.9358 EPtot = -14308.5755 BOND = 4.5615 ANGLE = 16.3143 DIHED = 18.9204 1-4 NB = 11.9834 1-4 EEL = 18.2699 VDWAALS = 2124.7831 EELEC = -16503.4081 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.6916 VIRIAL = 1384.5897 VOLUME = 45701.9994 Density = 0.9881 ------------------------------------------------------------------------------ wrapping first mol.: -35.76930 0.00000 0.00000 wrapping first mol.: -35.76930 0.00000 0.00000 NSTEP = 1550000 TIME(PS) = 5100.000 TEMP(K) = 290.61 PRESS = -82.1 Etot = -11664.4511 EKtot = 2619.5371 EPtot = -14283.9882 BOND = 6.1057 ANGLE = 17.1166 DIHED = 18.7339 1-4 NB = 12.4225 1-4 EEL = 16.7747 VDWAALS = 2112.3654 EELEC = -16467.5070 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.0461 VIRIAL = 1402.1963 VOLUME = 45764.9296 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.79103 0.00000 0.00000 wrapping first mol.: -35.79103 0.00000 0.00000 NSTEP = 1551000 TIME(PS) = 5102.000 TEMP(K) = 295.99 PRESS = -94.8 Etot = -11571.7580 EKtot = 2668.0325 EPtot = -14239.7905 BOND = 4.9287 ANGLE = 15.7403 DIHED = 17.3106 1-4 NB = 13.0771 1-4 EEL = 17.9279 VDWAALS = 2097.2130 EELEC = -16405.9881 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.9228 VIRIAL = 1427.7876 VOLUME = 45848.4222 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.77134 0.00000 0.00000 wrapping first mol.: -35.77134 0.00000 0.00000 NSTEP = 1552000 TIME(PS) = 5104.000 TEMP(K) = 302.22 PRESS = 163.2 Etot = -11648.9126 EKtot = 2724.1465 EPtot = -14373.0590 BOND = 9.3836 ANGLE = 14.0791 DIHED = 17.8007 1-4 NB = 8.3986 1-4 EEL = 15.7054 VDWAALS = 2180.6831 EELEC = -16619.1095 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.8478 VIRIAL = 1219.5290 VOLUME = 45772.2840 Density = 0.9866 ------------------------------------------------------------------------------ wrapping first mol.: -35.79739 0.00000 0.00000 wrapping first mol.: -35.79739 0.00000 0.00000 NSTEP = 1553000 TIME(PS) = 5106.000 TEMP(K) = 296.26 PRESS = -154.2 Etot = -11631.8952 EKtot = 2670.4333 EPtot = -14302.3286 BOND = 8.6561 ANGLE = 19.7876 DIHED = 18.1895 1-4 NB = 9.7721 1-4 EEL = 15.3857 VDWAALS = 2089.6989 EELEC = -16463.8184 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.7992 VIRIAL = 1478.5449 VOLUME = 45872.9806 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.87217 0.00000 0.00000 wrapping first mol.: -35.87217 0.00000 0.00000 NSTEP = 1554000 TIME(PS) = 5108.000 TEMP(K) = 303.55 PRESS = -86.6 Etot = -11576.3183 EKtot = 2736.1462 EPtot = -14312.4645 BOND = 5.6731 ANGLE = 13.3672 DIHED = 18.5413 1-4 NB = 11.3558 1-4 EEL = 15.9354 VDWAALS = 2135.1994 EELEC = -16512.5367 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.9276 VIRIAL = 1464.2213 VOLUME = 46160.9558 Density = 0.9783 ------------------------------------------------------------------------------ wrapping first mol.: -35.80516 0.00000 0.00000 wrapping first mol.: -35.80516 0.00000 0.00000 NSTEP = 1555000 TIME(PS) = 5110.000 TEMP(K) = 299.35 PRESS = -23.6 Etot = -11561.3367 EKtot = 2698.2664 EPtot = -14259.6030 BOND = 5.6578 ANGLE = 16.0902 DIHED = 18.5526 1-4 NB = 13.4826 1-4 EEL = 16.8317 VDWAALS = 2144.7672 EELEC = -16474.9851 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.3168 VIRIAL = 1352.7063 VOLUME = 45902.5978 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.82861 0.00000 0.00000 wrapping first mol.: -35.82861 0.00000 0.00000 NSTEP = 1556000 TIME(PS) = 5112.000 TEMP(K) = 302.89 PRESS = 43.1 Etot = -11526.6023 EKtot = 2730.2439 EPtot = -14256.8462 BOND = 7.6389 ANGLE = 15.5372 DIHED = 18.5442 1-4 NB = 11.4837 1-4 EEL = 17.2152 VDWAALS = 2129.6534 EELEC = -16456.9188 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.0182 VIRIAL = 1297.1717 VOLUME = 45992.7351 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.84755 0.00000 0.00000 wrapping first mol.: -35.84755 0.00000 0.00000 NSTEP = 1557000 TIME(PS) = 5114.000 TEMP(K) = 299.67 PRESS = 391.7 Etot = -11530.2239 EKtot = 2701.1526 EPtot = -14231.3765 BOND = 4.7878 ANGLE = 11.0113 DIHED = 18.2439 1-4 NB = 11.6744 1-4 EEL = 16.1355 VDWAALS = 2190.7514 EELEC = -16483.9807 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.4184 VIRIAL = 977.8191 VOLUME = 46064.9613 Density = 0.9803 ------------------------------------------------------------------------------ wrapping first mol.: -35.81988 0.00000 0.00000 wrapping first mol.: -35.81988 0.00000 0.00000 NSTEP = 1558000 TIME(PS) = 5116.000 TEMP(K) = 303.19 PRESS = 67.7 Etot = -11625.7885 EKtot = 2732.9236 EPtot = -14358.7121 BOND = 7.8888 ANGLE = 17.9252 DIHED = 18.0049 1-4 NB = 9.2320 1-4 EEL = 17.8267 VDWAALS = 2172.1982 EELEC = -16601.7878 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.9860 VIRIAL = 1291.7835 VOLUME = 45959.0393 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.77177 0.00000 0.00000 wrapping first mol.: -35.77177 0.00000 0.00000 NSTEP = 1559000 TIME(PS) = 5118.000 TEMP(K) = 298.72 PRESS = -339.5 Etot = -11599.2615 EKtot = 2692.6047 EPtot = -14291.8662 BOND = 2.8246 ANGLE = 12.4817 DIHED = 17.3571 1-4 NB = 12.2308 1-4 EEL = 18.5044 VDWAALS = 2056.3010 EELEC = -16411.5659 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.2466 VIRIAL = 1643.7668 VOLUME = 45774.9414 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.76974 0.00000 0.00000 wrapping first mol.: -35.76974 0.00000 0.00000 NSTEP = 1560000 TIME(PS) = 5120.000 TEMP(K) = 298.88 PRESS = 69.1 Etot = -11519.4372 EKtot = 2694.1023 EPtot = -14213.5395 BOND = 2.9805 ANGLE = 20.8116 DIHED = 18.2472 1-4 NB = 12.7482 1-4 EEL = 18.0257 VDWAALS = 2093.8817 EELEC = -16380.2345 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.8855 VIRIAL = 1282.6126 VOLUME = 45766.3245 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.77739 0.00000 0.00000 wrapping first mol.: -35.77739 0.00000 0.00000 NSTEP = 1561000 TIME(PS) = 5122.000 TEMP(K) = 295.87 PRESS = -216.7 Etot = -11504.4853 EKtot = 2666.9736 EPtot = -14171.4590 BOND = 5.6760 ANGLE = 15.4356 DIHED = 19.5999 1-4 NB = 14.3048 1-4 EEL = 18.0851 VDWAALS = 2047.7010 EELEC = -16292.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1279.8386 VIRIAL = 1494.0779 VOLUME = 45796.2882 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.78893 0.00000 0.00000 wrapping first mol.: -35.78893 0.00000 0.00000 NSTEP = 1562000 TIME(PS) = 5124.000 TEMP(K) = 294.46 PRESS = 59.7 Etot = -11614.5022 EKtot = 2654.2217 EPtot = -14268.7239 BOND = 3.4204 ANGLE = 16.4653 DIHED = 17.1253 1-4 NB = 11.1391 1-4 EEL = 18.2848 VDWAALS = 2129.7937 EELEC = -16464.9525 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.9127 VIRIAL = 1260.7983 VOLUME = 45840.0596 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.82322 0.00000 0.00000 wrapping first mol.: -35.82322 0.00000 0.00000 NSTEP = 1563000 TIME(PS) = 5126.000 TEMP(K) = 298.96 PRESS = -4.1 Etot = -11587.5325 EKtot = 2694.7673 EPtot = -14282.2998 BOND = 7.7858 ANGLE = 13.8433 DIHED = 18.4043 1-4 NB = 10.5118 1-4 EEL = 18.5920 VDWAALS = 2142.7060 EELEC = -16494.1430 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.2774 VIRIAL = 1335.3033 VOLUME = 45972.0678 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.80750 0.00000 0.00000 wrapping first mol.: -35.80750 0.00000 0.00000 NSTEP = 1564000 TIME(PS) = 5128.000 TEMP(K) = 298.48 PRESS = -16.3 Etot = -11664.6320 EKtot = 2690.4583 EPtot = -14355.0902 BOND = 6.5705 ANGLE = 14.6359 DIHED = 16.6316 1-4 NB = 10.0890 1-4 EEL = 18.3696 VDWAALS = 2148.3096 EELEC = -16569.6964 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.6502 VIRIAL = 1375.8471 VOLUME = 45911.5744 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.78851 0.00000 0.00000 wrapping first mol.: -35.78851 0.00000 0.00000 NSTEP = 1565000 TIME(PS) = 5130.000 TEMP(K) = 296.06 PRESS = -35.3 Etot = -11657.0947 EKtot = 2668.6509 EPtot = -14325.7456 BOND = 6.1547 ANGLE = 20.3062 DIHED = 17.9892 1-4 NB = 11.1094 1-4 EEL = 16.1850 VDWAALS = 2145.6308 EELEC = -16543.1209 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.0751 VIRIAL = 1392.9635 VOLUME = 45838.6313 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.72362 0.00000 0.00000 wrapping first mol.: -35.72362 0.00000 0.00000 NSTEP = 1566000 TIME(PS) = 5132.000 TEMP(K) = 298.04 PRESS = -573.6 Etot = -11695.9272 EKtot = 2686.5410 EPtot = -14382.4682 BOND = 3.5037 ANGLE = 11.5863 DIHED = 17.6559 1-4 NB = 12.2627 1-4 EEL = 18.3904 VDWAALS = 2040.0998 EELEC = -16485.9670 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.2707 VIRIAL = 1877.8784 VOLUME = 45590.8271 Density = 0.9905 ------------------------------------------------------------------------------ wrapping first mol.: -35.74674 0.00000 0.00000 wrapping first mol.: -35.74674 0.00000 0.00000 NSTEP = 1567000 TIME(PS) = 5134.000 TEMP(K) = 294.71 PRESS = 15.6 Etot = -11699.5644 EKtot = 2656.4956 EPtot = -14356.0600 BOND = 2.8399 ANGLE = 12.4980 DIHED = 17.7036 1-4 NB = 12.3586 1-4 EEL = 17.5550 VDWAALS = 2151.0926 EELEC = -16570.1077 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.9251 VIRIAL = 1298.5446 VOLUME = 45678.2183 Density = 0.9886 ------------------------------------------------------------------------------ wrapping first mol.: -35.72889 0.00000 0.00000 wrapping first mol.: -35.72889 0.00000 0.00000 NSTEP = 1568000 TIME(PS) = 5136.000 TEMP(K) = 299.05 PRESS = 134.6 Etot = -11605.6611 EKtot = 2695.5691 EPtot = -14301.2302 BOND = 3.4808 ANGLE = 16.2801 DIHED = 17.3873 1-4 NB = 13.3022 1-4 EEL = 16.4081 VDWAALS = 2156.9211 EELEC = -16525.0097 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.2561 VIRIAL = 1195.6595 VOLUME = 45609.5848 Density = 0.9901 ------------------------------------------------------------------------------ wrapping first mol.: -35.78008 0.00000 0.00000 wrapping first mol.: -35.78008 0.00000 0.00000 NSTEP = 1569000 TIME(PS) = 5138.000 TEMP(K) = 304.92 PRESS = -98.2 Etot = -11560.2362 EKtot = 2748.4890 EPtot = -14308.7252 BOND = 5.4429 ANGLE = 19.7240 DIHED = 18.7830 1-4 NB = 12.2615 1-4 EEL = 16.6140 VDWAALS = 2091.1236 EELEC = -16472.6742 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1416.8180 VIRIAL = 1513.9134 VOLUME = 45806.3501 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.76240 0.00000 0.00000 wrapping first mol.: -35.76240 0.00000 0.00000 NSTEP = 1570000 TIME(PS) = 5140.000 TEMP(K) = 295.86 PRESS = 611.8 Etot = -11568.3890 EKtot = 2666.8933 EPtot = -14235.2823 BOND = 2.6011 ANGLE = 18.5718 DIHED = 17.4868 1-4 NB = 14.5645 1-4 EEL = 16.5033 VDWAALS = 2227.3881 EELEC = -16532.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.1459 VIRIAL = 704.9372 VOLUME = 45737.0606 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -35.79073 0.00000 0.00000 wrapping first mol.: -35.79073 0.00000 0.00000 NSTEP = 1571000 TIME(PS) = 5142.000 TEMP(K) = 296.68 PRESS = 228.9 Etot = -11725.3998 EKtot = 2674.2087 EPtot = -14399.6086 BOND = 4.1607 ANGLE = 18.0231 DIHED = 16.8033 1-4 NB = 13.7961 1-4 EEL = 17.6931 VDWAALS = 2213.7200 EELEC = -16683.8049 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.5442 VIRIAL = 1075.9663 VOLUME = 45846.6039 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.78689 0.00000 0.00000 wrapping first mol.: -35.78689 0.00000 0.00000 NSTEP = 1572000 TIME(PS) = 5144.000 TEMP(K) = 304.22 PRESS = 32.3 Etot = -11558.5071 EKtot = 2742.1877 EPtot = -14300.6949 BOND = 5.5666 ANGLE = 16.8403 DIHED = 17.1478 1-4 NB = 9.7285 1-4 EEL = 16.6700 VDWAALS = 2125.5078 EELEC = -16492.1559 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.5372 VIRIAL = 1337.6018 VOLUME = 45832.2723 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.78619 0.00000 0.00000 wrapping first mol.: -35.78619 0.00000 0.00000 NSTEP = 1573000 TIME(PS) = 5146.000 TEMP(K) = 289.90 PRESS = -200.7 Etot = -11628.3288 EKtot = 2613.1392 EPtot = -14241.4680 BOND = 6.8969 ANGLE = 17.4161 DIHED = 17.2502 1-4 NB = 11.9941 1-4 EEL = 17.6762 VDWAALS = 2079.9775 EELEC = -16392.6790 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1289.4756 VIRIAL = 1488.1217 VOLUME = 45830.0356 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.75865 0.00000 0.00000 wrapping first mol.: -35.75865 0.00000 0.00000 NSTEP = 1574000 TIME(PS) = 5148.000 TEMP(K) = 296.69 PRESS = 89.6 Etot = -11674.2716 EKtot = 2674.2969 EPtot = -14348.5685 BOND = 3.9140 ANGLE = 10.2291 DIHED = 16.5957 1-4 NB = 11.2415 1-4 EEL = 18.6848 VDWAALS = 2161.9544 EELEC = -16571.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.7349 VIRIAL = 1267.2786 VOLUME = 45723.7240 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -35.81220 0.00000 0.00000 wrapping first mol.: -35.81220 0.00000 0.00000 NSTEP = 1575000 TIME(PS) = 5150.000 TEMP(K) = 306.53 PRESS = 431.2 Etot = -11614.8588 EKtot = 2763.0039 EPtot = -14377.8627 BOND = 2.3463 ANGLE = 20.0881 DIHED = 17.6869 1-4 NB = 12.4192 1-4 EEL = 17.1907 VDWAALS = 2255.5893 EELEC = -16703.1832 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.8764 VIRIAL = 943.2358 VOLUME = 45928.7379 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.82285 0.00000 0.00000 wrapping first mol.: -35.82285 0.00000 0.00000 NSTEP = 1576000 TIME(PS) = 5152.000 TEMP(K) = 303.16 PRESS = -45.6 Etot = -11617.7369 EKtot = 2732.6384 EPtot = -14350.3753 BOND = 5.3235 ANGLE = 15.9284 DIHED = 18.2077 1-4 NB = 10.9727 1-4 EEL = 16.8790 VDWAALS = 2150.8833 EELEC = -16568.5700 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.2374 VIRIAL = 1417.4765 VOLUME = 45970.7215 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.78158 0.00000 0.00000 wrapping first mol.: -35.78158 0.00000 0.00000 NSTEP = 1577000 TIME(PS) = 5154.000 TEMP(K) = 291.76 PRESS = 268.9 Etot = -11732.0252 EKtot = 2629.8728 EPtot = -14361.8980 BOND = 7.9061 ANGLE = 16.0964 DIHED = 18.3678 1-4 NB = 11.0242 1-4 EEL = 16.6959 VDWAALS = 2225.8915 EELEC = -16657.8800 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.1893 VIRIAL = 1043.1695 VOLUME = 45811.3627 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.80266 0.00000 0.00000 wrapping first mol.: -35.80266 0.00000 0.00000 NSTEP = 1578000 TIME(PS) = 5156.000 TEMP(K) = 302.87 PRESS = -257.0 Etot = -11466.1211 EKtot = 2730.0681 EPtot = -14196.1892 BOND = 3.6261 ANGLE = 14.0052 DIHED = 18.5774 1-4 NB = 13.5106 1-4 EEL = 17.0185 VDWAALS = 2038.1399 EELEC = -16301.0668 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1381.2828 VIRIAL = 1635.9210 VOLUME = 45893.4838 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.77170 0.00000 0.00000 wrapping first mol.: -35.77170 0.00000 0.00000 NSTEP = 1579000 TIME(PS) = 5158.000 TEMP(K) = 296.96 PRESS = 609.6 Etot = -11601.8808 EKtot = 2676.7234 EPtot = -14278.6042 BOND = 2.3517 ANGLE = 14.0442 DIHED = 17.9719 1-4 NB = 14.6541 1-4 EEL = 16.5068 VDWAALS = 2229.7950 EELEC = -16573.9279 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.8916 VIRIAL = 710.4209 VOLUME = 45772.7262 Density = 0.9866 ------------------------------------------------------------------------------ wrapping first mol.: -35.78664 0.00000 0.00000 wrapping first mol.: -35.78664 0.00000 0.00000 NSTEP = 1580000 TIME(PS) = 5160.000 TEMP(K) = 299.44 PRESS = 271.2 Etot = -11651.0293 EKtot = 2699.0920 EPtot = -14350.1214 BOND = 7.7232 ANGLE = 15.6658 DIHED = 17.9967 1-4 NB = 11.3305 1-4 EEL = 15.7492 VDWAALS = 2202.1016 EELEC = -16620.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.4124 VIRIAL = 1057.9995 VOLUME = 45830.8058 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.75589 0.00000 0.00000 wrapping first mol.: -35.75589 0.00000 0.00000 NSTEP = 1581000 TIME(PS) = 5162.000 TEMP(K) = 291.20 PRESS = 59.6 Etot = -11706.1482 EKtot = 2624.8914 EPtot = -14331.0396 BOND = 3.6714 ANGLE = 11.9302 DIHED = 18.2575 1-4 NB = 12.5384 1-4 EEL = 16.6724 VDWAALS = 2144.0694 EELEC = -16538.1789 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1301.3107 VIRIAL = 1242.4596 VOLUME = 45713.1974 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: -35.78597 0.00000 0.00000 wrapping first mol.: -35.78597 0.00000 0.00000 NSTEP = 1582000 TIME(PS) = 5164.000 TEMP(K) = 304.65 PRESS = 554.1 Etot = -11521.4503 EKtot = 2746.0535 EPtot = -14267.5038 BOND = 4.6348 ANGLE = 14.4781 DIHED = 17.9061 1-4 NB = 12.6551 1-4 EEL = 17.1837 VDWAALS = 2205.4665 EELEC = -16539.8282 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.0712 VIRIAL = 830.8007 VOLUME = 45827.6554 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.78957 0.00000 0.00000 wrapping first mol.: -35.78957 0.00000 0.00000 NSTEP = 1583000 TIME(PS) = 5166.000 TEMP(K) = 307.60 PRESS = -231.5 Etot = -11512.8166 EKtot = 2772.7036 EPtot = -14285.5202 BOND = 2.1785 ANGLE = 11.5796 DIHED = 17.2851 1-4 NB = 11.3941 1-4 EEL = 17.4764 VDWAALS = 2073.1351 EELEC = -16418.5689 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.6004 VIRIAL = 1594.7270 VOLUME = 45843.1068 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.79715 0.00000 0.00000 wrapping first mol.: -35.79715 0.00000 0.00000 NSTEP = 1584000 TIME(PS) = 5168.000 TEMP(K) = 307.90 PRESS = 33.5 Etot = -11506.8553 EKtot = 2775.3677 EPtot = -14282.2230 BOND = 5.9156 ANGLE = 17.1821 DIHED = 18.6634 1-4 NB = 11.0055 1-4 EEL = 17.9647 VDWAALS = 2144.8889 EELEC = -16497.8433 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1423.1244 VIRIAL = 1389.9424 VOLUME = 45871.6718 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.80242 0.00000 0.00000 wrapping first mol.: -35.80242 0.00000 0.00000 NSTEP = 1585000 TIME(PS) = 5170.000 TEMP(K) = 302.07 PRESS = -136.2 Etot = -11570.2597 EKtot = 2722.8037 EPtot = -14293.0634 BOND = 4.8167 ANGLE = 15.6212 DIHED = 17.1025 1-4 NB = 10.1264 1-4 EEL = 17.1194 VDWAALS = 2102.6515 EELEC = -16460.5011 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.5833 VIRIAL = 1487.5118 VOLUME = 45892.3148 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.77889 0.00000 0.00000 wrapping first mol.: -35.77889 0.00000 0.00000 NSTEP = 1586000 TIME(PS) = 5172.000 TEMP(K) = 298.57 PRESS = -18.8 Etot = -11644.9185 EKtot = 2691.2625 EPtot = -14336.1809 BOND = 3.2699 ANGLE = 12.6836 DIHED = 18.0440 1-4 NB = 12.7728 1-4 EEL = 18.0323 VDWAALS = 2135.5546 EELEC = -16536.5380 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.0306 VIRIAL = 1351.5728 VOLUME = 45801.6153 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.81184 0.00000 0.00000 wrapping first mol.: -35.81184 0.00000 0.00000 NSTEP = 1587000 TIME(PS) = 5174.000 TEMP(K) = 299.08 PRESS = 158.0 Etot = -11648.8838 EKtot = 2695.9060 EPtot = -14344.7898 BOND = 3.8569 ANGLE = 13.9084 DIHED = 19.5370 1-4 NB = 12.3513 1-4 EEL = 17.4027 VDWAALS = 2198.4307 EELEC = -16610.2769 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.7419 VIRIAL = 1164.0714 VOLUME = 45927.9397 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.82807 0.00000 0.00000 wrapping first mol.: -35.82807 0.00000 0.00000 NSTEP = 1588000 TIME(PS) = 5176.000 TEMP(K) = 306.32 PRESS = 1.9 Etot = -11490.0484 EKtot = 2761.1140 EPtot = -14251.1624 BOND = 3.3191 ANGLE = 12.2565 DIHED = 17.4059 1-4 NB = 12.5011 1-4 EEL = 17.1371 VDWAALS = 2102.4250 EELEC = -16416.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.3963 VIRIAL = 1367.5506 VOLUME = 45990.7042 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: -35.84258 0.00000 0.00000 wrapping first mol.: -35.84258 0.00000 0.00000 NSTEP = 1589000 TIME(PS) = 5178.000 TEMP(K) = 305.14 PRESS = 297.8 Etot = -11628.0218 EKtot = 2750.5010 EPtot = -14378.5228 BOND = 7.8582 ANGLE = 10.7508 DIHED = 17.2540 1-4 NB = 11.2798 1-4 EEL = 17.9094 VDWAALS = 2243.5828 EELEC = -16687.1578 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.8263 VIRIAL = 1045.7299 VOLUME = 46046.0299 Density = 0.9807 ------------------------------------------------------------------------------ wrapping first mol.: -35.85359 0.00000 0.00000 wrapping first mol.: -35.85359 0.00000 0.00000 NSTEP = 1590000 TIME(PS) = 5180.000 TEMP(K) = 303.69 PRESS = 21.3 Etot = -11472.1696 EKtot = 2737.3970 EPtot = -14209.5666 BOND = 2.5687 ANGLE = 14.5951 DIHED = 17.7718 1-4 NB = 12.7921 1-4 EEL = 16.6784 VDWAALS = 2104.2761 EELEC = -16378.2487 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.7204 VIRIAL = 1345.5112 VOLUME = 46089.0114 Density = 0.9798 ------------------------------------------------------------------------------ wrapping first mol.: -35.83496 0.00000 0.00000 wrapping first mol.: -35.83496 0.00000 0.00000 NSTEP = 1591000 TIME(PS) = 5182.000 TEMP(K) = 303.18 PRESS = -6.8 Etot = -11497.1107 EKtot = 2732.8262 EPtot = -14229.9368 BOND = 4.9187 ANGLE = 13.2078 DIHED = 18.2442 1-4 NB = 13.0222 1-4 EEL = 16.8181 VDWAALS = 2123.8490 EELEC = -16419.9969 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.0692 VIRIAL = 1354.8453 VOLUME = 46017.2724 Density = 0.9813 ------------------------------------------------------------------------------ wrapping first mol.: -35.81449 0.00000 0.00000 wrapping first mol.: -35.81449 0.00000 0.00000 NSTEP = 1592000 TIME(PS) = 5184.000 TEMP(K) = 305.63 PRESS = -559.0 Etot = -11512.6667 EKtot = 2754.8779 EPtot = -14267.5447 BOND = 6.9569 ANGLE = 17.0608 DIHED = 18.7478 1-4 NB = 10.4801 1-4 EEL = 17.9837 VDWAALS = 1998.1475 EELEC = -16336.9216 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.2440 VIRIAL = 1939.7242 VOLUME = 45939.6042 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.81432 0.00000 0.00000 wrapping first mol.: -35.81432 0.00000 0.00000 NSTEP = 1593000 TIME(PS) = 5186.000 TEMP(K) = 304.22 PRESS = 152.5 Etot = -11550.8124 EKtot = 2742.2388 EPtot = -14293.0512 BOND = 2.8740 ANGLE = 10.8527 DIHED = 18.7290 1-4 NB = 12.6012 1-4 EEL = 17.8669 VDWAALS = 2162.5971 EELEC = -16518.5721 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.1432 VIRIAL = 1198.8868 VOLUME = 45937.5011 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.81515 0.00000 0.00000 wrapping first mol.: -35.81515 0.00000 0.00000 NSTEP = 1594000 TIME(PS) = 5188.000 TEMP(K) = 300.02 PRESS = -46.0 Etot = -11537.0089 EKtot = 2704.3083 EPtot = -14241.3172 BOND = 2.2875 ANGLE = 13.7494 DIHED = 18.3274 1-4 NB = 14.3067 1-4 EEL = 16.5994 VDWAALS = 2095.5036 EELEC = -16402.0912 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1392.0112 VIRIAL = 1437.5906 VOLUME = 45941.0894 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.81991 0.00000 0.00000 wrapping first mol.: -35.81991 0.00000 0.00000 NSTEP = 1595000 TIME(PS) = 5190.000 TEMP(K) = 297.05 PRESS = -152.9 Etot = -11576.0140 EKtot = 2677.6194 EPtot = -14253.6334 BOND = 3.2277 ANGLE = 13.8735 DIHED = 18.6351 1-4 NB = 13.5557 1-4 EEL = 16.7611 VDWAALS = 2087.8331 EELEC = -16407.5196 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.7683 VIRIAL = 1495.5053 VOLUME = 45959.6409 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.77686 0.00000 0.00000 wrapping first mol.: -35.77686 0.00000 0.00000 NSTEP = 1596000 TIME(PS) = 5192.000 TEMP(K) = 311.24 PRESS = -223.9 Etot = -11545.0269 EKtot = 2805.5020 EPtot = -14350.5288 BOND = 4.1497 ANGLE = 20.5846 DIHED = 18.3506 1-4 NB = 10.7360 1-4 EEL = 15.7713 VDWAALS = 2105.4288 EELEC = -16525.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.8032 VIRIAL = 1599.1931 VOLUME = 45794.2701 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.77989 0.00000 0.00000 wrapping first mol.: -35.77989 0.00000 0.00000 NSTEP = 1597000 TIME(PS) = 5194.000 TEMP(K) = 302.68 PRESS = 145.2 Etot = -11655.7882 EKtot = 2728.3271 EPtot = -14384.1153 BOND = 4.2169 ANGLE = 15.5721 DIHED = 18.0011 1-4 NB = 13.0994 1-4 EEL = 16.1532 VDWAALS = 2202.3572 EELEC = -16653.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.4908 VIRIAL = 1188.8755 VOLUME = 45805.1338 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.78397 0.00000 0.00000 wrapping first mol.: -35.78397 0.00000 0.00000 NSTEP = 1598000 TIME(PS) = 5196.000 TEMP(K) = 296.42 PRESS = 599.1 Etot = -11590.8488 EKtot = 2671.9424 EPtot = -14262.7912 BOND = 5.1137 ANGLE = 22.9179 DIHED = 17.4696 1-4 NB = 13.3537 1-4 EEL = 16.0852 VDWAALS = 2234.0568 EELEC = -16571.7882 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.3639 VIRIAL = 766.6908 VOLUME = 45819.8750 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.84580 0.00000 0.00000 wrapping first mol.: -35.84580 0.00000 0.00000 NSTEP = 1599000 TIME(PS) = 5198.000 TEMP(K) = 292.60 PRESS = -274.3 Etot = -11563.7354 EKtot = 2637.4822 EPtot = -14201.2176 BOND = 4.2741 ANGLE = 12.5360 DIHED = 17.2798 1-4 NB = 13.1515 1-4 EEL = 16.7246 VDWAALS = 2046.4543 EELEC = -16311.6379 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1287.0377 VIRIAL = 1559.8435 VOLUME = 46059.5944 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -35.76944 0.00000 0.00000 wrapping first mol.: -35.76944 0.00000 0.00000 NSTEP = 1600000 TIME(PS) = 5200.000 TEMP(K) = 295.20 PRESS = -98.4 Etot = -11655.3926 EKtot = 2660.8911 EPtot = -14316.2837 BOND = 3.0889 ANGLE = 16.8743 DIHED = 19.1707 1-4 NB = 11.0755 1-4 EEL = 16.4432 VDWAALS = 2111.6068 EELEC = -16494.5431 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.5224 VIRIAL = 1440.7279 VOLUME = 45765.5147 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.78073 0.00000 0.00000 wrapping first mol.: -35.78073 0.00000 0.00000 NSTEP = 1601000 TIME(PS) = 5202.000 TEMP(K) = 301.65 PRESS = -14.8 Etot = -11548.0691 EKtot = 2719.0090 EPtot = -14267.0782 BOND = 9.1966 ANGLE = 17.3260 DIHED = 18.2193 1-4 NB = 10.4650 1-4 EEL = 16.7933 VDWAALS = 2106.1972 EELEC = -16445.2755 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.0566 VIRIAL = 1374.7313 VOLUME = 45808.7061 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.74701 0.00000 0.00000 wrapping first mol.: -35.74701 0.00000 0.00000 NSTEP = 1602000 TIME(PS) = 5204.000 TEMP(K) = 296.72 PRESS = -321.9 Etot = -11718.1474 EKtot = 2674.6035 EPtot = -14392.7509 BOND = 7.6984 ANGLE = 13.9468 DIHED = 18.2789 1-4 NB = 11.1911 1-4 EEL = 16.6842 VDWAALS = 2088.9272 EELEC = -16549.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.7028 VIRIAL = 1659.1499 VOLUME = 45679.9133 Density = 0.9886 ------------------------------------------------------------------------------ wrapping first mol.: -35.79394 0.00000 0.00000 wrapping first mol.: -35.79394 0.00000 0.00000 NSTEP = 1603000 TIME(PS) = 5206.000 TEMP(K) = 298.79 PRESS = -167.6 Etot = -11550.1553 EKtot = 2693.3079 EPtot = -14243.4632 BOND = 3.3529 ANGLE = 12.4056 DIHED = 17.3689 1-4 NB = 11.3051 1-4 EEL = 16.1293 VDWAALS = 2078.3189 EELEC = -16382.3439 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.8477 VIRIAL = 1492.8372 VOLUME = 45859.7619 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.73307 0.00000 0.00000 wrapping first mol.: -35.73307 0.00000 0.00000 NSTEP = 1604000 TIME(PS) = 5208.000 TEMP(K) = 300.85 PRESS = 126.9 Etot = -11535.0505 EKtot = 2711.8433 EPtot = -14246.8938 BOND = 3.0226 ANGLE = 15.7788 DIHED = 18.9304 1-4 NB = 15.1425 1-4 EEL = 17.1243 VDWAALS = 2124.5790 EELEC = -16441.4713 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.8383 VIRIAL = 1231.8401 VOLUME = 45625.5781 Density = 0.9897 ------------------------------------------------------------------------------ wrapping first mol.: -35.78472 0.00000 0.00000 wrapping first mol.: -35.78472 0.00000 0.00000 NSTEP = 1605000 TIME(PS) = 5210.000 TEMP(K) = 300.29 PRESS = 89.1 Etot = -11636.0664 EKtot = 2706.7954 EPtot = -14342.8618 BOND = 4.6671 ANGLE = 17.0272 DIHED = 17.9797 1-4 NB = 11.7131 1-4 EEL = 16.0961 VDWAALS = 2158.2213 EELEC = -16568.5663 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.3225 VIRIAL = 1273.1703 VOLUME = 45823.8088 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.75411 0.00000 0.00000 wrapping first mol.: -35.75411 0.00000 0.00000 NSTEP = 1606000 TIME(PS) = 5212.000 TEMP(K) = 298.87 PRESS = 196.2 Etot = -11548.0106 EKtot = 2693.9446 EPtot = -14241.9552 BOND = 3.3582 ANGLE = 10.9220 DIHED = 19.1253 1-4 NB = 11.9240 1-4 EEL = 16.0365 VDWAALS = 2132.8390 EELEC = -16436.1603 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.8470 VIRIAL = 1162.2653 VOLUME = 45706.1143 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: -35.76642 0.00000 0.00000 wrapping first mol.: -35.76642 0.00000 0.00000 NSTEP = 1607000 TIME(PS) = 5214.000 TEMP(K) = 298.70 PRESS = -54.0 Etot = -11595.6573 EKtot = 2692.4709 EPtot = -14288.1283 BOND = 6.2604 ANGLE = 16.5152 DIHED = 17.9801 1-4 NB = 11.9383 1-4 EEL = 16.4105 VDWAALS = 2112.0755 EELEC = -16469.3083 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.4505 VIRIAL = 1383.8188 VOLUME = 45753.8314 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: -35.70064 0.00000 0.00000 wrapping first mol.: -35.70064 0.00000 0.00000 NSTEP = 1608000 TIME(PS) = 5216.000 TEMP(K) = 302.44 PRESS = 197.4 Etot = -11518.8997 EKtot = 2726.1846 EPtot = -14245.0843 BOND = 4.9474 ANGLE = 11.9446 DIHED = 17.9194 1-4 NB = 14.6974 1-4 EEL = 16.9797 VDWAALS = 2139.2447 EELEC = -16450.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.4344 VIRIAL = 1146.5068 VOLUME = 45501.3364 Density = 0.9925 ------------------------------------------------------------------------------ wrapping first mol.: -35.73929 0.00000 0.00000 wrapping first mol.: -35.73929 0.00000 0.00000 NSTEP = 1609000 TIME(PS) = 5218.000 TEMP(K) = 295.07 PRESS = -211.6 Etot = -11685.7271 EKtot = 2659.7078 EPtot = -14345.4349 BOND = 8.6754 ANGLE = 14.3326 DIHED = 18.1533 1-4 NB = 9.4761 1-4 EEL = 16.2185 VDWAALS = 2089.2989 EELEC = -16501.5897 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.7094 VIRIAL = 1517.2850 VOLUME = 45650.1180 Density = 0.9892 ------------------------------------------------------------------------------ wrapping first mol.: -35.74389 0.00000 0.00000 wrapping first mol.: -35.74389 0.00000 0.00000 NSTEP = 1610000 TIME(PS) = 5220.000 TEMP(K) = 298.83 PRESS = -227.0 Etot = -11528.0340 EKtot = 2693.6558 EPtot = -14221.6897 BOND = 7.2806 ANGLE = 20.4222 DIHED = 18.1670 1-4 NB = 8.5514 1-4 EEL = 17.3179 VDWAALS = 2049.2447 EELEC = -16342.6736 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.2210 VIRIAL = 1551.0176 VOLUME = 45667.7796 Density = 0.9888 ------------------------------------------------------------------------------ wrapping first mol.: -35.76078 0.00000 0.00000 wrapping first mol.: -35.76078 0.00000 0.00000 NSTEP = 1611000 TIME(PS) = 5222.000 TEMP(K) = 301.99 PRESS = -215.1 Etot = -11539.9106 EKtot = 2722.0947 EPtot = -14262.0053 BOND = 5.9078 ANGLE = 11.0226 DIHED = 18.0609 1-4 NB = 11.5220 1-4 EEL = 17.9422 VDWAALS = 2061.2141 EELEC = -16387.6750 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1387.3565 VIRIAL = 1599.7039 VOLUME = 45732.5214 Density = 0.9874 ------------------------------------------------------------------------------ wrapping first mol.: -35.79706 0.00000 0.00000 wrapping first mol.: -35.79706 0.00000 0.00000 NSTEP = 1612000 TIME(PS) = 5224.000 TEMP(K) = 299.24 PRESS = 208.0 Etot = -11632.2094 EKtot = 2697.2996 EPtot = -14329.5089 BOND = 3.8659 ANGLE = 14.2573 DIHED = 18.4881 1-4 NB = 13.0213 1-4 EEL = 17.7658 VDWAALS = 2190.9219 EELEC = -16587.8292 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.1940 VIRIAL = 1110.2218 VOLUME = 45870.9955 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.80709 0.00000 0.00000 wrapping first mol.: -35.80709 0.00000 0.00000 NSTEP = 1613000 TIME(PS) = 5226.000 TEMP(K) = 299.75 PRESS = -98.4 Etot = -11694.2588 EKtot = 2701.9375 EPtot = -14396.1963 BOND = 4.9590 ANGLE = 15.2719 DIHED = 17.2615 1-4 NB = 14.8127 1-4 EEL = 18.3209 VDWAALS = 2153.2408 EELEC = -16620.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.8293 VIRIAL = 1466.3485 VOLUME = 45910.1921 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.78236 0.00000 0.00000 wrapping first mol.: -35.78236 0.00000 0.00000 NSTEP = 1614000 TIME(PS) = 5228.000 TEMP(K) = 288.76 PRESS = 268.3 Etot = -11579.3386 EKtot = 2602.8562 EPtot = -14182.1948 BOND = 4.0939 ANGLE = 11.9564 DIHED = 18.3043 1-4 NB = 13.1540 1-4 EEL = 17.2567 VDWAALS = 2135.6499 EELEC = -16382.6099 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1278.8364 VIRIAL = 1013.4758 VOLUME = 45814.3903 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.74937 0.00000 0.00000 wrapping first mol.: -35.74937 0.00000 0.00000 NSTEP = 1615000 TIME(PS) = 5230.000 TEMP(K) = 300.35 PRESS = -207.4 Etot = -11649.4709 EKtot = 2707.3455 EPtot = -14356.8163 BOND = 5.2178 ANGLE = 17.5572 DIHED = 18.3140 1-4 NB = 12.1621 1-4 EEL = 18.0206 VDWAALS = 2096.0209 EELEC = -16524.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.7743 VIRIAL = 1544.3303 VOLUME = 45688.7317 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.74196 0.00000 0.00000 wrapping first mol.: -35.74196 0.00000 0.00000 NSTEP = 1616000 TIME(PS) = 5232.000 TEMP(K) = 300.69 PRESS = -335.8 Etot = -11637.5352 EKtot = 2710.3804 EPtot = -14347.9156 BOND = 4.1227 ANGLE = 16.6241 DIHED = 17.7303 1-4 NB = 11.7406 1-4 EEL = 17.4143 VDWAALS = 2063.6020 EELEC = -16479.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.1302 VIRIAL = 1710.1633 VOLUME = 45660.5861 Density = 0.9890 ------------------------------------------------------------------------------ wrapping first mol.: -35.76866 0.00000 0.00000 wrapping first mol.: -35.76866 0.00000 0.00000 NSTEP = 1617000 TIME(PS) = 5234.000 TEMP(K) = 299.30 PRESS = 7.5 Etot = -11625.4285 EKtot = 2697.8320 EPtot = -14323.2605 BOND = 3.5986 ANGLE = 14.3733 DIHED = 18.2549 1-4 NB = 11.5843 1-4 EEL = 16.4143 VDWAALS = 2140.6036 EELEC = -16528.0895 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.2116 VIRIAL = 1312.8047 VOLUME = 45762.2928 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.75736 0.00000 0.00000 wrapping first mol.: -35.75736 0.00000 0.00000 NSTEP = 1618000 TIME(PS) = 5236.000 TEMP(K) = 298.88 PRESS = 168.1 Etot = -11683.8115 EKtot = 2694.0493 EPtot = -14377.8608 BOND = 3.6863 ANGLE = 13.7940 DIHED = 18.3685 1-4 NB = 12.9738 1-4 EEL = 16.4890 VDWAALS = 2181.9745 EELEC = -16625.1469 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1381.9887 VIRIAL = 1216.0307 VOLUME = 45718.6315 Density = 0.9877 ------------------------------------------------------------------------------ wrapping first mol.: -35.81515 0.00000 0.00000 wrapping first mol.: -35.81515 0.00000 0.00000 NSTEP = 1619000 TIME(PS) = 5238.000 TEMP(K) = 302.10 PRESS = -332.5 Etot = -11543.4905 EKtot = 2723.0552 EPtot = -14266.5456 BOND = 4.1908 ANGLE = 8.5140 DIHED = 18.6853 1-4 NB = 12.2978 1-4 EEL = 18.2963 VDWAALS = 2034.2433 EELEC = -16362.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1387.2865 VIRIAL = 1717.1245 VOLUME = 45941.6688 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.79297 0.00000 0.00000 wrapping first mol.: -35.79297 0.00000 0.00000 NSTEP = 1620000 TIME(PS) = 5240.000 TEMP(K) = 296.99 PRESS = -21.5 Etot = -11621.4130 EKtot = 2677.0303 EPtot = -14298.4432 BOND = 5.2758 ANGLE = 11.9975 DIHED = 18.7740 1-4 NB = 12.0370 1-4 EEL = 15.9269 VDWAALS = 2125.1106 EELEC = -16487.5650 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.3786 VIRIAL = 1353.6808 VOLUME = 45855.7368 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.79531 0.00000 0.00000 wrapping first mol.: -35.79531 0.00000 0.00000 NSTEP = 1621000 TIME(PS) = 5242.000 TEMP(K) = 307.88 PRESS = -342.6 Etot = -11452.9685 EKtot = 2775.1938 EPtot = -14228.1624 BOND = 3.9386 ANGLE = 17.7604 DIHED = 17.6076 1-4 NB = 15.1844 1-4 EEL = 16.8013 VDWAALS = 2034.9292 EELEC = -16334.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.4132 VIRIAL = 1710.6858 VOLUME = 45865.3722 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.77228 0.00000 0.00000 wrapping first mol.: -35.77228 0.00000 0.00000 NSTEP = 1622000 TIME(PS) = 5244.000 TEMP(K) = 306.94 PRESS = 66.5 Etot = -11504.2653 EKtot = 2766.7375 EPtot = -14271.0029 BOND = 8.2830 ANGLE = 11.1000 DIHED = 17.5900 1-4 NB = 11.1208 1-4 EEL = 17.2809 VDWAALS = 2128.0655 EELEC = -16464.4430 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1395.7227 VIRIAL = 1330.0169 VOLUME = 45776.0940 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.78057 0.00000 0.00000 wrapping first mol.: -35.78057 0.00000 0.00000 NSTEP = 1623000 TIME(PS) = 5246.000 TEMP(K) = 299.32 PRESS = -298.3 Etot = -11620.5190 EKtot = 2698.0425 EPtot = -14318.5614 BOND = 5.4249 ANGLE = 13.1428 DIHED = 17.7279 1-4 NB = 13.8154 1-4 EEL = 16.9281 VDWAALS = 2086.1122 EELEC = -16471.7126 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.8850 VIRIAL = 1611.8978 VOLUME = 45808.6662 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.82009 0.00000 0.00000 wrapping first mol.: -35.82009 0.00000 0.00000 NSTEP = 1624000 TIME(PS) = 5248.000 TEMP(K) = 303.50 PRESS = 115.6 Etot = -11544.5891 EKtot = 2735.7190 EPtot = -14280.3081 BOND = 6.2094 ANGLE = 16.6745 DIHED = 17.7976 1-4 NB = 10.0684 1-4 EEL = 16.7303 VDWAALS = 2152.6790 EELEC = -16500.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.7314 VIRIAL = 1257.0493 VOLUME = 45959.7473 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.83274 0.00000 0.00000 wrapping first mol.: -35.83274 0.00000 0.00000 NSTEP = 1625000 TIME(PS) = 5250.000 TEMP(K) = 303.34 PRESS = 135.4 Etot = -11566.9114 EKtot = 2734.2397 EPtot = -14301.1512 BOND = 7.6378 ANGLE = 11.5160 DIHED = 18.0254 1-4 NB = 11.0403 1-4 EEL = 16.6445 VDWAALS = 2160.6346 EELEC = -16526.6500 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.3255 VIRIAL = 1237.8414 VOLUME = 46008.4480 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.83738 0.00000 0.00000 wrapping first mol.: -35.83738 0.00000 0.00000 NSTEP = 1626000 TIME(PS) = 5252.000 TEMP(K) = 297.57 PRESS = 76.2 Etot = -11657.1229 EKtot = 2682.2412 EPtot = -14339.3641 BOND = 6.5403 ANGLE = 13.4662 DIHED = 17.6100 1-4 NB = 9.4623 1-4 EEL = 16.8423 VDWAALS = 2191.3943 EELEC = -16594.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.9279 VIRIAL = 1232.2051 VOLUME = 46026.4468 Density = 0.9811 ------------------------------------------------------------------------------ wrapping first mol.: -35.79987 0.00000 0.00000 wrapping first mol.: -35.79987 0.00000 0.00000 NSTEP = 1627000 TIME(PS) = 5254.000 TEMP(K) = 299.77 PRESS = 110.8 Etot = -11552.6372 EKtot = 2702.1030 EPtot = -14254.7402 BOND = 3.6575 ANGLE = 14.3520 DIHED = 17.8252 1-4 NB = 12.9471 1-4 EEL = 16.7172 VDWAALS = 2143.1206 EELEC = -16463.3597 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.0280 VIRIAL = 1213.2670 VOLUME = 45882.0018 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.81180 0.00000 0.00000 wrapping first mol.: -35.81180 0.00000 0.00000 NSTEP = 1628000 TIME(PS) = 5256.000 TEMP(K) = 301.49 PRESS = 113.8 Etot = -11539.0813 EKtot = 2717.6401 EPtot = -14256.7215 BOND = 3.9672 ANGLE = 13.0347 DIHED = 18.0250 1-4 NB = 10.9953 1-4 EEL = 17.6566 VDWAALS = 2139.7252 EELEC = -16460.1255 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.1368 VIRIAL = 1260.3189 VOLUME = 45927.8756 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.73941 0.00000 0.00000 wrapping first mol.: -35.73941 0.00000 0.00000 NSTEP = 1629000 TIME(PS) = 5258.000 TEMP(K) = 301.30 PRESS = -385.1 Etot = -11594.8198 EKtot = 2715.9143 EPtot = -14310.7341 BOND = 4.6055 ANGLE = 15.9972 DIHED = 18.8946 1-4 NB = 13.0986 1-4 EEL = 18.2504 VDWAALS = 2054.5408 EELEC = -16436.1212 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.4351 VIRIAL = 1709.0137 VOLUME = 45650.9469 Density = 0.9892 ------------------------------------------------------------------------------ wrapping first mol.: -35.70227 0.00000 0.00000 wrapping first mol.: -35.70227 0.00000 0.00000 NSTEP = 1630000 TIME(PS) = 5260.000 TEMP(K) = 299.87 PRESS = 485.7 Etot = -11639.5898 EKtot = 2702.9973 EPtot = -14342.5872 BOND = 4.6682 ANGLE = 18.2767 DIHED = 19.1559 1-4 NB = 12.9268 1-4 EEL = 17.9665 VDWAALS = 2234.4130 EELEC = -16649.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.7936 VIRIAL = 863.5728 VOLUME = 45506.9877 Density = 0.9923 ------------------------------------------------------------------------------ wrapping first mol.: -35.77238 0.00000 0.00000 wrapping first mol.: -35.77238 0.00000 0.00000 NSTEP = 1631000 TIME(PS) = 5262.000 TEMP(K) = 304.67 PRESS = -111.0 Etot = -11563.6615 EKtot = 2746.2253 EPtot = -14309.8869 BOND = 5.5064 ANGLE = 10.0924 DIHED = 16.7579 1-4 NB = 11.0004 1-4 EEL = 18.5823 VDWAALS = 2100.3478 EELEC = -16472.1741 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.7764 VIRIAL = 1484.4382 VOLUME = 45776.8388 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.79391 0.00000 0.00000 wrapping first mol.: -35.79391 0.00000 0.00000 NSTEP = 1632000 TIME(PS) = 5264.000 TEMP(K) = 295.01 PRESS = -401.0 Etot = -11686.4366 EKtot = 2659.1836 EPtot = -14345.6202 BOND = 4.7947 ANGLE = 19.6158 DIHED = 17.6512 1-4 NB = 11.1270 1-4 EEL = 17.0506 VDWAALS = 2084.8770 EELEC = -16500.7365 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.3543 VIRIAL = 1724.3713 VOLUME = 45860.1249 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.80962 0.00000 0.00000 wrapping first mol.: -35.80962 0.00000 0.00000 NSTEP = 1633000 TIME(PS) = 5266.000 TEMP(K) = 296.31 PRESS = -184.2 Etot = -11562.4028 EKtot = 2670.9163 EPtot = -14233.3191 BOND = 6.4710 ANGLE = 14.4199 DIHED = 17.6272 1-4 NB = 11.6063 1-4 EEL = 16.9614 VDWAALS = 2077.1056 EELEC = -16377.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.9089 VIRIAL = 1519.5724 VOLUME = 45920.0993 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.77134 0.00000 0.00000 wrapping first mol.: -35.77134 0.00000 0.00000 NSTEP = 1634000 TIME(PS) = 5268.000 TEMP(K) = 295.66 PRESS = 347.5 Etot = -11616.6156 EKtot = 2665.0933 EPtot = -14281.7089 BOND = 2.3953 ANGLE = 17.2776 DIHED = 18.2810 1-4 NB = 12.5010 1-4 EEL = 16.4472 VDWAALS = 2186.8000 EELEC = -16535.4111 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.1676 VIRIAL = 976.7786 VOLUME = 45771.8862 Density = 0.9866 ------------------------------------------------------------------------------ wrapping first mol.: -35.75456 0.00000 0.00000 wrapping first mol.: -35.75456 0.00000 0.00000 NSTEP = 1635000 TIME(PS) = 5270.000 TEMP(K) = 304.12 PRESS = 162.5 Etot = -11504.8360 EKtot = 2741.2876 EPtot = -14246.1236 BOND = 6.5179 ANGLE = 14.8973 DIHED = 17.1116 1-4 NB = 10.0555 1-4 EEL = 17.1259 VDWAALS = 2126.9763 EELEC = -16438.8080 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.0082 VIRIAL = 1190.5919 VOLUME = 45707.8887 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: -35.79818 0.00000 0.00000 wrapping first mol.: -35.79818 0.00000 0.00000 NSTEP = 1636000 TIME(PS) = 5272.000 TEMP(K) = 297.13 PRESS = 145.0 Etot = -11539.2823 EKtot = 2678.2747 EPtot = -14217.5569 BOND = 4.6247 ANGLE = 19.7840 DIHED = 17.7854 1-4 NB = 9.7584 1-4 EEL = 16.3243 VDWAALS = 2147.8822 EELEC = -16433.7160 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.3226 VIRIAL = 1208.6600 VOLUME = 45875.4267 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.73597 0.00000 0.00000 wrapping first mol.: -35.73597 0.00000 0.00000 NSTEP = 1637000 TIME(PS) = 5274.000 TEMP(K) = 301.52 PRESS = 129.9 Etot = -11537.3729 EKtot = 2717.8279 EPtot = -14255.2008 BOND = 3.8867 ANGLE = 13.4283 DIHED = 17.5074 1-4 NB = 13.5701 1-4 EEL = 17.8043 VDWAALS = 2133.9968 EELEC = -16455.3943 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.4463 VIRIAL = 1218.4883 VOLUME = 45636.6818 Density = 0.9895 ------------------------------------------------------------------------------ wrapping first mol.: -35.75762 0.00000 0.00000 wrapping first mol.: -35.75762 0.00000 0.00000 NSTEP = 1638000 TIME(PS) = 5276.000 TEMP(K) = 299.52 PRESS = -258.8 Etot = -11544.8394 EKtot = 2699.8809 EPtot = -14244.7202 BOND = 2.2834 ANGLE = 16.9011 DIHED = 18.3674 1-4 NB = 13.3097 1-4 EEL = 16.4788 VDWAALS = 2058.7047 EELEC = -16370.7653 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.6286 VIRIAL = 1601.0779 VOLUME = 45720.4928 Density = 0.9877 ------------------------------------------------------------------------------ wrapping first mol.: -35.76680 0.00000 0.00000 wrapping first mol.: -35.76680 0.00000 0.00000 NSTEP = 1639000 TIME(PS) = 5278.000 TEMP(K) = 293.02 PRESS = -524.6 Etot = -11652.3226 EKtot = 2641.2368 EPtot = -14293.5594 BOND = 7.0666 ANGLE = 16.1236 DIHED = 17.3088 1-4 NB = 9.6442 1-4 EEL = 16.5747 VDWAALS = 2032.2452 EELEC = -16392.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.4523 VIRIAL = 1830.7664 VOLUME = 45756.2522 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.72636 0.00000 0.00000 wrapping first mol.: -35.72636 0.00000 0.00000 NSTEP = 1640000 TIME(PS) = 5280.000 TEMP(K) = 292.37 PRESS = 153.8 Etot = -11762.9524 EKtot = 2635.3528 EPtot = -14398.3051 BOND = 7.7375 ANGLE = 16.5298 DIHED = 17.7009 1-4 NB = 11.6076 1-4 EEL = 16.5583 VDWAALS = 2188.0480 EELEC = -16656.4873 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.9627 VIRIAL = 1160.5630 VOLUME = 45599.8260 Density = 0.9903 ------------------------------------------------------------------------------ wrapping first mol.: -35.72608 0.00000 0.00000 wrapping first mol.: -35.72608 0.00000 0.00000 NSTEP = 1641000 TIME(PS) = 5282.000 TEMP(K) = 303.21 PRESS = 227.8 Etot = -11609.3268 EKtot = 2733.1179 EPtot = -14342.4447 BOND = 7.0557 ANGLE = 14.3651 DIHED = 18.4302 1-4 NB = 12.6692 1-4 EEL = 16.9989 VDWAALS = 2186.0569 EELEC = -16598.0206 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.5378 VIRIAL = 1099.2436 VOLUME = 45598.6203 Density = 0.9903 ------------------------------------------------------------------------------ wrapping first mol.: -35.73606 0.00000 0.00000 wrapping first mol.: -35.73606 0.00000 0.00000 NSTEP = 1642000 TIME(PS) = 5284.000 TEMP(K) = 299.91 PRESS = 646.3 Etot = -11588.0396 EKtot = 2703.3542 EPtot = -14291.3938 BOND = 3.3824 ANGLE = 12.7792 DIHED = 17.7281 1-4 NB = 13.4721 1-4 EEL = 17.5522 VDWAALS = 2234.5417 EELEC = -16590.8496 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.5223 VIRIAL = 731.6869 VOLUME = 45636.0072 Density = 0.9895 ------------------------------------------------------------------------------ wrapping first mol.: -35.74727 0.00000 0.00000 wrapping first mol.: -35.74727 0.00000 0.00000 NSTEP = 1643000 TIME(PS) = 5286.000 TEMP(K) = 304.24 PRESS = -530.5 Etot = -11603.7558 EKtot = 2742.3447 EPtot = -14346.1006 BOND = 4.9855 ANGLE = 15.3018 DIHED = 17.6748 1-4 NB = 11.5331 1-4 EEL = 16.9299 VDWAALS = 2019.4202 EELEC = -16431.9460 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.2533 VIRIAL = 1913.4934 VOLUME = 45681.3586 Density = 0.9885 ------------------------------------------------------------------------------ wrapping first mol.: -35.71030 0.00000 0.00000 wrapping first mol.: -35.71030 0.00000 0.00000 NSTEP = 1644000 TIME(PS) = 5288.000 TEMP(K) = 300.05 PRESS = -49.5 Etot = -11667.7504 EKtot = 2704.5811 EPtot = -14372.3314 BOND = 5.7352 ANGLE = 15.4748 DIHED = 18.1158 1-4 NB = 11.4951 1-4 EEL = 16.3119 VDWAALS = 2131.3594 EELEC = -16570.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.5433 VIRIAL = 1388.2282 VOLUME = 45538.7712 Density = 0.9916 ------------------------------------------------------------------------------ wrapping first mol.: -35.74182 0.00000 0.00000 wrapping first mol.: -35.74182 0.00000 0.00000 NSTEP = 1645000 TIME(PS) = 5290.000 TEMP(K) = 296.81 PRESS = 248.9 Etot = -11710.5448 EKtot = 2675.4255 EPtot = -14385.9703 BOND = 3.5844 ANGLE = 21.8033 DIHED = 16.9091 1-4 NB = 10.4246 1-4 EEL = 16.7470 VDWAALS = 2218.0029 EELEC = -16673.4415 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.4898 VIRIAL = 1076.1002 VOLUME = 45658.8688 Density = 0.9890 ------------------------------------------------------------------------------ wrapping first mol.: -35.77795 0.00000 0.00000 wrapping first mol.: -35.77795 0.00000 0.00000 NSTEP = 1646000 TIME(PS) = 5292.000 TEMP(K) = 290.20 PRESS = -297.2 Etot = -11745.6038 EKtot = 2615.7922 EPtot = -14361.3960 BOND = 4.2218 ANGLE = 16.1619 DIHED = 17.9443 1-4 NB = 12.6598 1-4 EEL = 17.1031 VDWAALS = 2097.4887 EELEC = -16526.9757 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.1602 VIRIAL = 1632.0601 VOLUME = 45798.5920 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.77441 0.00000 0.00000 wrapping first mol.: -35.77441 0.00000 0.00000 NSTEP = 1647000 TIME(PS) = 5294.000 TEMP(K) = 299.58 PRESS = -97.5 Etot = -11653.6180 EKtot = 2700.3486 EPtot = -14353.9666 BOND = 4.5776 ANGLE = 12.0852 DIHED = 17.7788 1-4 NB = 11.8568 1-4 EEL = 18.5089 VDWAALS = 2142.4068 EELEC = -16561.1808 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.0987 VIRIAL = 1398.5048 VOLUME = 45784.5973 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.74309 0.00000 0.00000 wrapping first mol.: -35.74309 0.00000 0.00000 NSTEP = 1648000 TIME(PS) = 5296.000 TEMP(K) = 296.24 PRESS = 256.0 Etot = -11606.3951 EKtot = 2670.2793 EPtot = -14276.6744 BOND = 8.8385 ANGLE = 16.3950 DIHED = 17.6000 1-4 NB = 12.1587 1-4 EEL = 17.0915 VDWAALS = 2164.4758 EELEC = -16513.2340 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.1362 VIRIAL = 1075.7383 VOLUME = 45663.7431 Density = 0.9889 ------------------------------------------------------------------------------ wrapping first mol.: -35.78234 0.00000 0.00000 wrapping first mol.: -35.78234 0.00000 0.00000 NSTEP = 1649000 TIME(PS) = 5298.000 TEMP(K) = 300.82 PRESS = 145.1 Etot = -11624.1863 EKtot = 2711.5647 EPtot = -14335.7510 BOND = 6.9765 ANGLE = 16.0464 DIHED = 17.1848 1-4 NB = 11.4274 1-4 EEL = 18.6645 VDWAALS = 2159.1984 EELEC = -16565.2489 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.2046 VIRIAL = 1189.6587 VOLUME = 45814.5374 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.76277 0.00000 0.00000 wrapping first mol.: -35.76277 0.00000 0.00000 NSTEP = 1650000 TIME(PS) = 5300.000 TEMP(K) = 298.38 PRESS = 142.0 Etot = -11619.2479 EKtot = 2689.6047 EPtot = -14308.8527 BOND = 4.9504 ANGLE = 15.3704 DIHED = 17.2179 1-4 NB = 14.2310 1-4 EEL = 18.4319 VDWAALS = 2144.1723 EELEC = -16523.2265 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.1244 VIRIAL = 1186.8895 VOLUME = 45739.4120 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -35.78559 0.00000 0.00000 wrapping first mol.: -35.78559 0.00000 0.00000 NSTEP = 1651000 TIME(PS) = 5302.000 TEMP(K) = 301.27 PRESS = 654.3 Etot = -11612.0906 EKtot = 2715.5806 EPtot = -14327.6712 BOND = 8.7452 ANGLE = 16.0661 DIHED = 19.0264 1-4 NB = 11.9671 1-4 EEL = 16.5866 VDWAALS = 2263.2512 EELEC = -16663.3137 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.6042 VIRIAL = 693.2009 VOLUME = 45825.9746 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.79501 0.00000 0.00000 wrapping first mol.: -35.79501 0.00000 0.00000 NSTEP = 1652000 TIME(PS) = 5304.000 TEMP(K) = 303.16 PRESS = -550.4 Etot = -11477.6003 EKtot = 2732.6428 EPtot = -14210.2431 BOND = 7.9324 ANGLE = 13.3594 DIHED = 17.0588 1-4 NB = 9.9615 1-4 EEL = 18.1000 VDWAALS = 1984.4047 EELEC = -16261.0600 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.0569 VIRIAL = 1882.1279 VOLUME = 45864.6626 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.78669 0.00000 0.00000 wrapping first mol.: -35.78669 0.00000 0.00000 NSTEP = 1653000 TIME(PS) = 5306.000 TEMP(K) = 296.94 PRESS = 125.0 Etot = -11654.1773 EKtot = 2676.5725 EPtot = -14330.7498 BOND = 3.1616 ANGLE = 11.7340 DIHED = 18.0051 1-4 NB = 13.4559 1-4 EEL = 17.4442 VDWAALS = 2162.8405 EELEC = -16557.3909 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.5256 VIRIAL = 1202.8350 VOLUME = 45831.3073 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.78736 0.00000 0.00000 wrapping first mol.: -35.78736 0.00000 0.00000 NSTEP = 1654000 TIME(PS) = 5308.000 TEMP(K) = 297.07 PRESS = 296.4 Etot = -11632.0728 EKtot = 2677.7568 EPtot = -14309.8296 BOND = 7.0254 ANGLE = 13.3903 DIHED = 19.3441 1-4 NB = 10.5656 1-4 EEL = 17.8332 VDWAALS = 2207.1402 EELEC = -16585.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.0408 VIRIAL = 1032.7081 VOLUME = 45833.5339 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.77081 0.00000 0.00000 wrapping first mol.: -35.77081 0.00000 0.00000 NSTEP = 1655000 TIME(PS) = 5310.000 TEMP(K) = 298.48 PRESS = -168.7 Etot = -11604.4540 EKtot = 2690.4929 EPtot = -14294.9470 BOND = 3.9434 ANGLE = 17.9468 DIHED = 18.3247 1-4 NB = 10.9443 1-4 EEL = 18.0124 VDWAALS = 2097.0554 EELEC = -16461.1741 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.7479 VIRIAL = 1472.4539 VOLUME = 45770.9149 Density = 0.9866 ------------------------------------------------------------------------------ wrapping first mol.: -35.77079 0.00000 0.00000 wrapping first mol.: -35.77079 0.00000 0.00000 NSTEP = 1656000 TIME(PS) = 5312.000 TEMP(K) = 297.37 PRESS = 32.1 Etot = -11657.3542 EKtot = 2680.4612 EPtot = -14337.8153 BOND = 6.6928 ANGLE = 16.5963 DIHED = 18.2114 1-4 NB = 10.9650 1-4 EEL = 17.5407 VDWAALS = 2163.9511 EELEC = -16571.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.8067 VIRIAL = 1288.1026 VOLUME = 45770.4214 Density = 0.9866 ------------------------------------------------------------------------------ wrapping first mol.: -35.75069 0.00000 0.00000 wrapping first mol.: -35.75069 0.00000 0.00000 NSTEP = 1657000 TIME(PS) = 5314.000 TEMP(K) = 297.49 PRESS = 180.3 Etot = -11571.2067 EKtot = 2681.5444 EPtot = -14252.7511 BOND = 4.0049 ANGLE = 15.5865 DIHED = 16.9444 1-4 NB = 10.3182 1-4 EEL = 17.1952 VDWAALS = 2141.3038 EELEC = -16458.1042 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.6071 VIRIAL = 1173.7542 VOLUME = 45693.0004 Density = 0.9883 ------------------------------------------------------------------------------ wrapping first mol.: -35.68849 0.00000 0.00000 wrapping first mol.: -35.68849 0.00000 0.00000 NSTEP = 1658000 TIME(PS) = 5316.000 TEMP(K) = 295.30 PRESS = 87.2 Etot = -11643.7525 EKtot = 2661.7979 EPtot = -14305.5503 BOND = 7.3530 ANGLE = 13.0751 DIHED = 18.0080 1-4 NB = 11.5723 1-4 EEL = 16.5491 VDWAALS = 2137.8796 EELEC = -16509.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.9185 VIRIAL = 1227.3539 VOLUME = 45455.1400 Density = 0.9935 ------------------------------------------------------------------------------ wrapping first mol.: -35.78009 0.00000 0.00000 wrapping first mol.: -35.78009 0.00000 0.00000 NSTEP = 1659000 TIME(PS) = 5318.000 TEMP(K) = 304.24 PRESS = -224.1 Etot = -11565.8791 EKtot = 2742.4067 EPtot = -14308.2859 BOND = 4.0386 ANGLE = 12.5403 DIHED = 17.9930 1-4 NB = 11.6348 1-4 EEL = 16.8396 VDWAALS = 2096.8041 EELEC = -16468.1362 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.6396 VIRIAL = 1580.2899 VOLUME = 45806.6552 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.79647 0.00000 0.00000 wrapping first mol.: -35.79647 0.00000 0.00000 NSTEP = 1660000 TIME(PS) = 5320.000 TEMP(K) = 298.58 PRESS = -9.3 Etot = -11582.8524 EKtot = 2691.3967 EPtot = -14274.2492 BOND = 2.9675 ANGLE = 15.5350 DIHED = 16.9313 1-4 NB = 13.0700 1-4 EEL = 16.9958 VDWAALS = 2103.7487 EELEC = -16443.4975 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.4624 VIRIAL = 1343.6782 VOLUME = 45869.1502 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.82213 0.00000 0.00000 wrapping first mol.: -35.82213 0.00000 0.00000 NSTEP = 1661000 TIME(PS) = 5322.000 TEMP(K) = 300.12 PRESS = -166.7 Etot = -11533.1626 EKtot = 2705.2524 EPtot = -14238.4151 BOND = 2.4933 ANGLE = 15.9048 DIHED = 17.9782 1-4 NB = 13.7608 1-4 EEL = 17.2448 VDWAALS = 2082.8679 EELEC = -16388.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.2034 VIRIAL = 1500.6885 VOLUME = 45968.1817 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.76838 0.00000 0.00000 wrapping first mol.: -35.76838 0.00000 0.00000 NSTEP = 1662000 TIME(PS) = 5324.000 TEMP(K) = 297.17 PRESS = -64.1 Etot = -11552.2361 EKtot = 2678.6343 EPtot = -14230.8704 BOND = 3.0353 ANGLE = 13.3132 DIHED = 18.0882 1-4 NB = 12.8736 1-4 EEL = 17.6315 VDWAALS = 2095.9144 EELEC = -16391.7265 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.3423 VIRIAL = 1407.7184 VOLUME = 45761.3921 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.79181 0.00000 0.00000 wrapping first mol.: -35.79181 0.00000 0.00000 NSTEP = 1663000 TIME(PS) = 5326.000 TEMP(K) = 298.15 PRESS = -31.6 Etot = -11584.3803 EKtot = 2687.4688 EPtot = -14271.8490 BOND = 6.2353 ANGLE = 14.5113 DIHED = 17.8958 1-4 NB = 12.4657 1-4 EEL = 17.1023 VDWAALS = 2125.5408 EELEC = -16465.6002 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.1195 VIRIAL = 1338.4043 VOLUME = 45851.2909 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.81108 0.00000 0.00000 wrapping first mol.: -35.81108 0.00000 0.00000 NSTEP = 1664000 TIME(PS) = 5328.000 TEMP(K) = 302.45 PRESS = -110.3 Etot = -11651.3453 EKtot = 2726.2671 EPtot = -14377.6124 BOND = 5.5798 ANGLE = 14.2137 DIHED = 17.3301 1-4 NB = 12.7184 1-4 EEL = 16.9742 VDWAALS = 2134.5114 EELEC = -16578.9401 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.8116 VIRIAL = 1470.1426 VOLUME = 45925.5593 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.79369 0.00000 0.00000 wrapping first mol.: -35.79369 0.00000 0.00000 NSTEP = 1665000 TIME(PS) = 5330.000 TEMP(K) = 301.48 PRESS = -202.1 Etot = -11562.9075 EKtot = 2717.4954 EPtot = -14280.4028 BOND = 4.0755 ANGLE = 12.5712 DIHED = 18.4884 1-4 NB = 13.1997 1-4 EEL = 18.3092 VDWAALS = 2092.6806 EELEC = -16439.7275 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.1597 VIRIAL = 1551.2365 VOLUME = 45858.8539 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.80324 0.00000 0.00000 wrapping first mol.: -35.80324 0.00000 0.00000 NSTEP = 1666000 TIME(PS) = 5332.000 TEMP(K) = 303.83 PRESS = -114.4 Etot = -11571.2045 EKtot = 2738.7051 EPtot = -14309.9096 BOND = 4.8002 ANGLE = 18.6038 DIHED = 17.4228 1-4 NB = 12.2816 1-4 EEL = 17.7605 VDWAALS = 2092.8522 EELEC = -16473.6306 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1389.6444 VIRIAL = 1502.9851 VOLUME = 45895.3884 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.81909 0.00000 0.00000 wrapping first mol.: -35.81909 0.00000 0.00000 NSTEP = 1667000 TIME(PS) = 5334.000 TEMP(K) = 299.99 PRESS = 407.6 Etot = -11580.3169 EKtot = 2704.1172 EPtot = -14284.4341 BOND = 4.4502 ANGLE = 15.3720 DIHED = 17.5036 1-4 NB = 11.4756 1-4 EEL = 17.2536 VDWAALS = 2218.3582 EELEC = -16568.8473 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.8535 VIRIAL = 950.3739 VOLUME = 45955.3126 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.78963 0.00000 0.00000 wrapping first mol.: -35.78963 0.00000 0.00000 NSTEP = 1668000 TIME(PS) = 5336.000 TEMP(K) = 297.73 PRESS = 136.1 Etot = -11630.2743 EKtot = 2683.7297 EPtot = -14314.0040 BOND = 5.0129 ANGLE = 23.7421 DIHED = 19.4216 1-4 NB = 14.5633 1-4 EEL = 16.1480 VDWAALS = 2170.6067 EELEC = -16563.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.5016 VIRIAL = 1184.8234 VOLUME = 45842.5729 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.81595 0.00000 0.00000 wrapping first mol.: -35.81595 0.00000 0.00000 NSTEP = 1669000 TIME(PS) = 5338.000 TEMP(K) = 305.68 PRESS = 192.0 Etot = -11514.9456 EKtot = 2755.3428 EPtot = -14270.2884 BOND = 4.2456 ANGLE = 17.9167 DIHED = 17.3973 1-4 NB = 10.9869 1-4 EEL = 16.0654 VDWAALS = 2148.7594 EELEC = -16485.6597 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1381.3345 VIRIAL = 1190.8583 VOLUME = 45943.6923 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.77718 0.00000 0.00000 wrapping first mol.: -35.77718 0.00000 0.00000 NSTEP = 1670000 TIME(PS) = 5340.000 TEMP(K) = 299.81 PRESS = 64.4 Etot = -11544.6483 EKtot = 2702.4141 EPtot = -14247.0624 BOND = 4.7460 ANGLE = 18.4540 DIHED = 17.5817 1-4 NB = 15.0698 1-4 EEL = 18.6997 VDWAALS = 2112.9601 EELEC = -16434.5737 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.1947 VIRIAL = 1313.5405 VOLUME = 45794.9054 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.75569 0.00000 0.00000 wrapping first mol.: -35.75569 0.00000 0.00000 NSTEP = 1671000 TIME(PS) = 5342.000 TEMP(K) = 295.25 PRESS = -273.9 Etot = -11646.1177 EKtot = 2661.3259 EPtot = -14307.4437 BOND = 4.2785 ANGLE = 16.0414 DIHED = 17.2525 1-4 NB = 13.7045 1-4 EEL = 17.2117 VDWAALS = 2067.7835 EELEC = -16443.7157 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.2088 VIRIAL = 1611.5660 VOLUME = 45713.1119 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: -35.72179 0.00000 0.00000 wrapping first mol.: -35.72179 0.00000 0.00000 NSTEP = 1672000 TIME(PS) = 5344.000 TEMP(K) = 293.37 PRESS = 39.2 Etot = -11629.5118 EKtot = 2644.3711 EPtot = -14273.8829 BOND = 4.3353 ANGLE = 14.6872 DIHED = 17.8730 1-4 NB = 11.5799 1-4 EEL = 16.3980 VDWAALS = 2107.9892 EELEC = -16446.7455 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1297.7717 VIRIAL = 1259.1777 VOLUME = 45582.5898 Density = 0.9907 ------------------------------------------------------------------------------ wrapping first mol.: -35.75862 0.00000 0.00000 wrapping first mol.: -35.75862 0.00000 0.00000 NSTEP = 1673000 TIME(PS) = 5346.000 TEMP(K) = 291.63 PRESS = 275.3 Etot = -11622.9804 EKtot = 2628.7124 EPtot = -14251.6929 BOND = 6.8877 ANGLE = 12.9114 DIHED = 17.1860 1-4 NB = 10.4688 1-4 EEL = 17.2771 VDWAALS = 2140.3843 EELEC = -16456.8082 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.0309 VIRIAL = 1035.2206 VOLUME = 45723.2524 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -35.77588 0.00000 0.00000 wrapping first mol.: -35.77588 0.00000 0.00000 NSTEP = 1674000 TIME(PS) = 5348.000 TEMP(K) = 298.57 PRESS = -259.2 Etot = -11537.5210 EKtot = 2691.2649 EPtot = -14228.7859 BOND = 5.3380 ANGLE = 18.1527 DIHED = 17.8647 1-4 NB = 10.6810 1-4 EEL = 18.4431 VDWAALS = 2052.1613 EELEC = -16351.4267 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.2381 VIRIAL = 1605.4895 VOLUME = 45790.5761 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.72000 0.00000 0.00000 wrapping first mol.: -35.72000 0.00000 0.00000 NSTEP = 1675000 TIME(PS) = 5350.000 TEMP(K) = 300.76 PRESS = -329.5 Etot = -11648.9965 EKtot = 2710.9963 EPtot = -14359.9928 BOND = 3.9992 ANGLE = 18.7813 DIHED = 17.6967 1-4 NB = 12.5947 1-4 EEL = 17.0973 VDWAALS = 2063.8330 EELEC = -16493.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.8392 VIRIAL = 1672.0593 VOLUME = 45576.4736 Density = 0.9908 ------------------------------------------------------------------------------ wrapping first mol.: -35.73167 0.00000 35.73167 wrapping first mol.: -35.73167 0.00000 35.73167 NSTEP = 1676000 TIME(PS) = 5352.000 TEMP(K) = 300.66 PRESS = -7.0 Etot = -11572.5930 EKtot = 2710.1226 EPtot = -14282.7156 BOND = 5.4397 ANGLE = 13.2416 DIHED = 17.9522 1-4 NB = 12.1162 1-4 EEL = 16.7195 VDWAALS = 2106.2084 EELEC = -16454.3932 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.9317 VIRIAL = 1371.8381 VOLUME = 45620.5156 Density = 0.9899 ------------------------------------------------------------------------------ wrapping first mol.: -35.77466 0.00000 35.77466 wrapping first mol.: -35.77466 0.00000 35.77466 NSTEP = 1677000 TIME(PS) = 5354.000 TEMP(K) = 295.33 PRESS = -82.6 Etot = -11554.1298 EKtot = 2662.1167 EPtot = -14216.2465 BOND = 9.3230 ANGLE = 13.2416 DIHED = 20.4652 1-4 NB = 10.0344 1-4 EEL = 16.8789 VDWAALS = 2080.1336 EELEC = -16366.3232 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.6488 VIRIAL = 1430.2999 VOLUME = 45785.5276 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.80071 0.00000 0.00000 wrapping first mol.: -35.80071 0.00000 0.00000 NSTEP = 1678000 TIME(PS) = 5356.000 TEMP(K) = 293.12 PRESS = 14.4 Etot = -11687.3795 EKtot = 2642.1216 EPtot = -14329.5011 BOND = 3.9402 ANGLE = 22.5253 DIHED = 17.8972 1-4 NB = 13.1108 1-4 EEL = 17.5266 VDWAALS = 2149.9179 EELEC = -16554.4191 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.7067 VIRIAL = 1289.4846 VOLUME = 45885.4144 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -35.81911 0.00000 0.00000 wrapping first mol.: -35.81911 0.00000 0.00000 NSTEP = 1679000 TIME(PS) = 5358.000 TEMP(K) = 309.59 PRESS = 306.0 Etot = -11497.0048 EKtot = 2790.5854 EPtot = -14287.5903 BOND = 5.0100 ANGLE = 12.8073 DIHED = 18.4144 1-4 NB = 11.7602 1-4 EEL = 16.8961 VDWAALS = 2182.0910 EELEC = -16534.5693 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1397.3395 VIRIAL = 1093.6783 VOLUME = 45955.5939 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.77685 0.00000 35.77685 wrapping first mol.: -35.77685 0.00000 35.77685 NSTEP = 1680000 TIME(PS) = 5360.000 TEMP(K) = 297.19 PRESS = 373.7 Etot = -11586.0665 EKtot = 2678.8674 EPtot = -14264.9340 BOND = 3.7586 ANGLE = 11.9121 DIHED = 17.0093 1-4 NB = 11.1801 1-4 EEL = 17.4329 VDWAALS = 2175.3689 EELEC = -16501.5959 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.9577 VIRIAL = 1009.4412 VOLUME = 45793.0160 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.79726 0.00000 35.79726 wrapping first mol.: -35.79726 0.00000 35.79726 NSTEP = 1681000 TIME(PS) = 5362.000 TEMP(K) = 297.08 PRESS = 83.8 Etot = -11592.6870 EKtot = 2677.8577 EPtot = -14270.5446 BOND = 3.6258 ANGLE = 15.5955 DIHED = 17.4622 1-4 NB = 11.7815 1-4 EEL = 17.1346 VDWAALS = 2133.0784 EELEC = -16469.2226 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.7318 VIRIAL = 1261.7333 VOLUME = 45871.9902 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.81759 0.00000 35.81759 wrapping first mol.: -35.81759 0.00000 35.81759 NSTEP = 1682000 TIME(PS) = 5364.000 TEMP(K) = 299.92 PRESS = 332.4 Etot = -11583.3997 EKtot = 2703.4436 EPtot = -14286.8433 BOND = 4.6301 ANGLE = 15.9787 DIHED = 17.0027 1-4 NB = 10.6567 1-4 EEL = 17.1457 VDWAALS = 2187.6963 EELEC = -16539.9534 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.7043 VIRIAL = 986.9228 VOLUME = 45949.6930 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -35.83634 0.00000 35.83634 wrapping first mol.: -35.83634 0.00000 35.83634 NSTEP = 1683000 TIME(PS) = 5366.000 TEMP(K) = 289.65 PRESS = -237.3 Etot = -11665.8622 EKtot = 2610.9036 EPtot = -14276.7657 BOND = 4.2178 ANGLE = 15.7528 DIHED = 16.8828 1-4 NB = 12.2259 1-4 EEL = 17.3684 VDWAALS = 2103.8520 EELEC = -16447.0655 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1297.1250 VIRIAL = 1532.9524 VOLUME = 46023.0863 Density = 0.9812 ------------------------------------------------------------------------------ wrapping first mol.: -35.77758 0.00000 35.77758 wrapping first mol.: -35.77758 0.00000 35.77758 NSTEP = 1684000 TIME(PS) = 5368.000 TEMP(K) = 302.91 PRESS = 57.3 Etot = -11622.3837 EKtot = 2730.4221 EPtot = -14352.8058 BOND = 8.0025 ANGLE = 14.1784 DIHED = 18.0554 1-4 NB = 11.2682 1-4 EEL = 16.9430 VDWAALS = 2177.9696 EELEC = -16599.2230 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.5232 VIRIAL = 1308.8410 VOLUME = 45796.4393 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.80277 0.00000 35.80277 wrapping first mol.: -35.80277 0.00000 35.80277 NSTEP = 1685000 TIME(PS) = 5370.000 TEMP(K) = 292.90 PRESS = 343.9 Etot = -11644.7352 EKtot = 2640.1960 EPtot = -14284.9312 BOND = 3.9897 ANGLE = 13.3061 DIHED = 17.9869 1-4 NB = 13.1457 1-4 EEL = 16.8736 VDWAALS = 2199.4325 EELEC = -16549.6657 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.0411 VIRIAL = 982.3135 VOLUME = 45892.6495 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.79674 0.00000 35.79674 wrapping first mol.: -35.79674 0.00000 35.79674 NSTEP = 1686000 TIME(PS) = 5372.000 TEMP(K) = 302.63 PRESS = -40.3 Etot = -11512.0300 EKtot = 2727.8604 EPtot = -14239.8903 BOND = 3.9542 ANGLE = 12.3692 DIHED = 17.8264 1-4 NB = 12.3915 1-4 EEL = 16.5022 VDWAALS = 2096.6263 EELEC = -16399.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.0653 VIRIAL = 1387.9849 VOLUME = 45870.2692 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.73240 0.00000 35.73240 wrapping first mol.: -35.73240 0.00000 35.73240 NSTEP = 1687000 TIME(PS) = 5374.000 TEMP(K) = 296.32 PRESS = -14.3 Etot = -11514.4534 EKtot = 2670.9800 EPtot = -14185.4334 BOND = 6.9198 ANGLE = 17.8992 DIHED = 16.9083 1-4 NB = 14.3441 1-4 EEL = 16.2580 VDWAALS = 2075.3144 EELEC = -16333.0771 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.7086 VIRIAL = 1330.8243 VOLUME = 45623.3332 Density = 0.9898 ------------------------------------------------------------------------------ wrapping first mol.: -35.71863 0.00000 35.71863 wrapping first mol.: -35.71863 0.00000 35.71863 NSTEP = 1688000 TIME(PS) = 5376.000 TEMP(K) = 294.78 PRESS = 125.7 Etot = -11650.8566 EKtot = 2657.1128 EPtot = -14307.9694 BOND = 5.8408 ANGLE = 17.0980 DIHED = 17.3648 1-4 NB = 9.5722 1-4 EEL = 17.9248 VDWAALS = 2155.4801 EELEC = -16531.2502 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.5215 VIRIAL = 1188.8569 VOLUME = 45570.3156 Density = 0.9909 ------------------------------------------------------------------------------ wrapping first mol.: -35.77192 0.00000 35.77192 wrapping first mol.: -35.77192 0.00000 35.77192 NSTEP = 1689000 TIME(PS) = 5378.000 TEMP(K) = 304.88 PRESS = 255.9 Etot = -11547.4129 EKtot = 2748.1406 EPtot = -14295.5535 BOND = 1.8954 ANGLE = 16.1129 DIHED = 18.6695 1-4 NB = 13.4393 1-4 EEL = 17.2988 VDWAALS = 2175.0110 EELEC = -16537.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1389.5719 VIRIAL = 1136.6232 VOLUME = 45774.3047 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.81236 0.00000 35.81236 wrapping first mol.: -35.81236 0.00000 35.81236 NSTEP = 1690000 TIME(PS) = 5380.000 TEMP(K) = 301.85 PRESS = 129.6 Etot = -11598.8037 EKtot = 2720.8872 EPtot = -14319.6909 BOND = 3.8635 ANGLE = 12.1668 DIHED = 17.3278 1-4 NB = 12.4317 1-4 EEL = 18.5351 VDWAALS = 2157.7062 EELEC = -16541.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.0288 VIRIAL = 1250.4589 VOLUME = 45929.9713 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.75243 0.00000 35.75243 wrapping first mol.: -35.75243 0.00000 35.75243 NSTEP = 1691000 TIME(PS) = 5382.000 TEMP(K) = 301.77 PRESS = -16.4 Etot = -11572.1567 EKtot = 2720.1292 EPtot = -14292.2859 BOND = 5.6292 ANGLE = 19.3367 DIHED = 17.8503 1-4 NB = 11.3443 1-4 EEL = 17.6583 VDWAALS = 2107.2763 EELEC = -16471.3809 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.0679 VIRIAL = 1358.2176 VOLUME = 45700.0740 Density = 0.9881 ------------------------------------------------------------------------------ wrapping first mol.: -35.81264 0.00000 35.81264 wrapping first mol.: -35.81264 0.00000 35.81264 NSTEP = 1692000 TIME(PS) = 5384.000 TEMP(K) = 305.28 PRESS = 153.5 Etot = -11523.9764 EKtot = 2751.7639 EPtot = -14275.7403 BOND = 2.8675 ANGLE = 11.6580 DIHED = 18.6433 1-4 NB = 11.6280 1-4 EEL = 17.0681 VDWAALS = 2144.9093 EELEC = -16482.5146 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1392.6083 VIRIAL = 1240.4229 VOLUME = 45931.0004 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.82246 0.00000 35.82246 wrapping first mol.: -35.82246 0.00000 35.82246 NSTEP = 1693000 TIME(PS) = 5386.000 TEMP(K) = 306.18 PRESS = -504.5 Etot = -11501.2689 EKtot = 2759.8540 EPtot = -14261.1229 BOND = 3.7495 ANGLE = 15.9366 DIHED = 17.9084 1-4 NB = 11.4180 1-4 EEL = 17.6400 VDWAALS = 2000.4228 EELEC = -16328.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1392.0591 VIRIAL = 1892.7998 VOLUME = 45970.1644 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.82248 0.00000 35.82248 wrapping first mol.: -35.82248 0.00000 35.82248 NSTEP = 1694000 TIME(PS) = 5388.000 TEMP(K) = 291.90 PRESS = 241.6 Etot = -11707.8315 EKtot = 2631.1768 EPtot = -14339.0083 BOND = 4.0441 ANGLE = 16.4054 DIHED = 18.6671 1-4 NB = 11.3758 1-4 EEL = 17.9388 VDWAALS = 2209.4930 EELEC = -16616.9325 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.3673 VIRIAL = 1091.5400 VOLUME = 45968.6960 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.83182 0.00000 35.83182 wrapping first mol.: -35.83182 0.00000 35.83182 NSTEP = 1695000 TIME(PS) = 5390.000 TEMP(K) = 302.70 PRESS = 15.4 Etot = -11573.3038 EKtot = 2728.5154 EPtot = -14301.8191 BOND = 4.2120 ANGLE = 15.9096 DIHED = 16.6489 1-4 NB = 12.3212 1-4 EEL = 18.7919 VDWAALS = 2149.4724 EELEC = -16519.1752 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.4208 VIRIAL = 1329.1515 VOLUME = 46005.1284 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.79947 0.00000 35.79947 wrapping first mol.: -35.79947 0.00000 35.79947 NSTEP = 1696000 TIME(PS) = 5392.000 TEMP(K) = 289.02 PRESS = 16.3 Etot = -11768.5370 EKtot = 2605.2300 EPtot = -14373.7670 BOND = 5.8451 ANGLE = 15.1347 DIHED = 16.5612 1-4 NB = 10.3601 1-4 EEL = 17.8863 VDWAALS = 2178.7094 EELEC = -16618.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1300.2101 VIRIAL = 1284.0696 VOLUME = 45880.6550 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.79373 0.00000 35.79373 wrapping first mol.: -35.79373 0.00000 35.79373 NSTEP = 1697000 TIME(PS) = 5394.000 TEMP(K) = 300.77 PRESS = 108.2 Etot = -11603.2175 EKtot = 2711.1003 EPtot = -14314.3179 BOND = 4.3607 ANGLE = 9.0224 DIHED = 18.0296 1-4 NB = 13.5418 1-4 EEL = 18.0624 VDWAALS = 2165.0965 EELEC = -16542.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.0469 VIRIAL = 1229.9410 VOLUME = 45858.3818 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.81950 0.00000 35.81950 wrapping first mol.: -35.81950 0.00000 35.81950 NSTEP = 1698000 TIME(PS) = 5396.000 TEMP(K) = 289.80 PRESS = 259.0 Etot = -11596.5891 EKtot = 2612.2515 EPtot = -14208.8406 BOND = 10.0985 ANGLE = 13.8916 DIHED = 17.4255 1-4 NB = 10.6024 1-4 EEL = 18.2834 VDWAALS = 2154.1565 EELEC = -16433.2986 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.1618 VIRIAL = 1062.1897 VOLUME = 45957.2159 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.81807 0.00000 35.81807 wrapping first mol.: -35.81807 0.00000 35.81807 NSTEP = 1699000 TIME(PS) = 5398.000 TEMP(K) = 295.50 PRESS = -82.5 Etot = -11618.4144 EKtot = 2663.5886 EPtot = -14282.0030 BOND = 4.7921 ANGLE = 15.2753 DIHED = 16.9771 1-4 NB = 10.7720 1-4 EEL = 18.1323 VDWAALS = 2118.6627 EELEC = -16466.6145 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.1937 VIRIAL = 1392.0698 VOLUME = 45952.4019 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.79896 0.00000 35.79896 wrapping first mol.: -35.79896 0.00000 35.79896 NSTEP = 1700000 TIME(PS) = 5400.000 TEMP(K) = 298.75 PRESS = -68.6 Etot = -11639.9515 EKtot = 2692.9109 EPtot = -14332.8624 BOND = 3.6298 ANGLE = 17.8858 DIHED = 17.2591 1-4 NB = 11.8256 1-4 EEL = 18.7319 VDWAALS = 2131.2552 EELEC = -16533.4498 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.5363 VIRIAL = 1434.4495 VOLUME = 45878.8426 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.81822 0.00000 35.81822 wrapping first mol.: -35.81822 0.00000 35.81822 NSTEP = 1701000 TIME(PS) = 5402.000 TEMP(K) = 303.36 PRESS = -260.9 Etot = -11458.0607 EKtot = 2734.4819 EPtot = -14192.5427 BOND = 4.3405 ANGLE = 17.8858 DIHED = 17.1359 1-4 NB = 13.7465 1-4 EEL = 18.0627 VDWAALS = 2048.2990 EELEC = -16312.0131 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.7162 VIRIAL = 1611.6170 VOLUME = 45953.3359 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.82917 0.00000 35.82917 wrapping first mol.: -35.82917 0.00000 35.82917 NSTEP = 1702000 TIME(PS) = 5404.000 TEMP(K) = 298.65 PRESS = -108.7 Etot = -11575.8287 EKtot = 2692.0330 EPtot = -14267.8617 BOND = 4.8073 ANGLE = 12.8012 DIHED = 17.9678 1-4 NB = 12.0142 1-4 EEL = 16.4176 VDWAALS = 2093.0989 EELEC = -16424.9688 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.8923 VIRIAL = 1410.8199 VOLUME = 45995.2038 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.85138 0.00000 35.85138 wrapping first mol.: -35.85138 0.00000 35.85138 NSTEP = 1703000 TIME(PS) = 5406.000 TEMP(K) = 303.85 PRESS = -139.4 Etot = -11559.8177 EKtot = 2738.8674 EPtot = -14298.6851 BOND = 2.6792 ANGLE = 11.7357 DIHED = 18.6736 1-4 NB = 14.2871 1-4 EEL = 15.8863 VDWAALS = 2123.8128 EELEC = -16485.7597 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.8930 VIRIAL = 1449.6137 VOLUME = 46080.8207 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: -35.78386 0.00000 35.78386 wrapping first mol.: -35.78386 0.00000 35.78386 NSTEP = 1704000 TIME(PS) = 5408.000 TEMP(K) = 298.76 PRESS = 44.0 Etot = -11656.7062 EKtot = 2692.9866 EPtot = -14349.6927 BOND = 4.4629 ANGLE = 11.4768 DIHED = 18.1204 1-4 NB = 13.7595 1-4 EEL = 17.0813 VDWAALS = 2161.7344 EELEC = -16576.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.5165 VIRIAL = 1277.0290 VOLUME = 45820.6092 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.79925 0.00000 35.79925 wrapping first mol.: -35.79925 0.00000 35.79925 NSTEP = 1705000 TIME(PS) = 5410.000 TEMP(K) = 288.85 PRESS = 511.4 Etot = -11846.8734 EKtot = 2603.6685 EPtot = -14450.5418 BOND = 2.7241 ANGLE = 12.2532 DIHED = 16.8104 1-4 NB = 10.9829 1-4 EEL = 18.3742 VDWAALS = 2291.7558 EELEC = -16803.4425 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1293.6568 VIRIAL = 787.1143 VOLUME = 45878.7926 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.80967 0.00000 35.80967 wrapping first mol.: -35.80967 0.00000 35.80967 NSTEP = 1706000 TIME(PS) = 5412.000 TEMP(K) = 300.92 PRESS = -73.7 Etot = -11555.1989 EKtot = 2712.4475 EPtot = -14267.6464 BOND = 5.9714 ANGLE = 15.6364 DIHED = 17.1950 1-4 NB = 12.8382 1-4 EEL = 18.4374 VDWAALS = 2104.3720 EELEC = -16442.0968 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.1635 VIRIAL = 1439.2838 VOLUME = 45920.0730 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.79229 0.00000 35.79229 wrapping first mol.: -35.79229 0.00000 35.79229 NSTEP = 1707000 TIME(PS) = 5414.000 TEMP(K) = 303.85 PRESS = 18.3 Etot = -11638.5613 EKtot = 2738.8599 EPtot = -14377.4211 BOND = 5.5497 ANGLE = 13.9443 DIHED = 16.8076 1-4 NB = 11.5337 1-4 EEL = 16.6454 VDWAALS = 2125.8614 EELEC = -16567.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.7641 VIRIAL = 1351.6873 VOLUME = 45853.0481 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.76061 0.00000 35.76061 wrapping first mol.: -35.76061 0.00000 35.76061 NSTEP = 1708000 TIME(PS) = 5416.000 TEMP(K) = 303.50 PRESS = 675.1 Etot = -11572.1767 EKtot = 2735.7144 EPtot = -14307.8911 BOND = 5.2322 ANGLE = 16.3875 DIHED = 17.5159 1-4 NB = 11.5443 1-4 EEL = 16.8518 VDWAALS = 2280.8424 EELEC = -16656.2651 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.0984 VIRIAL = 675.5173 VOLUME = 45730.0581 Density = 0.9875 ------------------------------------------------------------------------------ wrapping first mol.: -35.77618 0.00000 35.77618 wrapping first mol.: -35.77618 0.00000 35.77618 NSTEP = 1709000 TIME(PS) = 5418.000 TEMP(K) = 295.26 PRESS = 52.0 Etot = -11648.6113 EKtot = 2661.4111 EPtot = -14310.0225 BOND = 5.8420 ANGLE = 16.2605 DIHED = 17.3182 1-4 NB = 11.1940 1-4 EEL = 16.4009 VDWAALS = 2150.1019 EELEC = -16527.1400 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.5623 VIRIAL = 1265.1420 VOLUME = 45791.0739 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.75777 0.00000 35.75777 wrapping first mol.: -35.75777 0.00000 35.75777 NSTEP = 1710000 TIME(PS) = 5420.000 TEMP(K) = 302.17 PRESS = 266.5 Etot = -11542.8769 EKtot = 2723.7715 EPtot = -14266.6484 BOND = 6.6042 ANGLE = 20.8812 DIHED = 18.3436 1-4 NB = 10.5045 1-4 EEL = 16.5717 VDWAALS = 2168.3981 EELEC = -16507.9516 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.3735 VIRIAL = 1061.2809 VOLUME = 45719.9814 Density = 0.9877 ------------------------------------------------------------------------------ wrapping first mol.: -35.79037 0.00000 35.79037 wrapping first mol.: -35.79037 0.00000 35.79037 NSTEP = 1711000 TIME(PS) = 5422.000 TEMP(K) = 295.33 PRESS = 495.3 Etot = -11612.0865 EKtot = 2662.0984 EPtot = -14274.1849 BOND = 3.6624 ANGLE = 13.4385 DIHED = 17.3735 1-4 NB = 14.0040 1-4 EEL = 17.0175 VDWAALS = 2227.0362 EELEC = -16566.7170 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.6912 VIRIAL = 821.4421 VOLUME = 45844.6846 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.85917 0.00000 35.85917 wrapping first mol.: -35.85917 0.00000 35.85917 NSTEP = 1712000 TIME(PS) = 5424.000 TEMP(K) = 303.34 PRESS = 163.1 Etot = -11511.1697 EKtot = 2734.2593 EPtot = -14245.4289 BOND = 3.7341 ANGLE = 16.0216 DIHED = 18.0187 1-4 NB = 10.1511 1-4 EEL = 16.4675 VDWAALS = 2138.4968 EELEC = -16448.3187 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1394.1786 VIRIAL = 1231.8146 VOLUME = 46110.2587 Density = 0.9793 ------------------------------------------------------------------------------ wrapping first mol.: -35.81368 0.00000 35.81368 wrapping first mol.: -35.81368 0.00000 35.81368 NSTEP = 1713000 TIME(PS) = 5426.000 TEMP(K) = 291.05 PRESS = 61.6 Etot = -11659.6595 EKtot = 2623.5181 EPtot = -14283.1775 BOND = 2.9077 ANGLE = 16.1577 DIHED = 18.0129 1-4 NB = 11.8434 1-4 EEL = 17.6065 VDWAALS = 2152.6372 EELEC = -16502.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1289.9672 VIRIAL = 1228.8397 VOLUME = 45935.2002 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.80687 0.00000 35.80687 wrapping first mol.: -35.80687 0.00000 35.80687 NSTEP = 1714000 TIME(PS) = 5428.000 TEMP(K) = 302.94 PRESS = -280.9 Etot = -11566.1774 EKtot = 2730.6338 EPtot = -14296.8112 BOND = 3.7921 ANGLE = 15.5988 DIHED = 18.8870 1-4 NB = 12.4127 1-4 EEL = 16.1856 VDWAALS = 2094.8244 EELEC = -16458.5119 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.7231 VIRIAL = 1621.1685 VOLUME = 45909.7175 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.78339 0.00000 35.78339 wrapping first mol.: -35.78339 0.00000 35.78339 NSTEP = 1715000 TIME(PS) = 5430.000 TEMP(K) = 299.83 PRESS = -335.2 Etot = -11566.3266 EKtot = 2702.6365 EPtot = -14268.9631 BOND = 7.8174 ANGLE = 19.2892 DIHED = 18.8096 1-4 NB = 11.1675 1-4 EEL = 16.2933 VDWAALS = 2054.5752 EELEC = -16396.9153 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.4534 VIRIAL = 1663.0370 VOLUME = 45819.5794 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.80376 0.00000 35.80376 wrapping first mol.: -35.80376 0.00000 35.80376 NSTEP = 1716000 TIME(PS) = 5432.000 TEMP(K) = 302.29 PRESS = -226.6 Etot = -11661.9613 EKtot = 2724.8447 EPtot = -14386.8060 BOND = 4.0678 ANGLE = 14.5072 DIHED = 17.7349 1-4 NB = 11.2563 1-4 EEL = 16.7523 VDWAALS = 2120.9895 EELEC = -16572.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.4717 VIRIAL = 1545.9879 VOLUME = 45897.6245 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.82063 0.00000 35.82063 wrapping first mol.: -35.82063 0.00000 35.82063 NSTEP = 1717000 TIME(PS) = 5434.000 TEMP(K) = 301.51 PRESS = 186.2 Etot = -11495.1364 EKtot = 2717.7554 EPtot = -14212.8918 BOND = 6.7009 ANGLE = 11.3834 DIHED = 18.7727 1-4 NB = 10.1927 1-4 EEL = 16.3573 VDWAALS = 2113.1997 EELEC = -16389.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.8836 VIRIAL = 1189.0842 VOLUME = 45961.6931 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -35.83958 0.00000 35.83958 wrapping first mol.: -35.83958 0.00000 35.83958 NSTEP = 1718000 TIME(PS) = 5436.000 TEMP(K) = 304.96 PRESS = -5.7 Etot = -11497.5986 EKtot = 2748.9045 EPtot = -14246.5031 BOND = 4.9176 ANGLE = 15.2857 DIHED = 18.0939 1-4 NB = 10.7310 1-4 EEL = 15.4403 VDWAALS = 2116.1138 EELEC = -16427.0854 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.9211 VIRIAL = 1388.6358 VOLUME = 46035.0800 Density = 0.9809 ------------------------------------------------------------------------------ wrapping first mol.: -35.79535 0.00000 35.79535 wrapping first mol.: -35.79535 0.00000 35.79535 NSTEP = 1719000 TIME(PS) = 5438.000 TEMP(K) = 299.34 PRESS = 161.0 Etot = -11577.6503 EKtot = 2698.2317 EPtot = -14275.8820 BOND = 6.1929 ANGLE = 21.9935 DIHED = 17.9183 1-4 NB = 11.6626 1-4 EEL = 16.6124 VDWAALS = 2135.0995 EELEC = -16485.3612 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.2269 VIRIAL = 1207.8329 VOLUME = 45864.5069 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.82042 0.00000 35.82042 wrapping first mol.: -35.82042 0.00000 35.82042 NSTEP = 1720000 TIME(PS) = 5440.000 TEMP(K) = 296.33 PRESS = -92.7 Etot = -11666.1446 EKtot = 2671.0452 EPtot = -14337.1898 BOND = 2.3815 ANGLE = 18.8687 DIHED = 17.0321 1-4 NB = 14.1624 1-4 EEL = 15.9339 VDWAALS = 2144.8258 EELEC = -16550.3942 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.6165 VIRIAL = 1394.6009 VOLUME = 45961.4467 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -35.78977 0.00000 35.78977 wrapping first mol.: -35.78977 0.00000 35.78977 NSTEP = 1721000 TIME(PS) = 5442.000 TEMP(K) = 299.86 PRESS = 88.8 Etot = -11682.6885 EKtot = 2702.8704 EPtot = -14385.5588 BOND = 3.4503 ANGLE = 13.7669 DIHED = 17.0526 1-4 NB = 10.3815 1-4 EEL = 17.2359 VDWAALS = 2180.7194 EELEC = -16628.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.6460 VIRIAL = 1254.7933 VOLUME = 45843.2042 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.77470 0.00000 35.77470 wrapping first mol.: -35.77470 0.00000 35.77470 NSTEP = 1722000 TIME(PS) = 5444.000 TEMP(K) = 303.46 PRESS = 31.9 Etot = -11603.4160 EKtot = 2735.3374 EPtot = -14338.7534 BOND = 4.2862 ANGLE = 10.4486 DIHED = 18.6918 1-4 NB = 13.2025 1-4 EEL = 16.5586 VDWAALS = 2140.2403 EELEC = -16542.1815 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.3057 VIRIAL = 1324.7906 VOLUME = 45785.4573 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.74830 0.00000 35.74830 wrapping first mol.: -35.74830 0.00000 35.74830 NSTEP = 1723000 TIME(PS) = 5446.000 TEMP(K) = 295.05 PRESS = -82.8 Etot = -11684.2151 EKtot = 2659.5334 EPtot = -14343.7485 BOND = 4.2740 ANGLE = 9.8095 DIHED = 18.4284 1-4 NB = 11.3092 1-4 EEL = 16.4726 VDWAALS = 2134.9060 EELEC = -16538.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.7349 VIRIAL = 1394.3955 VOLUME = 45684.3759 Density = 0.9885 ------------------------------------------------------------------------------ wrapping first mol.: -35.76388 0.00000 35.76388 wrapping first mol.: -35.76388 0.00000 35.76388 NSTEP = 1724000 TIME(PS) = 5448.000 TEMP(K) = 300.18 PRESS = 240.4 Etot = -11590.0082 EKtot = 2705.8242 EPtot = -14295.8324 BOND = 5.2125 ANGLE = 13.2719 DIHED = 18.0080 1-4 NB = 13.0003 1-4 EEL = 16.9100 VDWAALS = 2180.6219 EELEC = -16542.8568 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.4014 VIRIAL = 1101.9768 VOLUME = 45743.4801 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: -35.84874 0.00000 35.84874 wrapping first mol.: -35.84874 0.00000 35.84874 NSTEP = 1725000 TIME(PS) = 5450.000 TEMP(K) = 301.65 PRESS = 233.2 Etot = -11641.1746 EKtot = 2719.0498 EPtot = -14360.2244 BOND = 3.4315 ANGLE = 14.7168 DIHED = 18.7553 1-4 NB = 12.0125 1-4 EEL = 15.3490 VDWAALS = 2213.8506 EELEC = -16638.3401 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.1240 VIRIAL = 1123.1786 VOLUME = 46069.8891 Density = 0.9802 ------------------------------------------------------------------------------ wrapping first mol.: -35.79822 0.00000 35.79822 wrapping first mol.: -35.79822 0.00000 35.79822 NSTEP = 1726000 TIME(PS) = 5452.000 TEMP(K) = 301.30 PRESS = 54.3 Etot = -11507.6641 EKtot = 2715.8472 EPtot = -14223.5112 BOND = 4.7582 ANGLE = 15.2354 DIHED = 17.8932 1-4 NB = 12.3322 1-4 EEL = 16.3116 VDWAALS = 2119.1052 EELEC = -16409.1470 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1317.2528 VIRIAL = 1263.4267 VOLUME = 45875.7743 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.74737 0.00000 35.74737 wrapping first mol.: -35.74737 0.00000 35.74737 NSTEP = 1727000 TIME(PS) = 5454.000 TEMP(K) = 298.75 PRESS = -383.7 Etot = -11580.0672 EKtot = 2692.9021 EPtot = -14272.9693 BOND = 6.4413 ANGLE = 19.1630 DIHED = 17.5814 1-4 NB = 9.3879 1-4 EEL = 15.1744 VDWAALS = 2040.5014 EELEC = -16381.2187 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.2242 VIRIAL = 1710.7022 VOLUME = 45681.4304 Density = 0.9885 ------------------------------------------------------------------------------ wrapping first mol.: -35.78748 0.00000 35.78748 wrapping first mol.: -35.78748 0.00000 35.78748 NSTEP = 1728000 TIME(PS) = 5456.000 TEMP(K) = 301.32 PRESS = -203.0 Etot = -11647.0502 EKtot = 2716.1138 EPtot = -14363.1640 BOND = 7.0695 ANGLE = 13.4267 DIHED = 18.0366 1-4 NB = 10.9156 1-4 EEL = 17.2122 VDWAALS = 2105.9105 EELEC = -16535.7352 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.6212 VIRIAL = 1556.5281 VOLUME = 45835.0223 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.82669 0.00000 35.82669 wrapping first mol.: -35.82669 0.00000 35.82669 NSTEP = 1729000 TIME(PS) = 5458.000 TEMP(K) = 306.45 PRESS = 224.5 Etot = -11411.0589 EKtot = 2762.3440 EPtot = -14173.4029 BOND = 5.0380 ANGLE = 15.8373 DIHED = 19.6909 1-4 NB = 12.6704 1-4 EEL = 18.1391 VDWAALS = 2122.4616 EELEC = -16367.2402 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.0048 VIRIAL = 1156.1534 VOLUME = 45984.9442 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.82288 0.00000 35.82288 wrapping first mol.: -35.82288 0.00000 35.82288 NSTEP = 1730000 TIME(PS) = 5460.000 TEMP(K) = 305.21 PRESS = 92.1 Etot = -11468.3617 EKtot = 2751.1604 EPtot = -14219.5221 BOND = 8.5691 ANGLE = 15.7990 DIHED = 17.8751 1-4 NB = 12.6563 1-4 EEL = 18.2650 VDWAALS = 2119.8031 EELEC = -16412.4896 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.4112 VIRIAL = 1278.9883 VOLUME = 45970.5500 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.78323 0.00000 35.78323 wrapping first mol.: -35.78323 0.00000 35.78323 NSTEP = 1731000 TIME(PS) = 5462.000 TEMP(K) = 296.29 PRESS = 75.9 Etot = -11646.8336 EKtot = 2670.7524 EPtot = -14317.5860 BOND = 4.0420 ANGLE = 14.4664 DIHED = 17.8148 1-4 NB = 12.1111 1-4 EEL = 17.6869 VDWAALS = 2150.4819 EELEC = -16534.1891 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.9393 VIRIAL = 1254.8834 VOLUME = 45818.1074 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.82355 0.00000 35.82355 wrapping first mol.: -35.82355 0.00000 35.82355 NSTEP = 1732000 TIME(PS) = 5464.000 TEMP(K) = 310.85 PRESS = 181.6 Etot = -11466.0993 EKtot = 2801.9890 EPtot = -14268.0883 BOND = 5.4190 ANGLE = 8.3567 DIHED = 17.2511 1-4 NB = 14.4306 1-4 EEL = 17.8838 VDWAALS = 2154.2446 EELEC = -16485.6742 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.8469 VIRIAL = 1182.6039 VOLUME = 45972.9452 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.88483 0.00000 35.88483 wrapping first mol.: -35.88483 0.00000 35.88483 NSTEP = 1733000 TIME(PS) = 5466.000 TEMP(K) = 294.53 PRESS = -3.5 Etot = -11669.5157 EKtot = 2654.8398 EPtot = -14324.3555 BOND = 5.3664 ANGLE = 18.2851 DIHED = 18.0535 1-4 NB = 9.9609 1-4 EEL = 17.0990 VDWAALS = 2158.0495 EELEC = -16551.1700 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.9392 VIRIAL = 1341.4088 VOLUME = 46209.6783 Density = 0.9772 ------------------------------------------------------------------------------ wrapping first mol.: -35.78216 0.00000 35.78216 wrapping first mol.: -35.78216 0.00000 35.78216 NSTEP = 1734000 TIME(PS) = 5468.000 TEMP(K) = 300.61 PRESS = -199.1 Etot = -11561.0944 EKtot = 2709.6379 EPtot = -14270.7324 BOND = 3.6165 ANGLE = 19.2028 DIHED = 17.0102 1-4 NB = 10.8059 1-4 EEL = 17.3079 VDWAALS = 2068.0084 EELEC = -16406.6841 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1392.8913 VIRIAL = 1589.7928 VOLUME = 45814.5524 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.77942 0.00000 35.77942 wrapping first mol.: -35.77942 0.00000 35.77942 NSTEP = 1735000 TIME(PS) = 5470.000 TEMP(K) = 293.28 PRESS = 110.3 Etot = -11556.8590 EKtot = 2643.5542 EPtot = -14200.4132 BOND = 3.1155 ANGLE = 15.0460 DIHED = 17.1476 1-4 NB = 13.3549 1-4 EEL = 18.7683 VDWAALS = 2121.5521 EELEC = -16389.3976 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1279.3263 VIRIAL = 1170.2678 VOLUME = 45803.4056 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.80135 0.00000 35.80135 wrapping first mol.: -35.80135 0.00000 35.80135 NSTEP = 1736000 TIME(PS) = 5472.000 TEMP(K) = 297.75 PRESS = 70.7 Etot = -11599.6073 EKtot = 2683.8618 EPtot = -14283.4691 BOND = 4.5348 ANGLE = 14.8201 DIHED = 17.5364 1-4 NB = 11.4555 1-4 EEL = 17.5140 VDWAALS = 2132.9009 EELEC = -16482.2309 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.2556 VIRIAL = 1266.2268 VOLUME = 45887.7507 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -35.87561 0.00000 35.87561 wrapping first mol.: -35.87561 0.00000 35.87561 NSTEP = 1737000 TIME(PS) = 5474.000 TEMP(K) = 297.51 PRESS = 353.3 Etot = -11553.6012 EKtot = 2681.7561 EPtot = -14235.3573 BOND = 5.8258 ANGLE = 13.6747 DIHED = 17.2510 1-4 NB = 12.5198 1-4 EEL = 17.5396 VDWAALS = 2194.5770 EELEC = -16496.7452 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.4236 VIRIAL = 984.2085 VOLUME = 46173.3299 Density = 0.9780 ------------------------------------------------------------------------------ wrapping first mol.: -35.81384 0.00000 35.81384 wrapping first mol.: -35.81384 0.00000 35.81384 NSTEP = 1738000 TIME(PS) = 5476.000 TEMP(K) = 299.89 PRESS = 239.4 Etot = -11625.9844 EKtot = 2703.1882 EPtot = -14329.1726 BOND = 1.1210 ANGLE = 19.8583 DIHED = 17.6387 1-4 NB = 13.9609 1-4 EEL = 17.2152 VDWAALS = 2183.9647 EELEC = -16582.9314 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.4212 VIRIAL = 1136.0324 VOLUME = 45935.4481 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.79634 0.00000 35.79634 wrapping first mol.: -35.79634 0.00000 35.79634 NSTEP = 1739000 TIME(PS) = 5478.000 TEMP(K) = 294.88 PRESS = 95.8 Etot = -11608.4024 EKtot = 2658.0627 EPtot = -14266.4651 BOND = 5.1700 ANGLE = 15.9072 DIHED = 17.7393 1-4 NB = 11.8318 1-4 EEL = 18.0538 VDWAALS = 2129.9548 EELEC = -16465.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1293.4723 VIRIAL = 1198.6393 VOLUME = 45868.4571 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.80558 0.00000 35.80558 wrapping first mol.: -35.80558 0.00000 35.80558 NSTEP = 1740000 TIME(PS) = 5480.000 TEMP(K) = 300.73 PRESS = -299.6 Etot = -11532.7827 EKtot = 2710.7422 EPtot = -14243.5249 BOND = 2.9567 ANGLE = 20.3073 DIHED = 17.4803 1-4 NB = 11.4500 1-4 EEL = 18.1281 VDWAALS = 2040.0997 EELEC = -16353.9469 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.6411 VIRIAL = 1672.5694 VOLUME = 45904.7795 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.80726 0.00000 35.80726 wrapping first mol.: -35.80726 0.00000 35.80726 NSTEP = 1741000 TIME(PS) = 5482.000 TEMP(K) = 300.75 PRESS = -177.1 Etot = -11613.4417 EKtot = 2710.9583 EPtot = -14324.3999 BOND = 5.3735 ANGLE = 15.8123 DIHED = 17.4154 1-4 NB = 9.7268 1-4 EEL = 18.2309 VDWAALS = 2100.2792 EELEC = -16491.2379 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.2325 VIRIAL = 1528.8254 VOLUME = 45910.9930 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.75489 0.00000 35.75489 wrapping first mol.: -35.75489 0.00000 35.75489 NSTEP = 1742000 TIME(PS) = 5484.000 TEMP(K) = 297.27 PRESS = -422.0 Etot = -11603.2171 EKtot = 2679.5688 EPtot = -14282.7860 BOND = 5.6768 ANGLE = 15.3685 DIHED = 18.0319 1-4 NB = 11.1022 1-4 EEL = 18.2490 VDWAALS = 2036.7773 EELEC = -16387.9916 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.3040 VIRIAL = 1759.8288 VOLUME = 45710.3352 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: -35.76353 0.00000 35.76353 wrapping first mol.: -35.76353 0.00000 35.76353 NSTEP = 1743000 TIME(PS) = 5486.000 TEMP(K) = 296.16 PRESS = 124.8 Etot = -11660.3471 EKtot = 2669.5269 EPtot = -14329.8739 BOND = 5.5507 ANGLE = 14.5781 DIHED = 17.9381 1-4 NB = 11.8972 1-4 EEL = 17.9865 VDWAALS = 2170.9162 EELEC = -16568.7409 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.1532 VIRIAL = 1229.9163 VOLUME = 45742.3924 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: -35.78395 0.00000 35.78395 wrapping first mol.: -35.78395 0.00000 35.78395 NSTEP = 1744000 TIME(PS) = 5488.000 TEMP(K) = 291.63 PRESS = 226.0 Etot = -11629.0536 EKtot = 2628.7324 EPtot = -14257.7860 BOND = 1.9533 ANGLE = 12.6790 DIHED = 17.2140 1-4 NB = 12.1259 1-4 EEL = 18.3791 VDWAALS = 2158.2645 EELEC = -16478.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.5661 VIRIAL = 1100.9650 VOLUME = 45820.5857 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.77874 0.00000 35.77874 wrapping first mol.: -35.77874 0.00000 35.77874 NSTEP = 1745000 TIME(PS) = 5490.000 TEMP(K) = 298.73 PRESS = 159.3 Etot = -11652.8837 EKtot = 2692.7236 EPtot = -14345.6073 BOND = 3.5433 ANGLE = 14.9615 DIHED = 17.7182 1-4 NB = 13.4787 1-4 EEL = 17.8280 VDWAALS = 2173.9390 EELEC = -16587.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.0683 VIRIAL = 1176.5717 VOLUME = 45800.6914 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.81955 0.00000 35.81955 wrapping first mol.: -35.81955 0.00000 35.81955 NSTEP = 1746000 TIME(PS) = 5492.000 TEMP(K) = 308.71 PRESS = -1.9 Etot = -11571.1266 EKtot = 2782.6667 EPtot = -14353.7933 BOND = 6.4940 ANGLE = 12.8869 DIHED = 18.0527 1-4 NB = 10.2952 1-4 EEL = 17.4283 VDWAALS = 2152.5147 EELEC = -16571.4650 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.0699 VIRIAL = 1379.9489 VOLUME = 45957.9174 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.85041 0.00000 35.85041 wrapping first mol.: -35.85041 0.00000 35.85041 NSTEP = 1747000 TIME(PS) = 5494.000 TEMP(K) = 295.13 PRESS = 8.2 Etot = -11662.5511 EKtot = 2660.2524 EPtot = -14322.8035 BOND = 1.5594 ANGLE = 15.7439 DIHED = 17.7636 1-4 NB = 13.2110 1-4 EEL = 17.6958 VDWAALS = 2172.9138 EELEC = -16561.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.4506 VIRIAL = 1319.2579 VOLUME = 46076.7910 Density = 0.9801 ------------------------------------------------------------------------------ wrapping first mol.: -35.80314 0.00000 35.80314 wrapping first mol.: -35.80314 0.00000 35.80314 NSTEP = 1748000 TIME(PS) = 5496.000 TEMP(K) = 298.31 PRESS = -109.2 Etot = -11521.8958 EKtot = 2688.9497 EPtot = -14210.8455 BOND = 2.5584 ANGLE = 13.0380 DIHED = 17.5952 1-4 NB = 11.1001 1-4 EEL = 18.3376 VDWAALS = 2082.1071 EELEC = -16355.5820 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.4261 VIRIAL = 1447.6161 VOLUME = 45895.0120 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.80683 0.00000 35.80683 wrapping first mol.: -35.80683 0.00000 35.80683 NSTEP = 1749000 TIME(PS) = 5498.000 TEMP(K) = 300.68 PRESS = -101.0 Etot = -11622.4608 EKtot = 2710.2932 EPtot = -14332.7540 BOND = 3.9742 ANGLE = 10.4482 DIHED = 18.2490 1-4 NB = 14.8827 1-4 EEL = 18.2050 VDWAALS = 2129.1569 EELEC = -16527.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.6811 VIRIAL = 1456.7920 VOLUME = 45909.2002 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.76604 0.00000 35.76604 wrapping first mol.: -35.76604 0.00000 35.76604 NSTEP = 1750000 TIME(PS) = 5500.000 TEMP(K) = 301.07 PRESS = -388.8 Etot = -11548.5467 EKtot = 2713.7983 EPtot = -14262.3450 BOND = 1.8295 ANGLE = 15.5240 DIHED = 17.4323 1-4 NB = 11.7231 1-4 EEL = 17.6853 VDWAALS = 2016.5367 EELEC = -16343.0759 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.2307 VIRIAL = 1717.3344 VOLUME = 45753.0497 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: -35.69996 0.00000 35.69996 wrapping first mol.: -35.69996 0.00000 35.69996 NSTEP = 1751000 TIME(PS) = 5502.000 TEMP(K) = 287.40 PRESS = -695.2 Etot = -11754.6124 EKtot = 2590.5874 EPtot = -14345.1998 BOND = 3.3357 ANGLE = 14.9554 DIHED = 17.8488 1-4 NB = 13.6237 1-4 EEL = 17.1016 VDWAALS = 1983.2353 EELEC = -16395.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.3023 VIRIAL = 1992.2311 VOLUME = 45500.5513 Density = 0.9925 ------------------------------------------------------------------------------ wrapping first mol.: -35.72817 0.00000 35.72817 wrapping first mol.: -35.72817 0.00000 35.72817 NSTEP = 1752000 TIME(PS) = 5504.000 TEMP(K) = 304.21 PRESS = -7.5 Etot = -11636.0969 EKtot = 2742.0884 EPtot = -14378.1853 BOND = 3.5670 ANGLE = 13.6388 DIHED = 17.4140 1-4 NB = 12.5593 1-4 EEL = 16.9234 VDWAALS = 2143.8002 EELEC = -16586.0880 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.0223 VIRIAL = 1370.4447 VOLUME = 45607.0878 Density = 0.9902 ------------------------------------------------------------------------------ wrapping first mol.: -35.74037 0.00000 35.74037 wrapping first mol.: -35.74037 0.00000 35.74037 NSTEP = 1753000 TIME(PS) = 5506.000 TEMP(K) = 296.15 PRESS = 373.0 Etot = -11586.0951 EKtot = 2669.4375 EPtot = -14255.5326 BOND = 5.4017 ANGLE = 19.9514 DIHED = 18.8425 1-4 NB = 10.6995 1-4 EEL = 16.7063 VDWAALS = 2168.6067 EELEC = -16495.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.1169 VIRIAL = 971.4477 VOLUME = 45653.0761 Density = 0.9892 ------------------------------------------------------------------------------ wrapping first mol.: -35.72310 0.00000 35.72310 wrapping first mol.: -35.72310 0.00000 35.72310 NSTEP = 1754000 TIME(PS) = 5508.000 TEMP(K) = 295.30 PRESS = 350.4 Etot = -11512.7847 EKtot = 2661.8088 EPtot = -14174.5935 BOND = 2.8049 ANGLE = 16.6486 DIHED = 17.7953 1-4 NB = 12.0931 1-4 EEL = 17.8749 VDWAALS = 2112.5498 EELEC = -16354.3602 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.6234 VIRIAL = 966.6839 VOLUME = 45586.9641 Density = 0.9906 ------------------------------------------------------------------------------ wrapping first mol.: -35.73332 0.00000 35.73332 wrapping first mol.: -35.73332 0.00000 35.73332 NSTEP = 1755000 TIME(PS) = 5510.000 TEMP(K) = 292.62 PRESS = -91.2 Etot = -11704.0918 EKtot = 2637.6924 EPtot = -14341.7842 BOND = 7.2542 ANGLE = 11.5576 DIHED = 17.6930 1-4 NB = 10.0601 1-4 EEL = 17.8122 VDWAALS = 2124.6749 EELEC = -16530.8361 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.3984 VIRIAL = 1399.2172 VOLUME = 45627.0073 Density = 0.9897 ------------------------------------------------------------------------------ wrapping first mol.: -35.76620 0.00000 35.76620 wrapping first mol.: -35.76620 0.00000 35.76620 NSTEP = 1756000 TIME(PS) = 5512.000 TEMP(K) = 306.39 PRESS = 11.6 Etot = -11662.5745 EKtot = 2761.7693 EPtot = -14424.3438 BOND = 4.1356 ANGLE = 11.1350 DIHED = 17.9743 1-4 NB = 11.1693 1-4 EEL = 16.9989 VDWAALS = 2165.4374 EELEC = -16651.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.1774 VIRIAL = 1357.7082 VOLUME = 45752.8565 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: -35.80577 0.00000 35.80577 wrapping first mol.: -35.80577 0.00000 35.80577 NSTEP = 1757000 TIME(PS) = 5514.000 TEMP(K) = 299.74 PRESS = 74.3 Etot = -11551.9976 EKtot = 2701.8457 EPtot = -14253.8433 BOND = 8.1973 ANGLE = 14.0725 DIHED = 18.2661 1-4 NB = 10.7397 1-4 EEL = 15.5043 VDWAALS = 2116.2018 EELEC = -16436.8250 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1389.9719 VIRIAL = 1316.3787 VOLUME = 45904.7628 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.82497 0.00000 35.82497 wrapping first mol.: -35.82497 0.00000 35.82497 NSTEP = 1758000 TIME(PS) = 5516.000 TEMP(K) = 309.18 PRESS = -5.1 Etot = -11378.4924 EKtot = 2786.9421 EPtot = -14165.4345 BOND = 3.2712 ANGLE = 12.8100 DIHED = 17.2187 1-4 NB = 13.1546 1-4 EEL = 17.3292 VDWAALS = 2086.4024 EELEC = -16315.6207 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.6050 VIRIAL = 1395.6864 VOLUME = 45978.8044 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.76184 0.00000 35.76184 wrapping first mol.: -35.76184 0.00000 35.76184 NSTEP = 1759000 TIME(PS) = 5518.000 TEMP(K) = 311.92 PRESS = -237.6 Etot = -11551.9970 EKtot = 2811.6326 EPtot = -14363.6295 BOND = 4.0728 ANGLE = 12.3469 DIHED = 19.1137 1-4 NB = 11.5161 1-4 EEL = 17.3422 VDWAALS = 2095.7157 EELEC = -16523.7368 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1384.0251 VIRIAL = 1618.6370 VOLUME = 45736.6518 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -35.69261 0.00000 35.69261 wrapping first mol.: -35.69261 0.00000 35.69261 NSTEP = 1760000 TIME(PS) = 5520.000 TEMP(K) = 293.26 PRESS = -15.4 Etot = -11708.3918 EKtot = 2643.4460 EPtot = -14351.8378 BOND = 5.5968 ANGLE = 8.9122 DIHED = 17.3466 1-4 NB = 11.4811 1-4 EEL = 18.2884 VDWAALS = 2140.1053 EELEC = -16553.5682 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.6735 VIRIAL = 1341.8085 VOLUME = 45471.0866 Density = 0.9931 ------------------------------------------------------------------------------ wrapping first mol.: -35.73235 0.00000 35.73235 wrapping first mol.: -35.73235 0.00000 35.73235 NSTEP = 1761000 TIME(PS) = 5522.000 TEMP(K) = 302.71 PRESS = -84.8 Etot = -11620.8711 EKtot = 2728.5796 EPtot = -14349.4506 BOND = 7.4893 ANGLE = 16.0751 DIHED = 18.6435 1-4 NB = 9.7732 1-4 EEL = 16.1603 VDWAALS = 2115.8985 EELEC = -16533.4906 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.4498 VIRIAL = 1440.9370 VOLUME = 45623.2839 Density = 0.9898 ------------------------------------------------------------------------------ wrapping first mol.: -35.77444 0.00000 35.77444 wrapping first mol.: -35.77444 0.00000 35.77444 NSTEP = 1762000 TIME(PS) = 5524.000 TEMP(K) = 301.02 PRESS = 321.5 Etot = -11529.3392 EKtot = 2713.3513 EPtot = -14242.6905 BOND = 5.1902 ANGLE = 15.9512 DIHED = 18.3768 1-4 NB = 10.6110 1-4 EEL = 15.9820 VDWAALS = 2153.2591 EELEC = -16462.0609 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.0452 VIRIAL = 1031.2470 VOLUME = 45783.8702 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.82864 0.00000 35.82864 wrapping first mol.: -35.82864 0.00000 35.82864 NSTEP = 1763000 TIME(PS) = 5526.000 TEMP(K) = 296.46 PRESS = 35.2 Etot = -11607.7609 EKtot = 2672.2217 EPtot = -14279.9826 BOND = 4.0895 ANGLE = 9.4046 DIHED = 17.4825 1-4 NB = 14.7071 1-4 EEL = 17.8573 VDWAALS = 2149.2791 EELEC = -16492.8026 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.7647 VIRIAL = 1294.7661 VOLUME = 45992.8400 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.85599 0.00000 35.85599 wrapping first mol.: -35.85599 0.00000 35.85599 NSTEP = 1764000 TIME(PS) = 5528.000 TEMP(K) = 294.11 PRESS = 537.9 Etot = -11601.5857 EKtot = 2651.0449 EPtot = -14252.6306 BOND = 3.1579 ANGLE = 18.2077 DIHED = 18.0827 1-4 NB = 13.1584 1-4 EEL = 17.7051 VDWAALS = 2234.1854 EELEC = -16557.1278 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.3135 VIRIAL = 803.9273 VOLUME = 46097.2318 Density = 0.9796 ------------------------------------------------------------------------------ wrapping first mol.: -35.84178 0.00000 35.84178 wrapping first mol.: -35.84178 0.00000 35.84178 NSTEP = 1765000 TIME(PS) = 5530.000 TEMP(K) = 289.28 PRESS = -265.7 Etot = -11575.4615 EKtot = 2607.4990 EPtot = -14182.9606 BOND = 3.4427 ANGLE = 13.3040 DIHED = 17.3392 1-4 NB = 11.4004 1-4 EEL = 16.5866 VDWAALS = 2053.7009 EELEC = -16298.7344 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1292.8821 VIRIAL = 1557.0201 VOLUME = 46044.0929 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: -35.80810 0.00000 35.80810 wrapping first mol.: -35.80810 0.00000 35.80810 NSTEP = 1766000 TIME(PS) = 5532.000 TEMP(K) = 302.50 PRESS = 455.8 Etot = -11605.7063 EKtot = 2726.7319 EPtot = -14332.4382 BOND = 5.0975 ANGLE = 15.3893 DIHED = 18.0957 1-4 NB = 13.5593 1-4 EEL = 17.0203 VDWAALS = 2242.6286 EELEC = -16644.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.6007 VIRIAL = 887.7160 VOLUME = 45912.9365 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.80231 0.00000 35.80231 wrapping first mol.: -35.80231 0.00000 35.80231 NSTEP = 1767000 TIME(PS) = 5534.000 TEMP(K) = 302.79 PRESS = -274.6 Etot = -11580.6986 EKtot = 2729.3220 EPtot = -14310.0206 BOND = 4.2650 ANGLE = 10.6127 DIHED = 18.1871 1-4 NB = 11.1623 1-4 EEL = 17.0565 VDWAALS = 2058.1877 EELEC = -16429.4918 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.6182 VIRIAL = 1644.6886 VOLUME = 45892.1394 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.84684 0.00000 35.84684 wrapping first mol.: -35.84684 0.00000 35.84684 NSTEP = 1768000 TIME(PS) = 5536.000 TEMP(K) = 299.04 PRESS = 330.7 Etot = -11533.9034 EKtot = 2695.4814 EPtot = -14229.3848 BOND = 1.7597 ANGLE = 13.5098 DIHED = 17.8878 1-4 NB = 11.4868 1-4 EEL = 15.9527 VDWAALS = 2187.8335 EELEC = -16477.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.5851 VIRIAL = 1000.7162 VOLUME = 46062.3716 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -35.82734 0.00000 35.82734 wrapping first mol.: -35.82734 0.00000 35.82734 NSTEP = 1769000 TIME(PS) = 5538.000 TEMP(K) = 294.03 PRESS = -258.8 Etot = -11672.9591 EKtot = 2650.3357 EPtot = -14323.2948 BOND = 3.0811 ANGLE = 18.5500 DIHED = 18.0699 1-4 NB = 15.3835 1-4 EEL = 16.8888 VDWAALS = 2112.6291 EELEC = -16507.8973 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.1500 VIRIAL = 1567.0936 VOLUME = 45988.4550 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: -35.84237 0.00000 35.84237 wrapping first mol.: -35.84237 0.00000 35.84237 NSTEP = 1770000 TIME(PS) = 5540.000 TEMP(K) = 301.72 PRESS = -159.5 Etot = -11392.8807 EKtot = 2719.6443 EPtot = -14112.5250 BOND = 4.2616 ANGLE = 9.2926 DIHED = 17.7491 1-4 NB = 13.3112 1-4 EEL = 17.4187 VDWAALS = 2034.8242 EELEC = -16209.3825 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.0302 VIRIAL = 1511.6525 VOLUME = 46046.1355 Density = 0.9807 ------------------------------------------------------------------------------ wrapping first mol.: -35.79831 0.00000 35.79831 wrapping first mol.: -35.79831 0.00000 35.79831 NSTEP = 1771000 TIME(PS) = 5542.000 TEMP(K) = 294.48 PRESS = -404.8 Etot = -11693.7025 EKtot = 2654.3757 EPtot = -14348.0783 BOND = 3.0168 ANGLE = 14.8853 DIHED = 18.5813 1-4 NB = 12.2182 1-4 EEL = 15.4019 VDWAALS = 2073.9228 EELEC = -16486.1045 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.3329 VIRIAL = 1721.3511 VOLUME = 45877.0313 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.77815 0.00000 35.77815 wrapping first mol.: -35.77815 0.00000 35.77815 NSTEP = 1772000 TIME(PS) = 5544.000 TEMP(K) = 299.26 PRESS = -95.8 Etot = -11593.4446 EKtot = 2697.4675 EPtot = -14290.9122 BOND = 8.2317 ANGLE = 11.4123 DIHED = 18.1261 1-4 NB = 10.1808 1-4 EEL = 15.7465 VDWAALS = 2103.1293 EELEC = -16457.7388 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.3291 VIRIAL = 1435.0198 VOLUME = 45798.9440 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.79499 0.00000 35.79499 wrapping first mol.: -35.79499 0.00000 35.79499 NSTEP = 1773000 TIME(PS) = 5546.000 TEMP(K) = 297.65 PRESS = 442.9 Etot = -11639.8421 EKtot = 2682.9919 EPtot = -14322.8340 BOND = 7.0404 ANGLE = 16.1498 DIHED = 17.6314 1-4 NB = 8.5505 1-4 EEL = 15.5500 VDWAALS = 2238.7172 EELEC = -16626.4734 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.5775 VIRIAL = 892.9669 VOLUME = 45862.5593 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.82259 0.00000 35.82259 wrapping first mol.: -35.82259 0.00000 35.82259 NSTEP = 1774000 TIME(PS) = 5548.000 TEMP(K) = 301.15 PRESS = 66.2 Etot = -11530.0077 EKtot = 2714.5264 EPtot = -14244.5341 BOND = 4.8185 ANGLE = 15.9251 DIHED = 18.2972 1-4 NB = 12.0480 1-4 EEL = 17.6997 VDWAALS = 2128.6927 EELEC = -16442.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.1295 VIRIAL = 1284.3868 VOLUME = 45969.4707 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.80533 0.00000 35.80533 wrapping first mol.: -35.80533 0.00000 35.80533 NSTEP = 1775000 TIME(PS) = 5550.000 TEMP(K) = 299.90 PRESS = -406.3 Etot = -11555.5060 EKtot = 2703.2695 EPtot = -14258.7755 BOND = 8.0688 ANGLE = 17.0999 DIHED = 18.5357 1-4 NB = 9.1058 1-4 EEL = 16.7179 VDWAALS = 2042.3974 EELEC = -16370.7009 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.0522 VIRIAL = 1752.7923 VOLUME = 45904.0412 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.82275 0.00000 35.82275 wrapping first mol.: -35.82275 0.00000 35.82275 NSTEP = 1776000 TIME(PS) = 5552.000 TEMP(K) = 296.88 PRESS = -160.9 Etot = -11594.9418 EKtot = 2676.0732 EPtot = -14271.0151 BOND = 6.9777 ANGLE = 15.6690 DIHED = 17.5394 1-4 NB = 12.0849 1-4 EEL = 17.3318 VDWAALS = 2101.7008 EELEC = -16442.3186 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.8447 VIRIAL = 1496.5897 VOLUME = 45970.5658 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.82606 0.00000 35.82606 wrapping first mol.: -35.82606 0.00000 35.82606 NSTEP = 1777000 TIME(PS) = 5554.000 TEMP(K) = 304.37 PRESS = -353.6 Etot = -11518.9981 EKtot = 2743.5688 EPtot = -14262.5669 BOND = 6.7581 ANGLE = 16.2127 DIHED = 17.8993 1-4 NB = 11.1300 1-4 EEL = 17.7667 VDWAALS = 2056.5558 EELEC = -16388.8895 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.0042 VIRIAL = 1701.0507 VOLUME = 45983.6929 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.76207 0.00000 35.76207 wrapping first mol.: -35.76207 0.00000 35.76207 NSTEP = 1778000 TIME(PS) = 5556.000 TEMP(K) = 298.56 PRESS = -289.4 Etot = -11530.1863 EKtot = 2691.1560 EPtot = -14221.3423 BOND = 3.1340 ANGLE = 8.9684 DIHED = 17.1468 1-4 NB = 12.9416 1-4 EEL = 17.5713 VDWAALS = 2039.5985 EELEC = -16320.7029 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.5056 VIRIAL = 1621.2789 VOLUME = 45737.6240 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -35.77546 0.00000 35.77546 wrapping first mol.: -35.77546 0.00000 35.77546 NSTEP = 1779000 TIME(PS) = 5558.000 TEMP(K) = 299.45 PRESS = 666.7 Etot = -11525.1328 EKtot = 2699.2559 EPtot = -14224.3887 BOND = 3.9003 ANGLE = 14.5551 DIHED = 18.6562 1-4 NB = 11.8993 1-4 EEL = 16.4637 VDWAALS = 2228.3723 EELEC = -16518.2356 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.5499 VIRIAL = 690.4433 VOLUME = 45787.0551 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.85095 0.00000 35.85095 wrapping first mol.: -35.85095 0.00000 35.85095 NSTEP = 1780000 TIME(PS) = 5560.000 TEMP(K) = 294.23 PRESS = 170.5 Etot = -11663.4567 EKtot = 2652.1274 EPtot = -14315.5841 BOND = 2.1711 ANGLE = 11.5877 DIHED = 19.2255 1-4 NB = 11.9248 1-4 EEL = 16.3822 VDWAALS = 2185.5202 EELEC = -16562.3957 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.8629 VIRIAL = 1147.2673 VOLUME = 46078.5479 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: -35.79749 0.00000 35.79749 wrapping first mol.: -35.79749 0.00000 35.79749 NSTEP = 1781000 TIME(PS) = 5562.000 TEMP(K) = 299.21 PRESS = 69.8 Etot = -11639.9910 EKtot = 2697.0317 EPtot = -14337.0227 BOND = 5.2012 ANGLE = 16.8996 DIHED = 18.5407 1-4 NB = 14.4830 1-4 EEL = 16.8730 VDWAALS = 2170.7325 EELEC = -16579.7526 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.6963 VIRIAL = 1278.6025 VOLUME = 45872.9030 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.81062 0.00000 35.81062 wrapping first mol.: -35.81062 0.00000 35.81062 NSTEP = 1782000 TIME(PS) = 5564.000 TEMP(K) = 305.04 PRESS = -346.4 Etot = -11554.3411 EKtot = 2749.5706 EPtot = -14303.9117 BOND = 2.3838 ANGLE = 12.9474 DIHED = 17.1606 1-4 NB = 12.8027 1-4 EEL = 17.3235 VDWAALS = 2062.5950 EELEC = -16429.1247 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.3478 VIRIAL = 1715.8710 VOLUME = 45924.2752 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.83109 0.00000 35.83109 wrapping first mol.: -35.83109 0.00000 35.83109 NSTEP = 1783000 TIME(PS) = 5566.000 TEMP(K) = 303.69 PRESS = 251.9 Etot = -11459.2195 EKtot = 2737.4653 EPtot = -14196.6848 BOND = 4.2357 ANGLE = 14.8993 DIHED = 17.3220 1-4 NB = 11.8049 1-4 EEL = 18.0775 VDWAALS = 2151.7193 EELEC = -16414.7436 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1402.8492 VIRIAL = 1152.6099 VOLUME = 46001.8380 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: -35.82156 0.00000 35.82156 wrapping first mol.: -35.82156 0.00000 35.82156 NSTEP = 1784000 TIME(PS) = 5568.000 TEMP(K) = 305.01 PRESS = 60.7 Etot = -11473.9493 EKtot = 2749.3323 EPtot = -14223.2815 BOND = 5.4107 ANGLE = 15.7304 DIHED = 17.0675 1-4 NB = 11.6345 1-4 EEL = 17.9265 VDWAALS = 2138.8110 EELEC = -16429.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.5909 VIRIAL = 1297.3238 VOLUME = 45965.5223 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.79455 0.00000 35.79455 wrapping first mol.: -35.79455 0.00000 35.79455 NSTEP = 1785000 TIME(PS) = 5570.000 TEMP(K) = 301.31 PRESS = 27.7 Etot = -11564.9668 EKtot = 2716.0154 EPtot = -14280.9821 BOND = 2.7402 ANGLE = 15.6175 DIHED = 18.1767 1-4 NB = 14.2864 1-4 EEL = 18.6113 VDWAALS = 2121.4949 EELEC = -16471.9092 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.4303 VIRIAL = 1355.9770 VOLUME = 45861.7143 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.82716 0.00000 35.82716 wrapping first mol.: -35.82716 0.00000 35.82716 NSTEP = 1786000 TIME(PS) = 5572.000 TEMP(K) = 306.28 PRESS = -14.5 Etot = -11525.6123 EKtot = 2760.8081 EPtot = -14286.4204 BOND = 6.5261 ANGLE = 13.7541 DIHED = 17.9987 1-4 NB = 10.1070 1-4 EEL = 17.0516 VDWAALS = 2115.1139 EELEC = -16466.9717 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1391.9126 VIRIAL = 1406.3381 VOLUME = 45987.2480 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.79590 0.00000 35.79590 wrapping first mol.: -35.79590 0.00000 35.79590 NSTEP = 1787000 TIME(PS) = 5574.000 TEMP(K) = 301.08 PRESS = -239.1 Etot = -11626.4266 EKtot = 2713.8792 EPtot = -14340.3058 BOND = 4.2483 ANGLE = 17.5981 DIHED = 17.9559 1-4 NB = 13.1916 1-4 EEL = 17.8464 VDWAALS = 2099.9698 EELEC = -16511.1158 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.5063 VIRIAL = 1570.3382 VOLUME = 45867.4572 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.80057 0.00000 35.80057 wrapping first mol.: -35.80057 0.00000 35.80057 NSTEP = 1788000 TIME(PS) = 5576.000 TEMP(K) = 292.36 PRESS = -144.0 Etot = -11654.5528 EKtot = 2635.2769 EPtot = -14289.8296 BOND = 4.0263 ANGLE = 13.0690 DIHED = 17.4826 1-4 NB = 12.2324 1-4 EEL = 18.0000 VDWAALS = 2101.4561 EELEC = -16456.0961 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.6526 VIRIAL = 1451.3364 VOLUME = 45885.2010 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -35.78823 0.00000 35.78823 wrapping first mol.: -35.78823 0.00000 35.78823 NSTEP = 1789000 TIME(PS) = 5578.000 TEMP(K) = 301.55 PRESS = 106.9 Etot = -11643.2861 EKtot = 2718.1821 EPtot = -14361.4682 BOND = 5.9407 ANGLE = 15.6404 DIHED = 18.7737 1-4 NB = 10.6791 1-4 EEL = 16.6957 VDWAALS = 2179.9497 EELEC = -16609.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.1773 VIRIAL = 1246.3444 VOLUME = 45837.2447 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.78757 0.00000 35.78757 wrapping first mol.: -35.78757 0.00000 35.78757 NSTEP = 1790000 TIME(PS) = 5580.000 TEMP(K) = 302.13 PRESS = -162.8 Etot = -11588.4071 EKtot = 2723.3716 EPtot = -14311.7787 BOND = 5.7292 ANGLE = 13.5814 DIHED = 17.3462 1-4 NB = 14.6999 1-4 EEL = 17.3716 VDWAALS = 2084.5599 EELEC = -16465.0671 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.3342 VIRIAL = 1509.4521 VOLUME = 45835.2538 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.76781 0.00000 35.76781 wrapping first mol.: -35.76781 0.00000 35.76781 NSTEP = 1791000 TIME(PS) = 5582.000 TEMP(K) = 293.09 PRESS = -306.5 Etot = -11594.6686 EKtot = 2641.9058 EPtot = -14236.5743 BOND = 7.6383 ANGLE = 10.5508 DIHED = 19.0979 1-4 NB = 10.7292 1-4 EEL = 15.2181 VDWAALS = 2053.7289 EELEC = -16353.5375 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.7377 VIRIAL = 1612.5996 VOLUME = 45759.6747 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.78278 0.00000 35.78278 wrapping first mol.: -35.78278 0.00000 35.78278 NSTEP = 1792000 TIME(PS) = 5584.000 TEMP(K) = 304.68 PRESS = 485.7 Etot = -11645.8626 EKtot = 2746.3706 EPtot = -14392.2332 BOND = 5.7065 ANGLE = 13.6736 DIHED = 18.6382 1-4 NB = 11.5308 1-4 EEL = 16.8882 VDWAALS = 2254.2651 EELEC = -16712.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.3953 VIRIAL = 897.9308 VOLUME = 45815.5466 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.81103 0.00000 35.81103 wrapping first mol.: -35.81103 0.00000 35.81103 NSTEP = 1793000 TIME(PS) = 5586.000 TEMP(K) = 298.83 PRESS = -9.7 Etot = -11607.7827 EKtot = 2693.6692 EPtot = -14301.4519 BOND = 3.5548 ANGLE = 15.4744 DIHED = 16.9246 1-4 NB = 12.7518 1-4 EEL = 17.4383 VDWAALS = 2142.0136 EELEC = -16509.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.6874 VIRIAL = 1331.2854 VOLUME = 45925.1646 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.84803 0.00000 35.84803 wrapping first mol.: -35.84803 0.00000 35.84803 NSTEP = 1794000 TIME(PS) = 5588.000 TEMP(K) = 300.49 PRESS = 414.8 Etot = -11524.5698 EKtot = 2708.5769 EPtot = -14233.1467 BOND = 5.6037 ANGLE = 11.8205 DIHED = 17.3183 1-4 NB = 10.6758 1-4 EEL = 17.5580 VDWAALS = 2184.5438 EELEC = -16480.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.2997 VIRIAL = 921.7250 VOLUME = 46066.7791 Density = 0.9803 ------------------------------------------------------------------------------ wrapping first mol.: -35.85188 0.00000 35.85188 wrapping first mol.: -35.85188 0.00000 35.85188 NSTEP = 1795000 TIME(PS) = 5590.000 TEMP(K) = 299.70 PRESS = 168.1 Etot = -11586.2655 EKtot = 2701.4631 EPtot = -14287.7287 BOND = 8.6468 ANGLE = 15.8582 DIHED = 17.4505 1-4 NB = 9.5503 1-4 EEL = 16.8470 VDWAALS = 2167.2474 EELEC = -16523.3288 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.4555 VIRIAL = 1209.2218 VOLUME = 46082.1342 Density = 0.9799 ------------------------------------------------------------------------------ wrapping first mol.: -35.87785 0.00000 35.87785 wrapping first mol.: -35.87785 0.00000 35.87785 NSTEP = 1796000 TIME(PS) = 5592.000 TEMP(K) = 297.10 PRESS = 456.3 Etot = -11460.5919 EKtot = 2678.0537 EPtot = -14138.6456 BOND = 4.5133 ANGLE = 19.9656 DIHED = 17.4972 1-4 NB = 10.8273 1-4 EEL = 18.1569 VDWAALS = 2188.3009 EELEC = -16397.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.5624 VIRIAL = 882.5992 VOLUME = 46181.7536 Density = 0.9778 ------------------------------------------------------------------------------ wrapping first mol.: -35.80320 0.00000 35.80320 wrapping first mol.: -35.80320 0.00000 35.80320 NSTEP = 1797000 TIME(PS) = 5594.000 TEMP(K) = 296.56 PRESS = -256.0 Etot = -11685.8750 EKtot = 2673.1230 EPtot = -14358.9980 BOND = 5.4384 ANGLE = 12.2416 DIHED = 17.3930 1-4 NB = 11.3611 1-4 EEL = 17.6171 VDWAALS = 2111.0771 EELEC = -16534.1263 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1297.5118 VIRIAL = 1551.1455 VOLUME = 45895.5592 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.78484 0.00000 35.78484 wrapping first mol.: -35.78484 0.00000 35.78484 NSTEP = 1798000 TIME(PS) = 5596.000 TEMP(K) = 304.75 PRESS = 61.4 Etot = -11484.0690 EKtot = 2747.0288 EPtot = -14231.0978 BOND = 3.4001 ANGLE = 12.0489 DIHED = 18.9272 1-4 NB = 11.1059 1-4 EEL = 17.1298 VDWAALS = 2133.7411 EELEC = -16427.4509 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.3069 VIRIAL = 1286.5697 VOLUME = 45824.3124 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.78334 0.00000 35.78334 wrapping first mol.: -35.78334 0.00000 35.78334 NSTEP = 1799000 TIME(PS) = 5598.000 TEMP(K) = 298.10 PRESS = 430.7 Etot = -11628.9488 EKtot = 2687.0337 EPtot = -14315.9825 BOND = 6.1383 ANGLE = 13.5559 DIHED = 18.3544 1-4 NB = 11.1004 1-4 EEL = 16.8548 VDWAALS = 2205.2048 EELEC = -16587.1910 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.0542 VIRIAL = 903.9803 VOLUME = 45817.8099 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.81949 0.00000 35.81949 wrapping first mol.: -35.81949 0.00000 35.81949 NSTEP = 1800000 TIME(PS) = 5600.000 TEMP(K) = 304.45 PRESS = -168.3 Etot = -11596.5339 EKtot = 2744.2507 EPtot = -14340.7846 BOND = 8.6784 ANGLE = 19.7594 DIHED = 18.0387 1-4 NB = 9.4067 1-4 EEL = 17.3161 VDWAALS = 2129.2802 EELEC = -16543.2641 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.0589 VIRIAL = 1522.0795 VOLUME = 45958.0338 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.80573 0.00000 35.80573 wrapping first mol.: -35.80573 0.00000 35.80573 NSTEP = 1801000 TIME(PS) = 5602.000 TEMP(K) = 298.90 PRESS = 74.6 Etot = -11532.7626 EKtot = 2694.2231 EPtot = -14226.9857 BOND = 7.4858 ANGLE = 16.3470 DIHED = 17.0619 1-4 NB = 11.6873 1-4 EEL = 17.5793 VDWAALS = 2137.9215 EELEC = -16435.0686 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1300.6654 VIRIAL = 1226.7207 VOLUME = 45904.5904 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.78484 0.00000 35.78484 wrapping first mol.: -35.78484 0.00000 35.78484 NSTEP = 1802000 TIME(PS) = 5604.000 TEMP(K) = 294.90 PRESS = 121.6 Etot = -11778.1092 EKtot = 2658.1970 EPtot = -14436.3062 BOND = 1.9630 ANGLE = 13.7207 DIHED = 17.3690 1-4 NB = 13.7231 1-4 EEL = 16.7865 VDWAALS = 2218.0027 EELEC = -16717.8713 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.3022 VIRIAL = 1192.9711 VOLUME = 45824.1879 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.81113 0.00000 35.81113 wrapping first mol.: -35.81113 0.00000 35.81113 NSTEP = 1803000 TIME(PS) = 5606.000 TEMP(K) = 298.92 PRESS = -440.0 Etot = -11677.9464 EKtot = 2694.3960 EPtot = -14372.3424 BOND = 3.5913 ANGLE = 12.5002 DIHED = 17.6619 1-4 NB = 10.4292 1-4 EEL = 18.0752 VDWAALS = 2076.6817 EELEC = -16511.2819 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.4041 VIRIAL = 1780.7366 VOLUME = 45926.4096 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.79677 0.00000 35.79677 wrapping first mol.: -35.79677 0.00000 35.79677 NSTEP = 1804000 TIME(PS) = 5608.000 TEMP(K) = 302.96 PRESS = 13.5 Etot = -11612.5209 EKtot = 2730.8237 EPtot = -14343.3446 BOND = 6.0906 ANGLE = 13.8607 DIHED = 16.6388 1-4 NB = 11.9142 1-4 EEL = 18.2752 VDWAALS = 2161.6443 EELEC = -16571.7684 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.5908 VIRIAL = 1336.1725 VOLUME = 45870.2496 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.79053 0.00000 35.79053 wrapping first mol.: -35.79053 0.00000 35.79053 NSTEP = 1805000 TIME(PS) = 5610.000 TEMP(K) = 295.31 PRESS = 85.9 Etot = -11603.6916 EKtot = 2661.8899 EPtot = -14265.5815 BOND = 5.7094 ANGLE = 16.5426 DIHED = 17.1016 1-4 NB = 12.5800 1-4 EEL = 17.4085 VDWAALS = 2139.2948 EELEC = -16474.2184 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.5510 VIRIAL = 1241.4876 VOLUME = 45846.1227 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.86472 0.00000 35.86472 wrapping first mol.: -35.86472 0.00000 35.86472 NSTEP = 1806000 TIME(PS) = 5612.000 TEMP(K) = 300.26 PRESS = 13.0 Etot = -11453.6500 EKtot = 2706.4841 EPtot = -14160.1341 BOND = 7.8467 ANGLE = 14.0800 DIHED = 17.8323 1-4 NB = 10.4919 1-4 EEL = 17.9859 VDWAALS = 2094.3174 EELEC = -16322.6883 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.2056 VIRIAL = 1357.2657 VOLUME = 46131.9665 Density = 0.9789 ------------------------------------------------------------------------------ wrapping first mol.: -35.84287 0.00000 35.84287 wrapping first mol.: -35.84287 0.00000 35.84287 NSTEP = 1807000 TIME(PS) = 5614.000 TEMP(K) = 304.67 PRESS = -344.7 Etot = -11579.6704 EKtot = 2746.2813 EPtot = -14325.9517 BOND = 6.7114 ANGLE = 12.8146 DIHED = 17.6744 1-4 NB = 12.6822 1-4 EEL = 17.9742 VDWAALS = 2081.3214 EELEC = -16475.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.9094 VIRIAL = 1710.6218 VOLUME = 46048.4402 Density = 0.9807 ------------------------------------------------------------------------------ wrapping first mol.: -35.77685 0.00000 35.77685 wrapping first mol.: -35.77685 0.00000 35.77685 NSTEP = 1808000 TIME(PS) = 5616.000 TEMP(K) = 299.25 PRESS = -290.9 Etot = -11529.3380 EKtot = 2697.4036 EPtot = -14226.7416 BOND = 4.3914 ANGLE = 19.8816 DIHED = 17.1871 1-4 NB = 10.6825 1-4 EEL = 17.4146 VDWAALS = 2049.7375 EELEC = -16346.0363 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.2406 VIRIAL = 1615.8494 VOLUME = 45794.3602 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.75935 0.00000 35.75935 wrapping first mol.: -35.75935 0.00000 35.75935 NSTEP = 1809000 TIME(PS) = 5618.000 TEMP(K) = 303.07 PRESS = -340.2 Etot = -11624.7936 EKtot = 2731.8210 EPtot = -14356.6146 BOND = 8.2131 ANGLE = 12.9843 DIHED = 17.1353 1-4 NB = 12.3394 1-4 EEL = 17.0546 VDWAALS = 2087.2485 EELEC = -16511.5899 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.9137 VIRIAL = 1680.7608 VOLUME = 45727.3021 Density = 0.9875 ------------------------------------------------------------------------------ wrapping first mol.: -35.77349 0.00000 35.77349 wrapping first mol.: -35.77349 0.00000 35.77349 NSTEP = 1810000 TIME(PS) = 5620.000 TEMP(K) = 301.65 PRESS = 266.1 Etot = -11698.0993 EKtot = 2719.0747 EPtot = -14417.1741 BOND = 3.8961 ANGLE = 10.3175 DIHED = 17.8411 1-4 NB = 11.0682 1-4 EEL = 17.5923 VDWAALS = 2216.8349 EELEC = -16694.7241 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.3603 VIRIAL = 1096.3171 VOLUME = 45780.3286 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.77771 0.00000 35.77771 wrapping first mol.: -35.77771 0.00000 35.77771 NSTEP = 1811000 TIME(PS) = 5622.000 TEMP(K) = 298.93 PRESS = 244.1 Etot = -11662.6098 EKtot = 2694.5542 EPtot = -14357.1640 BOND = 11.6850 ANGLE = 15.9748 DIHED = 18.1240 1-4 NB = 12.2427 1-4 EEL = 18.0183 VDWAALS = 2188.5616 EELEC = -16621.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.9116 VIRIAL = 1111.5090 VOLUME = 45796.5727 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.81156 0.00000 35.81156 wrapping first mol.: -35.81156 0.00000 35.81156 NSTEP = 1812000 TIME(PS) = 5624.000 TEMP(K) = 300.31 PRESS = -232.3 Etot = -11469.0510 EKtot = 2706.9863 EPtot = -14176.0374 BOND = 9.8905 ANGLE = 24.1836 DIHED = 18.3609 1-4 NB = 9.3970 1-4 EEL = 16.7219 VDWAALS = 2033.9908 EELEC = -16288.5821 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.1390 VIRIAL = 1597.5268 VOLUME = 45927.6371 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.80355 0.00000 35.80355 wrapping first mol.: -35.80355 0.00000 35.80355 NSTEP = 1813000 TIME(PS) = 5626.000 TEMP(K) = 292.97 PRESS = -16.4 Etot = -11714.6494 EKtot = 2640.7937 EPtot = -14355.4431 BOND = 7.1674 ANGLE = 12.3981 DIHED = 18.1405 1-4 NB = 9.4009 1-4 EEL = 17.4517 VDWAALS = 2151.4846 EELEC = -16571.4862 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.5401 VIRIAL = 1378.8239 VOLUME = 45896.3971 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.80846 0.00000 35.80846 wrapping first mol.: -35.80846 0.00000 35.80846 NSTEP = 1814000 TIME(PS) = 5628.000 TEMP(K) = 300.46 PRESS = -8.1 Etot = -11595.4121 EKtot = 2708.3403 EPtot = -14303.7524 BOND = 7.6098 ANGLE = 13.4542 DIHED = 18.1200 1-4 NB = 10.9715 1-4 EEL = 16.9339 VDWAALS = 2158.5614 EELEC = -16529.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1306.0783 VIRIAL = 1314.0733 VOLUME = 45915.2842 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.75973 0.00000 35.75973 wrapping first mol.: -35.75973 0.00000 35.75973 NSTEP = 1815000 TIME(PS) = 5630.000 TEMP(K) = 296.26 PRESS = -147.0 Etot = -11688.4334 EKtot = 2670.4839 EPtot = -14358.9173 BOND = 4.8478 ANGLE = 18.5907 DIHED = 18.2617 1-4 NB = 11.7426 1-4 EEL = 16.7625 VDWAALS = 2124.3467 EELEC = -16553.4693 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.1507 VIRIAL = 1496.3221 VOLUME = 45728.3393 Density = 0.9875 ------------------------------------------------------------------------------ wrapping first mol.: -35.79307 0.00000 35.79307 wrapping first mol.: -35.79307 0.00000 35.79307 NSTEP = 1816000 TIME(PS) = 5632.000 TEMP(K) = 294.33 PRESS = -115.2 Etot = -11705.5928 EKtot = 2653.0237 EPtot = -14358.6165 BOND = 4.6977 ANGLE = 16.2351 DIHED = 18.8061 1-4 NB = 10.0225 1-4 EEL = 15.6104 VDWAALS = 2130.5668 EELEC = -16554.5551 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.4252 VIRIAL = 1429.4407 VOLUME = 45856.3160 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.81112 0.00000 35.81112 wrapping first mol.: -35.81112 0.00000 35.81112 NSTEP = 1817000 TIME(PS) = 5634.000 TEMP(K) = 291.62 PRESS = -128.8 Etot = -11576.5820 EKtot = 2628.6665 EPtot = -14205.2485 BOND = 4.2064 ANGLE = 12.6666 DIHED = 18.7286 1-4 NB = 12.6547 1-4 EEL = 16.9733 VDWAALS = 2073.9566 EELEC = -16344.4347 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.6262 VIRIAL = 1435.3290 VOLUME = 45925.7457 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.76407 0.00000 35.76407 wrapping first mol.: -35.76407 0.00000 35.76407 NSTEP = 1818000 TIME(PS) = 5636.000 TEMP(K) = 301.47 PRESS = 164.4 Etot = -11697.9485 EKtot = 2717.3938 EPtot = -14415.3423 BOND = 4.5845 ANGLE = 12.4201 DIHED = 18.1573 1-4 NB = 12.6035 1-4 EEL = 17.4380 VDWAALS = 2187.6730 EELEC = -16668.2189 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.1779 VIRIAL = 1220.7560 VOLUME = 45744.3855 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: -35.75772 0.00000 35.75772 wrapping first mol.: -35.75772 0.00000 35.75772 NSTEP = 1819000 TIME(PS) = 5638.000 TEMP(K) = 294.85 PRESS = 111.0 Etot = -11648.8603 EKtot = 2657.7490 EPtot = -14306.6093 BOND = 6.7121 ANGLE = 18.2504 DIHED = 17.4427 1-4 NB = 10.0564 1-4 EEL = 15.9374 VDWAALS = 2149.2322 EELEC = -16524.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.7548 VIRIAL = 1206.2164 VOLUME = 45720.1121 Density = 0.9877 ------------------------------------------------------------------------------ wrapping first mol.: -35.82127 0.00000 35.82127 wrapping first mol.: -35.82127 0.00000 35.82127 NSTEP = 1820000 TIME(PS) = 5640.000 TEMP(K) = 292.18 PRESS = -216.9 Etot = -11741.6667 EKtot = 2633.7119 EPtot = -14375.3786 BOND = 2.9777 ANGLE = 13.8391 DIHED = 17.8130 1-4 NB = 11.6751 1-4 EEL = 15.9614 VDWAALS = 2116.4161 EELEC = -16554.0611 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.1034 VIRIAL = 1525.3784 VOLUME = 45964.9722 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.80759 0.00000 35.80759 wrapping first mol.: -35.80759 0.00000 35.80759 NSTEP = 1821000 TIME(PS) = 5642.000 TEMP(K) = 299.74 PRESS = 691.8 Etot = -11508.1905 EKtot = 2701.8052 EPtot = -14209.9957 BOND = 4.5350 ANGLE = 18.2923 DIHED = 17.7498 1-4 NB = 12.5673 1-4 EEL = 17.4511 VDWAALS = 2237.8022 EELEC = -16518.3933 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.0900 VIRIAL = 657.2871 VOLUME = 45910.5048 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.77661 0.00000 35.77661 wrapping first mol.: -35.77661 0.00000 35.77661 NSTEP = 1822000 TIME(PS) = 5644.000 TEMP(K) = 299.25 PRESS = -89.4 Etot = -11622.4645 EKtot = 2697.4412 EPtot = -14319.9057 BOND = 4.4292 ANGLE = 12.5138 DIHED = 18.6404 1-4 NB = 12.1303 1-4 EEL = 16.9364 VDWAALS = 2107.5762 EELEC = -16492.1321 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.2971 VIRIAL = 1425.6662 VOLUME = 45793.0247 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.78196 0.00000 35.78196 wrapping first mol.: -35.78196 0.00000 35.78196 NSTEP = 1823000 TIME(PS) = 5646.000 TEMP(K) = 298.85 PRESS = 315.1 Etot = -11565.8042 EKtot = 2693.7813 EPtot = -14259.5854 BOND = 6.3008 ANGLE = 14.3203 DIHED = 18.0567 1-4 NB = 12.0185 1-4 EEL = 15.9204 VDWAALS = 2171.6092 EELEC = -16497.8114 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.2931 VIRIAL = 1051.5636 VOLUME = 45812.7236 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.80690 0.00000 35.80690 wrapping first mol.: -35.80690 0.00000 35.80690 NSTEP = 1824000 TIME(PS) = 5648.000 TEMP(K) = 300.29 PRESS = -72.9 Etot = -11579.1662 EKtot = 2706.7998 EPtot = -14285.9660 BOND = 2.9110 ANGLE = 17.9240 DIHED = 17.4598 1-4 NB = 10.7877 1-4 EEL = 15.2822 VDWAALS = 2120.2584 EELEC = -16470.5890 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.0334 VIRIAL = 1385.3307 VOLUME = 45909.3974 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.81078 0.00000 35.81078 wrapping first mol.: -35.81078 0.00000 35.81078 NSTEP = 1825000 TIME(PS) = 5650.000 TEMP(K) = 294.68 PRESS = -21.5 Etot = -11672.9904 EKtot = 2656.1780 EPtot = -14329.1684 BOND = 3.0502 ANGLE = 15.1876 DIHED = 17.9744 1-4 NB = 12.3319 1-4 EEL = 16.2808 VDWAALS = 2157.9925 EELEC = -16551.9858 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1301.2657 VIRIAL = 1322.5671 VOLUME = 45924.2118 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.81773 0.00000 35.81773 wrapping first mol.: -35.81773 0.00000 35.81773 NSTEP = 1826000 TIME(PS) = 5652.000 TEMP(K) = 299.36 PRESS = -231.9 Etot = -11527.6935 EKtot = 2698.4316 EPtot = -14226.1252 BOND = 6.9373 ANGLE = 12.7196 DIHED = 18.8851 1-4 NB = 13.2884 1-4 EEL = 17.3787 VDWAALS = 2069.1583 EELEC = -16364.4926 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.6562 VIRIAL = 1594.7792 VOLUME = 45951.4050 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.82296 0.00000 35.82296 wrapping first mol.: -35.82296 0.00000 35.82296 NSTEP = 1827000 TIME(PS) = 5654.000 TEMP(K) = 297.43 PRESS = 356.9 Etot = -11711.6754 EKtot = 2681.0029 EPtot = -14392.6783 BOND = 3.6485 ANGLE = 13.0881 DIHED = 17.6991 1-4 NB = 10.2641 1-4 EEL = 17.1846 VDWAALS = 2244.5423 EELEC = -16699.1049 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.2314 VIRIAL = 973.9411 VOLUME = 45970.2991 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.82012 0.00000 35.82012 wrapping first mol.: -35.82012 0.00000 35.82012 NSTEP = 1828000 TIME(PS) = 5656.000 TEMP(K) = 297.53 PRESS = -381.9 Etot = -11500.9775 EKtot = 2681.9502 EPtot = -14182.9277 BOND = 5.7101 ANGLE = 18.4171 DIHED = 18.3503 1-4 NB = 11.8767 1-4 EEL = 16.3965 VDWAALS = 2002.8542 EELEC = -16256.5326 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.4145 VIRIAL = 1718.4355 VOLUME = 45960.9096 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -35.82509 0.00000 35.82509 wrapping first mol.: -35.82509 0.00000 35.82509 NSTEP = 1829000 TIME(PS) = 5658.000 TEMP(K) = 305.51 PRESS = 66.9 Etot = -11466.4780 EKtot = 2753.8655 EPtot = -14220.3435 BOND = 3.2397 ANGLE = 12.8482 DIHED = 17.2272 1-4 NB = 12.2482 1-4 EEL = 17.8297 VDWAALS = 2109.4897 EELEC = -16393.2262 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.6506 VIRIAL = 1309.2639 VOLUME = 45979.1104 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.82071 0.00000 35.82071 wrapping first mol.: -35.82071 0.00000 35.82071 NSTEP = 1830000 TIME(PS) = 5660.000 TEMP(K) = 302.39 PRESS = -183.7 Etot = -11500.7301 EKtot = 2725.6873 EPtot = -14226.4174 BOND = 4.0351 ANGLE = 17.3458 DIHED = 18.0849 1-4 NB = 12.1194 1-4 EEL = 17.0092 VDWAALS = 2068.4443 EELEC = -16363.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.1657 VIRIAL = 1532.4810 VOLUME = 45962.7621 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -35.79217 0.00000 35.79217 wrapping first mol.: -35.79217 0.00000 35.79217 NSTEP = 1831000 TIME(PS) = 5662.000 TEMP(K) = 300.75 PRESS = -241.8 Etot = -11549.3677 EKtot = 2710.9141 EPtot = -14260.2817 BOND = 6.5194 ANGLE = 17.3557 DIHED = 18.3395 1-4 NB = 13.5646 1-4 EEL = 17.7733 VDWAALS = 2091.8116 EELEC = -16425.6457 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.0780 VIRIAL = 1577.4310 VOLUME = 45853.1273 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.78770 0.00000 35.78770 wrapping first mol.: -35.78770 0.00000 35.78770 NSTEP = 1832000 TIME(PS) = 5664.000 TEMP(K) = 291.88 PRESS = -485.3 Etot = -11620.0682 EKtot = 2631.0044 EPtot = -14251.0726 BOND = 3.8740 ANGLE = 10.6147 DIHED = 18.7437 1-4 NB = 12.6003 1-4 EEL = 17.5680 VDWAALS = 2023.8896 EELEC = -16338.3629 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1281.3416 VIRIAL = 1761.6106 VOLUME = 45836.4171 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.75343 0.00000 35.75343 wrapping first mol.: -35.75343 0.00000 35.75343 NSTEP = 1833000 TIME(PS) = 5666.000 TEMP(K) = 298.52 PRESS = 58.2 Etot = -11604.2549 EKtot = 2690.8403 EPtot = -14295.0953 BOND = 2.3348 ANGLE = 15.2501 DIHED = 18.5290 1-4 NB = 13.4310 1-4 EEL = 16.8851 VDWAALS = 2152.4810 EELEC = -16514.0062 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.0849 VIRIAL = 1258.6905 VOLUME = 45703.7532 Density = 0.9881 ------------------------------------------------------------------------------ wrapping first mol.: -35.79338 0.00000 35.79338 wrapping first mol.: -35.79338 0.00000 35.79338 NSTEP = 1834000 TIME(PS) = 5668.000 TEMP(K) = 300.23 PRESS = -6.6 Etot = -11504.5328 EKtot = 2706.2212 EPtot = -14210.7540 BOND = 8.0601 ANGLE = 10.6547 DIHED = 17.3965 1-4 NB = 10.8016 1-4 EEL = 18.2075 VDWAALS = 2099.3224 EELEC = -16375.1968 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.1363 VIRIAL = 1347.6420 VOLUME = 45857.2772 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.81210 0.00000 35.81210 wrapping first mol.: -35.81210 0.00000 35.81210 NSTEP = 1835000 TIME(PS) = 5670.000 TEMP(K) = 304.09 PRESS = -177.5 Etot = -11534.0072 EKtot = 2741.0505 EPtot = -14275.0577 BOND = 5.7825 ANGLE = 18.7810 DIHED = 18.8167 1-4 NB = 14.2717 1-4 EEL = 17.9111 VDWAALS = 2095.7256 EELEC = -16446.3462 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.6290 VIRIAL = 1521.6327 VOLUME = 45929.6331 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.82613 0.00000 35.82613 wrapping first mol.: -35.82613 0.00000 35.82613 NSTEP = 1836000 TIME(PS) = 5672.000 TEMP(K) = 296.04 PRESS = -486.5 Etot = -11633.0770 EKtot = 2668.4885 EPtot = -14301.5655 BOND = 6.3577 ANGLE = 17.0491 DIHED = 17.0397 1-4 NB = 11.3518 1-4 EEL = 17.6991 VDWAALS = 2051.9728 EELEC = -16423.0357 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.8295 VIRIAL = 1798.8337 VOLUME = 45984.2680 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.79972 0.00000 35.79972 wrapping first mol.: -35.79972 0.00000 35.79972 NSTEP = 1837000 TIME(PS) = 5674.000 TEMP(K) = 299.68 PRESS = -97.9 Etot = -11530.8750 EKtot = 2701.2639 EPtot = -14232.1390 BOND = 5.4835 ANGLE = 19.2452 DIHED = 17.5569 1-4 NB = 12.4821 1-4 EEL = 17.6399 VDWAALS = 2083.3814 EELEC = -16387.9280 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.9705 VIRIAL = 1463.9418 VOLUME = 45881.8353 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.81098 0.00000 35.81098 wrapping first mol.: -35.81098 0.00000 35.81098 NSTEP = 1838000 TIME(PS) = 5676.000 TEMP(K) = 299.81 PRESS = -120.6 Etot = -11615.0468 EKtot = 2702.4888 EPtot = -14317.5356 BOND = 1.8330 ANGLE = 18.3851 DIHED = 17.8164 1-4 NB = 13.9996 1-4 EEL = 16.5649 VDWAALS = 2109.8008 EELEC = -16495.9354 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.7173 VIRIAL = 1455.3047 VOLUME = 45925.1920 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.81920 0.00000 35.81920 wrapping first mol.: -35.81920 0.00000 35.81920 NSTEP = 1839000 TIME(PS) = 5678.000 TEMP(K) = 300.05 PRESS = -387.7 Etot = -11613.4647 EKtot = 2704.5845 EPtot = -14318.0491 BOND = 7.3996 ANGLE = 10.9291 DIHED = 17.5802 1-4 NB = 9.2553 1-4 EEL = 15.4526 VDWAALS = 2055.2031 EELEC = -16433.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.2872 VIRIAL = 1755.0127 VOLUME = 45957.3841 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.77781 0.00000 35.77781 wrapping first mol.: -35.77781 0.00000 35.77781 NSTEP = 1840000 TIME(PS) = 5680.000 TEMP(K) = 305.60 PRESS = -62.8 Etot = -11579.0633 EKtot = 2754.6714 EPtot = -14333.7347 BOND = 4.6669 ANGLE = 14.6597 DIHED = 17.6864 1-4 NB = 10.6502 1-4 EEL = 16.3303 VDWAALS = 2118.6494 EELEC = -16516.3777 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.2821 VIRIAL = 1441.4074 VOLUME = 45797.5816 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.76770 0.00000 35.76770 wrapping first mol.: -35.76770 0.00000 35.76770 NSTEP = 1841000 TIME(PS) = 5682.000 TEMP(K) = 300.50 PRESS = 12.2 Etot = -11524.9929 EKtot = 2708.6362 EPtot = -14233.6291 BOND = 5.8012 ANGLE = 13.9676 DIHED = 17.4289 1-4 NB = 10.0628 1-4 EEL = 16.3236 VDWAALS = 2104.6846 EELEC = -16401.8979 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.5063 VIRIAL = 1314.4443 VOLUME = 45758.6262 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.74696 0.00000 35.74696 wrapping first mol.: -35.74696 0.00000 35.74696 NSTEP = 1842000 TIME(PS) = 5684.000 TEMP(K) = 297.79 PRESS = -687.2 Etot = -11697.4824 EKtot = 2684.2305 EPtot = -14381.7129 BOND = 9.8716 ANGLE = 13.7313 DIHED = 17.7587 1-4 NB = 9.9994 1-4 EEL = 15.9203 VDWAALS = 2010.2005 EELEC = -16459.1947 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.2608 VIRIAL = 2001.0914 VOLUME = 45680.4772 Density = 0.9886 ------------------------------------------------------------------------------ wrapping first mol.: -35.78193 0.00000 35.78193 wrapping first mol.: -35.78193 0.00000 35.78193 NSTEP = 1843000 TIME(PS) = 5686.000 TEMP(K) = 299.79 PRESS = 0.1 Etot = -11601.5205 EKtot = 2702.2693 EPtot = -14303.7898 BOND = 4.0316 ANGLE = 18.7616 DIHED = 17.9418 1-4 NB = 11.5732 1-4 EEL = 16.6830 VDWAALS = 2111.0299 EELEC = -16483.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.2930 VIRIAL = 1350.1845 VOLUME = 45813.2781 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.78695 0.00000 35.78695 wrapping first mol.: -35.78695 0.00000 35.78695 NSTEP = 1844000 TIME(PS) = 5688.000 TEMP(K) = 310.42 PRESS = 362.6 Etot = -11438.3193 EKtot = 2798.0942 EPtot = -14236.4136 BOND = 3.5652 ANGLE = 23.9139 DIHED = 19.3153 1-4 NB = 12.0466 1-4 EEL = 16.0143 VDWAALS = 2168.0782 EELEC = -16479.3470 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1417.3394 VIRIAL = 1058.4949 VOLUME = 45831.8162 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.78582 0.00000 35.78582 wrapping first mol.: -35.78582 0.00000 35.78582 NSTEP = 1845000 TIME(PS) = 5690.000 TEMP(K) = 304.22 PRESS = -63.9 Etot = -11608.2425 EKtot = 2742.2217 EPtot = -14350.4642 BOND = 2.2574 ANGLE = 12.9735 DIHED = 18.1247 1-4 NB = 14.7707 1-4 EEL = 16.3391 VDWAALS = 2147.0775 EELEC = -16562.0071 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.7445 VIRIAL = 1434.9360 VOLUME = 45828.3282 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.78026 0.00000 35.78026 wrapping first mol.: -35.78026 0.00000 35.78026 NSTEP = 1846000 TIME(PS) = 5692.000 TEMP(K) = 303.84 PRESS = -138.0 Etot = -11543.4280 EKtot = 2738.8096 EPtot = -14282.2375 BOND = 2.3281 ANGLE = 18.5667 DIHED = 17.4473 1-4 NB = 13.2961 1-4 EEL = 17.5424 VDWAALS = 2107.1134 EELEC = -16458.5314 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.5641 VIRIAL = 1479.0059 VOLUME = 45807.1253 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.78465 0.00000 35.78465 wrapping first mol.: -35.78465 0.00000 35.78465 NSTEP = 1847000 TIME(PS) = 5694.000 TEMP(K) = 300.04 PRESS = 110.5 Etot = -11634.3218 EKtot = 2704.4963 EPtot = -14338.8181 BOND = 4.7004 ANGLE = 14.5079 DIHED = 17.4093 1-4 NB = 12.4067 1-4 EEL = 17.0581 VDWAALS = 2163.8394 EELEC = -16568.7400 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.3897 VIRIAL = 1239.0768 VOLUME = 45823.5094 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.80254 0.00000 35.80254 wrapping first mol.: -35.80254 0.00000 35.80254 NSTEP = 1848000 TIME(PS) = 5696.000 TEMP(K) = 300.81 PRESS = 284.5 Etot = -11595.6556 EKtot = 2711.4980 EPtot = -14307.1537 BOND = 5.1284 ANGLE = 14.3946 DIHED = 17.6953 1-4 NB = 10.8636 1-4 EEL = 17.0173 VDWAALS = 2186.8572 EELEC = -16559.1101 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.8047 VIRIAL = 1083.8946 VOLUME = 45891.8887 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.82459 0.00000 35.82459 wrapping first mol.: -35.82459 0.00000 35.82459 NSTEP = 1849000 TIME(PS) = 5698.000 TEMP(K) = 297.60 PRESS = -139.3 Etot = -11650.2477 EKtot = 2682.5713 EPtot = -14332.8190 BOND = 2.8243 ANGLE = 12.5697 DIHED = 18.3626 1-4 NB = 11.5729 1-4 EEL = 18.0170 VDWAALS = 2125.1806 EELEC = -16521.3462 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.9824 VIRIAL = 1481.3106 VOLUME = 45977.6021 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.78942 0.00000 35.78942 wrapping first mol.: -35.78942 0.00000 35.78942 NSTEP = 1850000 TIME(PS) = 5700.000 TEMP(K) = 295.03 PRESS = -152.0 Etot = -11616.9330 EKtot = 2659.4104 EPtot = -14276.3434 BOND = 4.7420 ANGLE = 14.1846 DIHED = 18.3357 1-4 NB = 11.7017 1-4 EEL = 18.0637 VDWAALS = 2091.0042 EELEC = -16434.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.7896 VIRIAL = 1491.1932 VOLUME = 45842.3543 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.79807 0.00000 35.79807 wrapping first mol.: -35.79807 0.00000 35.79807 NSTEP = 1851000 TIME(PS) = 5702.000 TEMP(K) = 301.35 PRESS = 246.0 Etot = -11691.2397 EKtot = 2716.3127 EPtot = -14407.5525 BOND = 4.0594 ANGLE = 11.2814 DIHED = 16.7847 1-4 NB = 11.5878 1-4 EEL = 18.1349 VDWAALS = 2223.9893 EELEC = -16693.3899 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.7005 VIRIAL = 1064.0511 VOLUME = 45874.7759 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.83166 0.00000 35.83166 wrapping first mol.: -35.83166 0.00000 35.83166 NSTEP = 1852000 TIME(PS) = 5704.000 TEMP(K) = 308.63 PRESS = 233.3 Etot = -11454.5361 EKtot = 2781.9910 EPtot = -14236.5270 BOND = 4.7632 ANGLE = 17.3144 DIHED = 18.2389 1-4 NB = 10.9371 1-4 EEL = 18.0054 VDWAALS = 2142.7805 EELEC = -16448.5666 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1417.7659 VIRIAL = 1186.0701 VOLUME = 46004.0557 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.78968 0.00000 35.78968 wrapping first mol.: -35.78968 0.00000 35.78968 NSTEP = 1853000 TIME(PS) = 5706.000 TEMP(K) = 298.09 PRESS = -613.2 Etot = -11599.9283 EKtot = 2686.9365 EPtot = -14286.8648 BOND = 6.0947 ANGLE = 12.3098 DIHED = 16.6048 1-4 NB = 12.2586 1-4 EEL = 18.2277 VDWAALS = 2006.6267 EELEC = -16358.9871 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.6620 VIRIAL = 1946.5911 VOLUME = 45844.2890 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.81537 0.00000 35.81537 wrapping first mol.: -35.81537 0.00000 35.81537 NSTEP = 1854000 TIME(PS) = 5708.000 TEMP(K) = 301.64 PRESS = -112.8 Etot = -11581.7690 EKtot = 2718.9817 EPtot = -14300.7507 BOND = 2.8698 ANGLE = 14.1904 DIHED = 18.1516 1-4 NB = 13.8490 1-4 EEL = 17.3793 VDWAALS = 2105.3839 EELEC = -16472.5746 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.7102 VIRIAL = 1468.6358 VOLUME = 45942.0857 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.79905 0.00000 35.79905 wrapping first mol.: -35.79905 0.00000 35.79905 NSTEP = 1855000 TIME(PS) = 5710.000 TEMP(K) = 302.18 PRESS = 16.4 Etot = -11488.6501 EKtot = 2723.8418 EPtot = -14212.4918 BOND = 5.1601 ANGLE = 11.5039 DIHED = 17.3985 1-4 NB = 12.0791 1-4 EEL = 18.1480 VDWAALS = 2094.1300 EELEC = -16370.9113 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.7908 VIRIAL = 1347.5390 VOLUME = 45879.0394 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.81830 0.00000 35.81830 wrapping first mol.: -35.81830 0.00000 35.81830 NSTEP = 1856000 TIME(PS) = 5712.000 TEMP(K) = 303.73 PRESS = -261.5 Etot = -11502.6708 EKtot = 2737.7710 EPtot = -14240.4418 BOND = 8.6091 ANGLE = 13.9942 DIHED = 17.4218 1-4 NB = 11.9210 1-4 EEL = 18.0073 VDWAALS = 2078.8169 EELEC = -16389.2122 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.6439 VIRIAL = 1595.0914 VOLUME = 45953.6337 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.78200 0.00000 35.78200 wrapping first mol.: -35.78200 0.00000 35.78200 NSTEP = 1857000 TIME(PS) = 5714.000 TEMP(K) = 302.70 PRESS = -87.7 Etot = -11490.2902 EKtot = 2728.5278 EPtot = -14218.8180 BOND = 8.2344 ANGLE = 10.4556 DIHED = 18.3216 1-4 NB = 10.2156 1-4 EEL = 17.4207 VDWAALS = 2086.3884 EELEC = -16369.8544 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.6318 VIRIAL = 1416.4153 VOLUME = 45813.7007 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.74758 0.00000 35.74758 wrapping first mol.: -35.74758 0.00000 35.74758 NSTEP = 1858000 TIME(PS) = 5716.000 TEMP(K) = 292.87 PRESS = -58.8 Etot = -11738.1382 EKtot = 2639.9426 EPtot = -14378.0809 BOND = 3.1790 ANGLE = 17.1575 DIHED = 18.8222 1-4 NB = 12.0470 1-4 EEL = 17.1698 VDWAALS = 2156.5052 EELEC = -16602.9616 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.0393 VIRIAL = 1361.0404 VOLUME = 45681.5603 Density = 0.9885 ------------------------------------------------------------------------------ wrapping first mol.: -35.73210 0.00000 35.73210 wrapping first mol.: -35.73210 0.00000 35.73210 NSTEP = 1859000 TIME(PS) = 5718.000 TEMP(K) = 300.45 PRESS = 705.2 Etot = -11571.9639 EKtot = 2708.2678 EPtot = -14280.2317 BOND = 7.3920 ANGLE = 13.7216 DIHED = 17.8106 1-4 NB = 10.7180 1-4 EEL = 17.0598 VDWAALS = 2245.9920 EELEC = -16592.9257 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.2115 VIRIAL = 647.6018 VOLUME = 45620.6913 Density = 0.9899 ------------------------------------------------------------------------------ wrapping first mol.: -35.74287 0.00000 35.74287 wrapping first mol.: -35.74287 0.00000 35.74287 NSTEP = 1860000 TIME(PS) = 5720.000 TEMP(K) = 310.58 PRESS = -43.7 Etot = -11551.8862 EKtot = 2799.4983 EPtot = -14351.3845 BOND = 6.8136 ANGLE = 19.5871 DIHED = 17.9100 1-4 NB = 11.4171 1-4 EEL = 17.3535 VDWAALS = 2125.9704 EELEC = -16550.4362 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1387.4777 VIRIAL = 1430.5524 VOLUME = 45663.4974 Density = 0.9889 ------------------------------------------------------------------------------ wrapping first mol.: -35.78862 0.00000 35.78862 wrapping first mol.: -35.78862 0.00000 35.78862 NSTEP = 1861000 TIME(PS) = 5722.000 TEMP(K) = 301.22 PRESS = 161.9 Etot = -11653.1333 EKtot = 2715.1311 EPtot = -14368.2645 BOND = 3.8877 ANGLE = 13.3268 DIHED = 18.4380 1-4 NB = 12.9077 1-4 EEL = 17.5307 VDWAALS = 2189.3719 EELEC = -16623.7274 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.7794 VIRIAL = 1193.4997 VOLUME = 45838.6354 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.74111 0.00000 35.74111 wrapping first mol.: -35.74111 0.00000 35.74111 NSTEP = 1862000 TIME(PS) = 5724.000 TEMP(K) = 302.63 PRESS = 61.1 Etot = -11480.5820 EKtot = 2727.9033 EPtot = -14208.4853 BOND = 3.6437 ANGLE = 14.7929 DIHED = 17.7500 1-4 NB = 13.9412 1-4 EEL = 16.8637 VDWAALS = 2089.4529 EELEC = -16364.9298 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.5945 VIRIAL = 1296.3585 VOLUME = 45656.5315 Density = 0.9891 ------------------------------------------------------------------------------ wrapping first mol.: -35.74225 0.00000 35.74225 wrapping first mol.: -35.74225 0.00000 35.74225 NSTEP = 1863000 TIME(PS) = 5726.000 TEMP(K) = 294.96 PRESS = -497.6 Etot = -11558.7913 EKtot = 2658.7075 EPtot = -14217.4988 BOND = 7.9392 ANGLE = 13.8951 DIHED = 17.9505 1-4 NB = 12.1738 1-4 EEL = 17.8201 VDWAALS = 1986.7354 EELEC = -16274.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.0024 VIRIAL = 1816.6167 VOLUME = 45662.0600 Density = 0.9890 ------------------------------------------------------------------------------ wrapping first mol.: -35.75545 0.00000 35.75545 wrapping first mol.: -35.75545 0.00000 35.75545 NSTEP = 1864000 TIME(PS) = 5728.000 TEMP(K) = 302.61 PRESS = 31.3 Etot = -11575.6383 EKtot = 2727.6831 EPtot = -14303.3215 BOND = 12.0784 ANGLE = 12.5681 DIHED = 17.4777 1-4 NB = 9.7726 1-4 EEL = 15.8274 VDWAALS = 2129.1396 EELEC = -16500.1854 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.4054 VIRIAL = 1305.4775 VOLUME = 45711.5675 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: -35.78137 0.00000 35.78137 wrapping first mol.: -35.78137 0.00000 35.78137 NSTEP = 1865000 TIME(PS) = 5730.000 TEMP(K) = 307.99 PRESS = -194.2 Etot = -11463.2213 EKtot = 2776.1731 EPtot = -14239.3944 BOND = 8.7526 ANGLE = 13.9434 DIHED = 17.6426 1-4 NB = 10.0936 1-4 EEL = 15.6393 VDWAALS = 2063.2020 EELEC = -16368.6680 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.4654 VIRIAL = 1528.5945 VOLUME = 45811.5285 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.77461 0.00000 35.77461 wrapping first mol.: -35.77461 0.00000 35.77461 NSTEP = 1866000 TIME(PS) = 5732.000 TEMP(K) = 296.78 PRESS = -583.0 Etot = -11591.5427 EKtot = 2675.1423 EPtot = -14266.6850 BOND = 3.4844 ANGLE = 20.9711 DIHED = 18.5401 1-4 NB = 12.1078 1-4 EEL = 17.6194 VDWAALS = 2010.5633 EELEC = -16349.9711 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.5572 VIRIAL = 1903.9154 VOLUME = 45786.3589 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.77871 0.00000 35.77871 wrapping first mol.: -35.77871 0.00000 35.77871 NSTEP = 1867000 TIME(PS) = 5734.000 TEMP(K) = 295.19 PRESS = -157.7 Etot = -11620.7712 EKtot = 2660.8279 EPtot = -14281.5991 BOND = 5.7249 ANGLE = 14.6070 DIHED = 18.6518 1-4 NB = 11.9297 1-4 EEL = 15.5769 VDWAALS = 2096.4889 EELEC = -16444.5783 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.3243 VIRIAL = 1479.2830 VOLUME = 45801.2254 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.80347 0.00000 35.80347 wrapping first mol.: -35.80347 0.00000 35.80347 NSTEP = 1868000 TIME(PS) = 5736.000 TEMP(K) = 296.81 PRESS = -17.3 Etot = -11572.3433 EKtot = 2675.3896 EPtot = -14247.7329 BOND = 6.1317 ANGLE = 11.2848 DIHED = 18.6345 1-4 NB = 12.8083 1-4 EEL = 17.8839 VDWAALS = 2118.6182 EELEC = -16433.0944 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.6283 VIRIAL = 1336.7392 VOLUME = 45896.0925 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.82788 0.00000 35.82788 wrapping first mol.: -35.82788 0.00000 35.82788 NSTEP = 1869000 TIME(PS) = 5738.000 TEMP(K) = 307.83 PRESS = 282.0 Etot = -11449.0711 EKtot = 2774.7595 EPtot = -14223.8306 BOND = 7.3370 ANGLE = 18.4413 DIHED = 18.0426 1-4 NB = 10.0555 1-4 EEL = 14.9747 VDWAALS = 2153.6079 EELEC = -16446.2896 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.7238 VIRIAL = 1089.6629 VOLUME = 45989.4088 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: -35.86016 0.00000 35.86016 wrapping first mol.: -35.86016 0.00000 35.86016 NSTEP = 1870000 TIME(PS) = 5740.000 TEMP(K) = 301.94 PRESS = 13.8 Etot = -11577.3083 EKtot = 2721.6741 EPtot = -14298.9823 BOND = 5.0394 ANGLE = 15.5266 DIHED = 18.7170 1-4 NB = 12.5509 1-4 EEL = 17.2000 VDWAALS = 2146.6314 EELEC = -16514.6478 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.0281 VIRIAL = 1355.2696 VOLUME = 46114.3896 Density = 0.9793 ------------------------------------------------------------------------------ wrapping first mol.: -35.81163 0.00000 35.81163 wrapping first mol.: -35.81163 0.00000 35.81163 NSTEP = 1871000 TIME(PS) = 5742.000 TEMP(K) = 300.83 PRESS = 40.8 Etot = -11581.3043 EKtot = 2711.6357 EPtot = -14292.9400 BOND = 3.2778 ANGLE = 21.2971 DIHED = 18.4139 1-4 NB = 14.1929 1-4 EEL = 16.0866 VDWAALS = 2132.0047 EELEC = -16498.2130 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.9823 VIRIAL = 1301.5723 VOLUME = 45927.3472 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.79217 0.00000 0.00000 wrapping first mol.: -35.79217 0.00000 0.00000 NSTEP = 1872000 TIME(PS) = 5744.000 TEMP(K) = 301.68 PRESS = -107.6 Etot = -11603.6631 EKtot = 2719.3047 EPtot = -14322.9678 BOND = 4.4980 ANGLE = 14.8211 DIHED = 17.5630 1-4 NB = 11.2300 1-4 EEL = 15.3929 VDWAALS = 2116.8482 EELEC = -16503.3210 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.7333 VIRIAL = 1487.2611 VOLUME = 45852.8326 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.78302 0.00000 0.00000 wrapping first mol.: -35.78302 0.00000 0.00000 NSTEP = 1873000 TIME(PS) = 5746.000 TEMP(K) = 300.80 PRESS = 13.5 Etot = -11516.9309 EKtot = 2711.4053 EPtot = -14228.3362 BOND = 8.3122 ANGLE = 14.3125 DIHED = 18.5899 1-4 NB = 10.0023 1-4 EEL = 16.7389 VDWAALS = 2094.6890 EELEC = -16390.9810 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.6306 VIRIAL = 1319.2464 VOLUME = 45817.4130 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.77457 0.00000 0.00000 wrapping first mol.: -35.77457 0.00000 0.00000 NSTEP = 1874000 TIME(PS) = 5748.000 TEMP(K) = 306.76 PRESS = 324.0 Etot = -11494.1447 EKtot = 2765.0688 EPtot = -14259.2136 BOND = 5.3543 ANGLE = 13.0349 DIHED = 17.9545 1-4 NB = 13.1296 1-4 EEL = 16.3994 VDWAALS = 2160.2395 EELEC = -16485.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.3661 VIRIAL = 1049.0562 VOLUME = 45784.3371 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.81263 0.00000 0.00000 wrapping first mol.: -35.81263 0.00000 0.00000 NSTEP = 1875000 TIME(PS) = 5750.000 TEMP(K) = 298.30 PRESS = 83.8 Etot = -11590.9283 EKtot = 2688.8462 EPtot = -14279.7745 BOND = 2.9028 ANGLE = 16.4784 DIHED = 17.8839 1-4 NB = 10.1270 1-4 EEL = 17.3042 VDWAALS = 2122.5622 EELEC = -16467.0331 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.6974 VIRIAL = 1270.5820 VOLUME = 45931.1385 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.84227 0.00000 0.00000 wrapping first mol.: -35.84227 0.00000 0.00000 NSTEP = 1876000 TIME(PS) = 5752.000 TEMP(K) = 307.30 PRESS = -171.4 Etot = -11530.4982 EKtot = 2769.9673 EPtot = -14300.4655 BOND = 5.7777 ANGLE = 16.3820 DIHED = 17.3925 1-4 NB = 9.3430 1-4 EEL = 16.1499 VDWAALS = 2117.0434 EELEC = -16482.5541 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.2557 VIRIAL = 1520.6187 VOLUME = 46045.7854 Density = 0.9807 ------------------------------------------------------------------------------ wrapping first mol.: -35.84104 0.00000 0.00000 wrapping first mol.: -35.84104 0.00000 0.00000 NSTEP = 1877000 TIME(PS) = 5754.000 TEMP(K) = 300.26 PRESS = 507.0 Etot = -11542.1794 EKtot = 2706.5366 EPtot = -14248.7160 BOND = 3.8993 ANGLE = 11.7428 DIHED = 17.4641 1-4 NB = 11.8162 1-4 EEL = 16.7752 VDWAALS = 2224.4829 EELEC = -16534.8965 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.9903 VIRIAL = 867.0149 VOLUME = 46039.6493 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: -35.80788 0.00000 35.80788 wrapping first mol.: -35.80788 0.00000 35.80788 NSTEP = 1878000 TIME(PS) = 5756.000 TEMP(K) = 295.66 PRESS = 417.2 Etot = -11637.0863 EKtot = 2665.0537 EPtot = -14302.1400 BOND = 5.9061 ANGLE = 14.9700 DIHED = 18.3548 1-4 NB = 10.6158 1-4 EEL = 16.2995 VDWAALS = 2231.8853 EELEC = -16600.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1299.9076 VIRIAL = 886.3447 VOLUME = 45912.1559 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.84625 0.00000 0.00000 wrapping first mol.: -35.84625 0.00000 0.00000 NSTEP = 1879000 TIME(PS) = 5758.000 TEMP(K) = 304.37 PRESS = -75.1 Etot = -11530.0954 EKtot = 2743.5874 EPtot = -14273.6828 BOND = 4.0971 ANGLE = 12.4382 DIHED = 17.7127 1-4 NB = 10.8909 1-4 EEL = 17.4069 VDWAALS = 2115.5579 EELEC = -16451.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.8800 VIRIAL = 1439.6039 VOLUME = 46060.9413 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -35.79998 0.00000 0.00000 wrapping first mol.: -35.79998 0.00000 0.00000 NSTEP = 1880000 TIME(PS) = 5760.000 TEMP(K) = 302.99 PRESS = -40.1 Etot = -11474.3892 EKtot = 2731.1147 EPtot = -14205.5040 BOND = 3.8161 ANGLE = 18.6789 DIHED = 17.7941 1-4 NB = 12.9182 1-4 EEL = 17.6872 VDWAALS = 2091.5985 EELEC = -16367.9969 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.0520 VIRIAL = 1384.7633 VOLUME = 45882.7018 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.75936 0.00000 0.00000 wrapping first mol.: -35.75936 0.00000 0.00000 NSTEP = 1881000 TIME(PS) = 5762.000 TEMP(K) = 305.64 PRESS = 143.9 Etot = -11607.0347 EKtot = 2755.0400 EPtot = -14362.0747 BOND = 11.8575 ANGLE = 14.1565 DIHED = 17.2746 1-4 NB = 10.7524 1-4 EEL = 18.2504 VDWAALS = 2174.0233 EELEC = -16608.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.9137 VIRIAL = 1248.8420 VOLUME = 45726.3340 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -35.79799 0.00000 0.00000 wrapping first mol.: -35.79799 0.00000 0.00000 NSTEP = 1882000 TIME(PS) = 5764.000 TEMP(K) = 300.25 PRESS = -273.4 Etot = -11527.8707 EKtot = 2706.4272 EPtot = -14234.2979 BOND = 7.8845 ANGLE = 24.6481 DIHED = 18.2852 1-4 NB = 10.5522 1-4 EEL = 18.1078 VDWAALS = 2065.4551 EELEC = -16379.2308 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.5441 VIRIAL = 1628.3525 VOLUME = 45875.5398 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.81740 0.00000 0.00000 wrapping first mol.: -35.81740 0.00000 0.00000 NSTEP = 1883000 TIME(PS) = 5766.000 TEMP(K) = 296.74 PRESS = 8.4 Etot = -11674.7932 EKtot = 2674.7864 EPtot = -14349.5796 BOND = 3.5340 ANGLE = 15.7979 DIHED = 18.0868 1-4 NB = 10.0650 1-4 EEL = 17.1991 VDWAALS = 2167.5858 EELEC = -16581.8482 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.6338 VIRIAL = 1311.2733 VOLUME = 45949.6463 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -35.79450 0.00000 0.00000 wrapping first mol.: -35.79450 0.00000 0.00000 NSTEP = 1884000 TIME(PS) = 5768.000 TEMP(K) = 299.37 PRESS = 157.7 Etot = -11627.2123 EKtot = 2698.5215 EPtot = -14325.7338 BOND = 6.2087 ANGLE = 13.5554 DIHED = 18.0152 1-4 NB = 11.9323 1-4 EEL = 18.2380 VDWAALS = 2203.2748 EELEC = -16596.9582 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.1084 VIRIAL = 1193.9923 VOLUME = 45861.2339 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.77421 0.00000 0.00000 wrapping first mol.: -35.77421 0.00000 0.00000 NSTEP = 1885000 TIME(PS) = 5770.000 TEMP(K) = 303.62 PRESS = -21.0 Etot = -11614.0484 EKtot = 2736.8157 EPtot = -14350.8640 BOND = 1.6801 ANGLE = 15.5863 DIHED = 16.5642 1-4 NB = 13.1881 1-4 EEL = 17.5720 VDWAALS = 2141.6781 EELEC = -16557.1328 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.1220 VIRIAL = 1341.8553 VOLUME = 45783.6715 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.74408 0.00000 0.00000 wrapping first mol.: -35.74408 0.00000 0.00000 NSTEP = 1886000 TIME(PS) = 5772.000 TEMP(K) = 302.28 PRESS = -223.7 Etot = -11544.7677 EKtot = 2724.6875 EPtot = -14269.4552 BOND = 5.6765 ANGLE = 10.9298 DIHED = 17.3074 1-4 NB = 9.8057 1-4 EEL = 17.2764 VDWAALS = 2050.9839 EELEC = -16381.4348 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.2024 VIRIAL = 1584.7333 VOLUME = 45668.4865 Density = 0.9888 ------------------------------------------------------------------------------ wrapping first mol.: -35.70884 0.00000 0.00000 wrapping first mol.: -35.70884 0.00000 0.00000 NSTEP = 1887000 TIME(PS) = 5774.000 TEMP(K) = 301.18 PRESS = 120.0 Etot = -11607.7007 EKtot = 2714.8040 EPtot = -14322.5047 BOND = 3.9242 ANGLE = 11.1643 DIHED = 17.2528 1-4 NB = 12.6400 1-4 EEL = 16.4304 VDWAALS = 2144.9205 EELEC = -16528.8368 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.1985 VIRIAL = 1229.2356 VOLUME = 45532.8624 Density = 0.9918 ------------------------------------------------------------------------------ wrapping first mol.: -35.68778 0.00000 0.00000 wrapping first mol.: -35.68778 0.00000 0.00000 NSTEP = 1888000 TIME(PS) = 5776.000 TEMP(K) = 298.59 PRESS = -300.4 Etot = -11613.1040 EKtot = 2691.4458 EPtot = -14304.5498 BOND = 4.4644 ANGLE = 19.7288 DIHED = 18.9838 1-4 NB = 11.9469 1-4 EEL = 14.6702 VDWAALS = 2047.8263 EELEC = -16422.1701 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.3126 VIRIAL = 1616.1225 VOLUME = 45453.1942 Density = 0.9935 ------------------------------------------------------------------------------ wrapping first mol.: -35.72597 0.00000 0.00000 wrapping first mol.: -35.72597 0.00000 0.00000 NSTEP = 1889000 TIME(PS) = 5778.000 TEMP(K) = 299.43 PRESS = 39.8 Etot = -11632.0998 EKtot = 2699.0354 EPtot = -14331.1352 BOND = 2.0637 ANGLE = 10.9165 DIHED = 19.1761 1-4 NB = 14.2804 1-4 EEL = 18.5738 VDWAALS = 2135.0101 EELEC = -16531.1558 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.5377 VIRIAL = 1310.3243 VOLUME = 45598.5685 Density = 0.9903 ------------------------------------------------------------------------------ wrapping first mol.: -35.77638 0.00000 0.00000 wrapping first mol.: -35.77638 0.00000 0.00000 NSTEP = 1890000 TIME(PS) = 5780.000 TEMP(K) = 297.61 PRESS = 87.0 Etot = -11638.5803 EKtot = 2682.6084 EPtot = -14321.1887 BOND = 4.4561 ANGLE = 14.4937 DIHED = 17.0458 1-4 NB = 11.9725 1-4 EEL = 16.8020 VDWAALS = 2141.5508 EELEC = -16527.5096 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.3657 VIRIAL = 1225.3105 VOLUME = 45791.7626 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.79189 0.00000 0.00000 wrapping first mol.: -35.79189 0.00000 0.00000 NSTEP = 1891000 TIME(PS) = 5782.000 TEMP(K) = 300.21 PRESS = 423.3 Etot = -11528.5323 EKtot = 2706.0574 EPtot = -14234.5897 BOND = 5.4782 ANGLE = 10.9203 DIHED = 17.4083 1-4 NB = 10.9863 1-4 EEL = 16.5986 VDWAALS = 2202.6972 EELEC = -16498.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.7724 VIRIAL = 906.7443 VOLUME = 45850.6923 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.81042 0.00000 0.00000 wrapping first mol.: -35.81042 0.00000 0.00000 NSTEP = 1892000 TIME(PS) = 5784.000 TEMP(K) = 294.81 PRESS = -290.7 Etot = -11606.1371 EKtot = 2657.4138 EPtot = -14263.5509 BOND = 1.5454 ANGLE = 14.5314 DIHED = 17.8103 1-4 NB = 11.2773 1-4 EEL = 15.9615 VDWAALS = 2048.3352 EELEC = -16373.0120 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.9077 VIRIAL = 1613.1865 VOLUME = 45923.3980 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.80028 0.00000 35.80028 wrapping first mol.: -35.80028 0.00000 35.80028 NSTEP = 1893000 TIME(PS) = 5786.000 TEMP(K) = 302.57 PRESS = -169.2 Etot = -11633.6954 EKtot = 2727.2959 EPtot = -14360.9913 BOND = 0.9851 ANGLE = 17.8218 DIHED = 17.8300 1-4 NB = 12.9728 1-4 EEL = 16.7989 VDWAALS = 2119.1855 EELEC = -16546.5853 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.8416 VIRIAL = 1511.4865 VOLUME = 45884.1261 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.84318 0.00000 0.00000 wrapping first mol.: -35.84318 0.00000 0.00000 NSTEP = 1894000 TIME(PS) = 5788.000 TEMP(K) = 296.99 PRESS = 12.4 Etot = -11605.5050 EKtot = 2677.0659 EPtot = -14282.5709 BOND = 4.0779 ANGLE = 8.3266 DIHED = 17.4553 1-4 NB = 13.4673 1-4 EEL = 18.0192 VDWAALS = 2148.6030 EELEC = -16492.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.6777 VIRIAL = 1311.3691 VOLUME = 46048.9093 Density = 0.9806 ------------------------------------------------------------------------------ wrapping first mol.: -35.84596 0.00000 35.84596 wrapping first mol.: -35.84596 0.00000 35.84596 NSTEP = 1895000 TIME(PS) = 5790.000 TEMP(K) = 297.21 PRESS = -238.3 Etot = -11585.3120 EKtot = 2679.0417 EPtot = -14264.3538 BOND = 8.9329 ANGLE = 17.3541 DIHED = 18.2901 1-4 NB = 9.1652 1-4 EEL = 16.9835 VDWAALS = 2121.1936 EELEC = -16456.2731 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.2649 VIRIAL = 1572.2111 VOLUME = 46060.1514 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -35.81021 0.00000 35.81021 wrapping first mol.: -35.81021 0.00000 35.81021 NSTEP = 1896000 TIME(PS) = 5792.000 TEMP(K) = 291.69 PRESS = 494.5 Etot = -11646.4603 EKtot = 2629.2737 EPtot = -14275.7340 BOND = 5.4137 ANGLE = 14.9834 DIHED = 18.0227 1-4 NB = 12.6652 1-4 EEL = 16.9734 VDWAALS = 2224.1566 EELEC = -16567.9489 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.1091 VIRIAL = 817.8621 VOLUME = 45920.9551 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.80874 0.00000 0.00000 wrapping first mol.: -35.80874 0.00000 0.00000 NSTEP = 1897000 TIME(PS) = 5794.000 TEMP(K) = 298.37 PRESS = -44.1 Etot = -11652.5801 EKtot = 2689.4563 EPtot = -14342.0364 BOND = 3.9191 ANGLE = 16.4250 DIHED = 17.7740 1-4 NB = 12.6712 1-4 EEL = 16.0744 VDWAALS = 2144.8255 EELEC = -16553.7255 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.5576 VIRIAL = 1407.2590 VOLUME = 45916.4299 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.81720 0.00000 0.00000 wrapping first mol.: -35.81720 0.00000 0.00000 NSTEP = 1898000 TIME(PS) = 5796.000 TEMP(K) = 303.97 PRESS = 228.4 Etot = -11514.9466 EKtot = 2739.9788 EPtot = -14254.9254 BOND = 5.7436 ANGLE = 15.7404 DIHED = 18.3370 1-4 NB = 11.9744 1-4 EEL = 17.9375 VDWAALS = 2157.0302 EELEC = -16481.6885 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.3065 VIRIAL = 1147.7315 VOLUME = 45948.4281 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -35.83216 0.00000 0.00000 wrapping first mol.: -35.83216 0.00000 0.00000 NSTEP = 1899000 TIME(PS) = 5798.000 TEMP(K) = 304.10 PRESS = 102.3 Etot = -11530.7934 EKtot = 2741.1118 EPtot = -14271.9052 BOND = 6.1901 ANGLE = 16.5261 DIHED = 17.9666 1-4 NB = 10.3474 1-4 EEL = 17.1754 VDWAALS = 2137.0594 EELEC = -16477.1702 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.3953 VIRIAL = 1277.7672 VOLUME = 46006.2650 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.84398 0.00000 0.00000 wrapping first mol.: -35.84398 0.00000 0.00000 NSTEP = 1900000 TIME(PS) = 5800.000 TEMP(K) = 298.54 PRESS = 472.4 Etot = -11549.6332 EKtot = 2690.9714 EPtot = -14240.6046 BOND = 2.8365 ANGLE = 17.7827 DIHED = 18.7704 1-4 NB = 11.5823 1-4 EEL = 15.9459 VDWAALS = 2219.7873 EELEC = -16527.3096 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.2948 VIRIAL = 903.5620 VOLUME = 46051.0432 Density = 0.9806 ------------------------------------------------------------------------------ wrapping first mol.: -35.82243 0.00000 0.00000 wrapping first mol.: -35.82243 0.00000 0.00000 NSTEP = 1901000 TIME(PS) = 5802.000 TEMP(K) = 299.95 PRESS = 159.7 Etot = -11602.7792 EKtot = 2703.7214 EPtot = -14306.5007 BOND = 7.8390 ANGLE = 19.5540 DIHED = 17.6864 1-4 NB = 10.3806 1-4 EEL = 16.2177 VDWAALS = 2189.0076 EELEC = -16567.1860 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.6755 VIRIAL = 1176.1832 VOLUME = 45968.6654 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.80207 0.00000 0.00000 wrapping first mol.: -35.80207 0.00000 0.00000 NSTEP = 1902000 TIME(PS) = 5804.000 TEMP(K) = 296.99 PRESS = -110.8 Etot = -11614.6700 EKtot = 2677.0645 EPtot = -14291.7345 BOND = 3.6306 ANGLE = 16.5510 DIHED = 17.7354 1-4 NB = 13.3966 1-4 EEL = 17.5014 VDWAALS = 2125.8839 EELEC = -16486.4333 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1306.6107 VIRIAL = 1416.3624 VOLUME = 45890.8824 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.83973 0.00000 0.00000 wrapping first mol.: -35.83973 0.00000 0.00000 NSTEP = 1903000 TIME(PS) = 5806.000 TEMP(K) = 304.47 PRESS = -89.2 Etot = -11535.3541 EKtot = 2744.4241 EPtot = -14279.7782 BOND = 6.5072 ANGLE = 17.2858 DIHED = 18.3436 1-4 NB = 9.5350 1-4 EEL = 16.6207 VDWAALS = 2117.4780 EELEC = -16465.5485 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1389.3772 VIRIAL = 1478.0337 VOLUME = 46035.8170 Density = 0.9809 ------------------------------------------------------------------------------ wrapping first mol.: -35.80237 0.00000 0.00000 wrapping first mol.: -35.80237 0.00000 0.00000 NSTEP = 1904000 TIME(PS) = 5808.000 TEMP(K) = 300.57 PRESS = 71.6 Etot = -11468.9535 EKtot = 2709.2922 EPtot = -14178.2457 BOND = 5.2751 ANGLE = 15.6350 DIHED = 17.9433 1-4 NB = 11.9253 1-4 EEL = 15.9671 VDWAALS = 2098.2650 EELEC = -16343.2565 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.8423 VIRIAL = 1301.8689 VOLUME = 45891.6721 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.78981 0.00000 0.00000 wrapping first mol.: -35.78981 0.00000 0.00000 NSTEP = 1905000 TIME(PS) = 5810.000 TEMP(K) = 303.03 PRESS = -387.4 Etot = -11511.2031 EKtot = 2731.5095 EPtot = -14242.7127 BOND = 5.9408 ANGLE = 14.2018 DIHED = 17.8653 1-4 NB = 13.0469 1-4 EEL = 16.7996 VDWAALS = 2029.4040 EELEC = -16339.9711 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.2431 VIRIAL = 1724.7373 VOLUME = 45844.3194 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.75844 0.00000 0.00000 wrapping first mol.: -35.75844 0.00000 0.00000 NSTEP = 1906000 TIME(PS) = 5812.000 TEMP(K) = 301.64 PRESS = -102.3 Etot = -11569.3244 EKtot = 2718.9399 EPtot = -14288.2643 BOND = 8.0734 ANGLE = 12.2259 DIHED = 18.2452 1-4 NB = 9.9501 1-4 EEL = 16.9666 VDWAALS = 2103.2686 EELEC = -16456.9941 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.7193 VIRIAL = 1428.7249 VOLUME = 45723.3142 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -35.71516 0.00000 0.00000 wrapping first mol.: -35.71516 0.00000 0.00000 NSTEP = 1907000 TIME(PS) = 5814.000 TEMP(K) = 298.44 PRESS = -170.2 Etot = -11585.6313 EKtot = 2690.1360 EPtot = -14275.7672 BOND = 1.7809 ANGLE = 20.8216 DIHED = 17.6022 1-4 NB = 13.4364 1-4 EEL = 15.4772 VDWAALS = 2075.2164 EELEC = -16420.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1294.7585 VIRIAL = 1462.1663 VOLUME = 45557.6232 Density = 0.9912 ------------------------------------------------------------------------------ wrapping first mol.: -35.70982 0.00000 0.00000 wrapping first mol.: -35.70982 0.00000 0.00000 NSTEP = 1908000 TIME(PS) = 5816.000 TEMP(K) = 293.03 PRESS = 168.3 Etot = -11626.0654 EKtot = 2641.3235 EPtot = -14267.3889 BOND = 8.7985 ANGLE = 13.9215 DIHED = 17.7688 1-4 NB = 10.0897 1-4 EEL = 18.0798 VDWAALS = 2138.1288 EELEC = -16474.1759 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.0931 VIRIAL = 1144.5869 VOLUME = 45536.5265 Density = 0.9917 ------------------------------------------------------------------------------ wrapping first mol.: -35.78453 0.00000 0.00000 wrapping first mol.: -35.78453 0.00000 0.00000 NSTEP = 1909000 TIME(PS) = 5818.000 TEMP(K) = 295.87 PRESS = -79.4 Etot = -11673.9064 EKtot = 2666.9041 EPtot = -14340.8104 BOND = 2.2665 ANGLE = 15.1582 DIHED = 17.4588 1-4 NB = 12.1778 1-4 EEL = 16.6506 VDWAALS = 2114.6993 EELEC = -16519.2216 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.7724 VIRIAL = 1431.2929 VOLUME = 45823.4321 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.77630 0.00000 0.00000 wrapping first mol.: -35.77630 0.00000 0.00000 NSTEP = 1910000 TIME(PS) = 5820.000 TEMP(K) = 287.21 PRESS = -98.8 Etot = -11725.4696 EKtot = 2588.8879 EPtot = -14314.3576 BOND = 4.6384 ANGLE = 17.3350 DIHED = 18.0582 1-4 NB = 11.0039 1-4 EEL = 16.6135 VDWAALS = 2128.2180 EELEC = -16510.2244 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1276.4244 VIRIAL = 1374.1559 VOLUME = 45791.8397 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.76777 0.00000 0.00000 wrapping first mol.: -35.76777 0.00000 0.00000 NSTEP = 1911000 TIME(PS) = 5822.000 TEMP(K) = 297.46 PRESS = 33.9 Etot = -11524.2754 EKtot = 2681.2808 EPtot = -14205.5562 BOND = 6.2484 ANGLE = 12.9844 DIHED = 18.3259 1-4 NB = 12.7621 1-4 EEL = 17.2281 VDWAALS = 2108.1812 EELEC = -16381.2863 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.9008 VIRIAL = 1282.3626 VOLUME = 45758.8489 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.80730 0.00000 0.00000 wrapping first mol.: -35.80730 0.00000 0.00000 NSTEP = 1912000 TIME(PS) = 5824.000 TEMP(K) = 298.81 PRESS = -262.7 Etot = -11562.0140 EKtot = 2693.4453 EPtot = -14255.4594 BOND = 4.5035 ANGLE = 14.2734 DIHED = 17.8551 1-4 NB = 11.7693 1-4 EEL = 17.3233 VDWAALS = 2072.6028 EELEC = -16393.7869 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.3026 VIRIAL = 1591.6838 VOLUME = 45911.3081 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.84810 0.00000 0.00000 wrapping first mol.: -35.84810 0.00000 0.00000 NSTEP = 1913000 TIME(PS) = 5826.000 TEMP(K) = 297.32 PRESS = 165.8 Etot = -11585.6242 EKtot = 2679.9810 EPtot = -14265.6051 BOND = 4.2527 ANGLE = 14.9295 DIHED = 18.0299 1-4 NB = 10.3252 1-4 EEL = 17.3415 VDWAALS = 2159.3885 EELEC = -16489.8724 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.2369 VIRIAL = 1185.2901 VOLUME = 46067.5456 Density = 0.9803 ------------------------------------------------------------------------------ wrapping first mol.: -35.85469 0.00000 0.00000 wrapping first mol.: -35.85469 0.00000 0.00000 NSTEP = 1914000 TIME(PS) = 5828.000 TEMP(K) = 300.67 PRESS = 19.6 Etot = -11433.0199 EKtot = 2710.2192 EPtot = -14143.2391 BOND = 4.0127 ANGLE = 11.5391 DIHED = 17.4684 1-4 NB = 12.0505 1-4 EEL = 17.2191 VDWAALS = 2075.6607 EELEC = -16281.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.6817 VIRIAL = 1346.1427 VOLUME = 46093.2826 Density = 0.9797 ------------------------------------------------------------------------------ wrapping first mol.: -35.80666 0.00000 0.00000 wrapping first mol.: -35.80666 0.00000 0.00000 NSTEP = 1915000 TIME(PS) = 5830.000 TEMP(K) = 303.81 PRESS = -100.2 Etot = -11675.6079 EKtot = 2738.4917 EPtot = -14414.0996 BOND = 6.5019 ANGLE = 16.4420 DIHED = 16.8345 1-4 NB = 12.4690 1-4 EEL = 15.9587 VDWAALS = 2148.6893 EELEC = -16630.9950 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1421.0212 VIRIAL = 1520.3808 VOLUME = 45908.5283 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.79914 0.00000 0.00000 wrapping first mol.: -35.79914 0.00000 0.00000 NSTEP = 1916000 TIME(PS) = 5832.000 TEMP(K) = 305.42 PRESS = -68.1 Etot = -11497.4046 EKtot = 2753.0159 EPtot = -14250.4205 BOND = 8.2187 ANGLE = 11.8621 DIHED = 18.6425 1-4 NB = 10.6412 1-4 EEL = 16.5911 VDWAALS = 2100.4981 EELEC = -16416.8741 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.8368 VIRIAL = 1419.2673 VOLUME = 45879.5634 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.85276 0.00000 0.00000 wrapping first mol.: -35.85276 0.00000 0.00000 NSTEP = 1917000 TIME(PS) = 5834.000 TEMP(K) = 296.79 PRESS = -118.8 Etot = -11646.0746 EKtot = 2675.2749 EPtot = -14321.3495 BOND = 4.5800 ANGLE = 13.2562 DIHED = 17.7025 1-4 NB = 12.9554 1-4 EEL = 17.5195 VDWAALS = 2143.6214 EELEC = -16530.9844 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1304.8458 VIRIAL = 1423.0116 VOLUME = 46086.1264 Density = 0.9799 ------------------------------------------------------------------------------ wrapping first mol.: -35.82399 0.00000 0.00000 wrapping first mol.: -35.82399 0.00000 0.00000 NSTEP = 1918000 TIME(PS) = 5836.000 TEMP(K) = 300.17 PRESS = -9.5 Etot = -11560.2317 EKtot = 2705.7390 EPtot = -14265.9707 BOND = 6.9401 ANGLE = 12.8566 DIHED = 17.4127 1-4 NB = 11.1362 1-4 EEL = 16.2928 VDWAALS = 2124.3071 EELEC = -16454.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.9380 VIRIAL = 1361.3766 VOLUME = 45975.0216 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.81342 0.00000 0.00000 wrapping first mol.: -35.81342 0.00000 0.00000 NSTEP = 1919000 TIME(PS) = 5838.000 TEMP(K) = 297.81 PRESS = 205.1 Etot = -11634.9741 EKtot = 2684.4565 EPtot = -14319.4306 BOND = 4.4389 ANGLE = 14.8843 DIHED = 18.1810 1-4 NB = 11.5693 1-4 EEL = 17.1367 VDWAALS = 2196.8586 EELEC = -16582.4994 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.9531 VIRIAL = 1105.5202 VOLUME = 45933.8946 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.81508 0.00000 0.00000 wrapping first mol.: -35.81508 0.00000 0.00000 NSTEP = 1920000 TIME(PS) = 5840.000 TEMP(K) = 297.96 PRESS = -397.8 Etot = -11622.6754 EKtot = 2685.7986 EPtot = -14308.4740 BOND = 4.5045 ANGLE = 12.8444 DIHED = 17.8969 1-4 NB = 10.6837 1-4 EEL = 16.6646 VDWAALS = 2056.8343 EELEC = -16427.9023 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.4687 VIRIAL = 1722.0858 VOLUME = 45941.5447 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.79021 0.00000 0.00000 wrapping first mol.: -35.79021 0.00000 0.00000 NSTEP = 1921000 TIME(PS) = 5842.000 TEMP(K) = 295.30 PRESS = -286.3 Etot = -11610.2171 EKtot = 2661.8354 EPtot = -14272.0526 BOND = 4.3148 ANGLE = 15.6198 DIHED = 17.8938 1-4 NB = 11.0172 1-4 EEL = 16.3447 VDWAALS = 2066.8735 EELEC = -16404.1163 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1289.8342 VIRIAL = 1573.2711 VOLUME = 45845.6830 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.70898 0.00000 0.00000 wrapping first mol.: -35.70898 0.00000 0.00000 NSTEP = 1922000 TIME(PS) = 5844.000 TEMP(K) = 297.11 PRESS = 181.4 Etot = -11719.0323 EKtot = 2678.1101 EPtot = -14397.1424 BOND = 6.5137 ANGLE = 16.0505 DIHED = 17.9839 1-4 NB = 12.2257 1-4 EEL = 16.3456 VDWAALS = 2177.6186 EELEC = -16643.8804 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.2856 VIRIAL = 1139.9343 VOLUME = 45533.2886 Density = 0.9918 ------------------------------------------------------------------------------ wrapping first mol.: -35.79361 0.00000 0.00000 wrapping first mol.: -35.79361 0.00000 0.00000 NSTEP = 1923000 TIME(PS) = 5846.000 TEMP(K) = 299.04 PRESS = 549.9 Etot = -11553.8149 EKtot = 2695.5176 EPtot = -14249.3324 BOND = 6.4509 ANGLE = 18.3084 DIHED = 18.1242 1-4 NB = 11.4146 1-4 EEL = 17.5091 VDWAALS = 2234.2924 EELEC = -16555.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.8651 VIRIAL = 814.3616 VOLUME = 45857.0216 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.84024 0.00000 0.00000 wrapping first mol.: -35.84024 0.00000 0.00000 NSTEP = 1924000 TIME(PS) = 5848.000 TEMP(K) = 295.10 PRESS = -99.0 Etot = -11656.4300 EKtot = 2660.0361 EPtot = -14316.4661 BOND = 4.2507 ANGLE = 15.6894 DIHED = 19.6150 1-4 NB = 10.9245 1-4 EEL = 16.9253 VDWAALS = 2138.3023 EELEC = -16522.1733 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.8548 VIRIAL = 1455.2320 VOLUME = 46037.8221 Density = 0.9809 ------------------------------------------------------------------------------ wrapping first mol.: -35.79089 0.00000 0.00000 wrapping first mol.: -35.79089 0.00000 0.00000 NSTEP = 1925000 TIME(PS) = 5850.000 TEMP(K) = 289.93 PRESS = 125.8 Etot = -11668.1146 EKtot = 2613.3970 EPtot = -14281.5116 BOND = 1.9802 ANGLE = 17.4002 DIHED = 17.8079 1-4 NB = 12.0628 1-4 EEL = 17.1204 VDWAALS = 2141.9148 EELEC = -16489.7979 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.0697 VIRIAL = 1197.5622 VOLUME = 45847.4540 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.77558 0.00000 0.00000 wrapping first mol.: -35.77558 0.00000 0.00000 NSTEP = 1926000 TIME(PS) = 5852.000 TEMP(K) = 294.22 PRESS = 164.7 Etot = -11689.9498 EKtot = 2652.0330 EPtot = -14341.9827 BOND = 4.5741 ANGLE = 11.9400 DIHED = 17.6144 1-4 NB = 11.6432 1-4 EEL = 16.9045 VDWAALS = 2178.4667 EELEC = -16583.1256 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.1517 VIRIAL = 1144.3013 VOLUME = 45788.5457 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.78961 0.00000 0.00000 wrapping first mol.: -35.78961 0.00000 0.00000 NSTEP = 1927000 TIME(PS) = 5854.000 TEMP(K) = 298.48 PRESS = 106.6 Etot = -11639.2422 EKtot = 2690.4924 EPtot = -14329.7346 BOND = 5.4603 ANGLE = 16.4186 DIHED = 16.9601 1-4 NB = 10.9488 1-4 EEL = 17.1628 VDWAALS = 2175.9666 EELEC = -16572.6517 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.7376 VIRIAL = 1220.2536 VOLUME = 45842.5490 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.80560 0.00000 0.00000 wrapping first mol.: -35.80560 0.00000 0.00000 NSTEP = 1928000 TIME(PS) = 5856.000 TEMP(K) = 296.88 PRESS = -8.6 Etot = -11739.5430 EKtot = 2676.0129 EPtot = -14415.5560 BOND = 3.0514 ANGLE = 16.4446 DIHED = 17.1740 1-4 NB = 11.9070 1-4 EEL = 16.9457 VDWAALS = 2163.0038 EELEC = -16644.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.6230 VIRIAL = 1359.1163 VOLUME = 45904.2648 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.76354 0.00000 0.00000 wrapping first mol.: -35.76354 0.00000 0.00000 NSTEP = 1929000 TIME(PS) = 5858.000 TEMP(K) = 302.10 PRESS = -317.5 Etot = -11571.6501 EKtot = 2723.0715 EPtot = -14294.7217 BOND = 4.6972 ANGLE = 13.8727 DIHED = 17.5380 1-4 NB = 10.5429 1-4 EEL = 15.7107 VDWAALS = 2050.7651 EELEC = -16407.8484 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.1035 VIRIAL = 1663.6705 VOLUME = 45743.3203 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: -35.79224 0.00000 0.00000 wrapping first mol.: -35.79224 0.00000 0.00000 NSTEP = 1930000 TIME(PS) = 5860.000 TEMP(K) = 293.75 PRESS = -65.9 Etot = -11710.7566 EKtot = 2647.7927 EPtot = -14358.5494 BOND = 3.7000 ANGLE = 13.0865 DIHED = 17.5330 1-4 NB = 10.3766 1-4 EEL = 17.8919 VDWAALS = 2149.8833 EELEC = -16571.0206 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1285.3380 VIRIAL = 1350.5339 VOLUME = 45853.0175 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.85647 0.00000 0.00000 wrapping first mol.: -35.85647 0.00000 0.00000 NSTEP = 1931000 TIME(PS) = 5862.000 TEMP(K) = 305.92 PRESS = -32.3 Etot = -11513.7529 EKtot = 2757.5657 EPtot = -14271.3186 BOND = 6.0721 ANGLE = 17.1662 DIHED = 16.8843 1-4 NB = 10.4313 1-4 EEL = 18.0901 VDWAALS = 2096.2381 EELEC = -16436.2007 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1416.4815 VIRIAL = 1448.6559 VOLUME = 46100.2303 Density = 0.9796 ------------------------------------------------------------------------------ wrapping first mol.: -35.88292 0.00000 0.00000 wrapping first mol.: -35.88292 0.00000 0.00000 NSTEP = 1932000 TIME(PS) = 5864.000 TEMP(K) = 294.77 PRESS = -57.8 Etot = -11743.6419 EKtot = 2657.0657 EPtot = -14400.7076 BOND = 4.3283 ANGLE = 17.7209 DIHED = 17.4877 1-4 NB = 10.5787 1-4 EEL = 18.1573 VDWAALS = 2195.5919 EELEC = -16664.5725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.5902 VIRIAL = 1379.2024 VOLUME = 46202.3832 Density = 0.9774 ------------------------------------------------------------------------------ wrapping first mol.: -35.80652 0.00000 0.00000 wrapping first mol.: -35.80652 0.00000 0.00000 NSTEP = 1933000 TIME(PS) = 5866.000 TEMP(K) = 299.71 PRESS = -208.9 Etot = -11608.4576 EKtot = 2701.5957 EPtot = -14310.0533 BOND = 4.5168 ANGLE = 15.0963 DIHED = 19.1457 1-4 NB = 10.3497 1-4 EEL = 17.3128 VDWAALS = 2101.7849 EELEC = -16478.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.2762 VIRIAL = 1568.3866 VOLUME = 45908.2006 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.80624 0.00000 0.00000 wrapping first mol.: -35.80624 0.00000 0.00000 NSTEP = 1934000 TIME(PS) = 5868.000 TEMP(K) = 297.37 PRESS = 184.6 Etot = -11725.3508 EKtot = 2680.4319 EPtot = -14405.7827 BOND = 2.7024 ANGLE = 13.2353 DIHED = 17.9451 1-4 NB = 13.1575 1-4 EEL = 17.8361 VDWAALS = 2234.0341 EELEC = -16704.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.6186 VIRIAL = 1148.6420 VOLUME = 45906.3396 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -35.76866 0.00000 0.00000 wrapping first mol.: -35.76866 0.00000 0.00000 NSTEP = 1935000 TIME(PS) = 5870.000 TEMP(K) = 295.20 PRESS = -487.1 Etot = -11671.9345 EKtot = 2660.8701 EPtot = -14332.8046 BOND = 4.6163 ANGLE = 15.3374 DIHED = 17.0319 1-4 NB = 15.3073 1-4 EEL = 15.3237 VDWAALS = 2045.1268 EELEC = -16445.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.2181 VIRIAL = 1788.5526 VOLUME = 45763.3265 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.79103 0.00000 0.00000 wrapping first mol.: -35.79103 0.00000 0.00000 NSTEP = 1936000 TIME(PS) = 5872.000 TEMP(K) = 297.97 PRESS = -347.3 Etot = -11495.2260 EKtot = 2685.8652 EPtot = -14181.0912 BOND = 6.2884 ANGLE = 15.4639 DIHED = 18.1560 1-4 NB = 14.0679 1-4 EEL = 16.1622 VDWAALS = 2024.9911 EELEC = -16276.2206 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.4816 VIRIAL = 1688.2956 VOLUME = 45848.9561 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.73876 0.00000 0.00000 wrapping first mol.: -35.73876 0.00000 0.00000 NSTEP = 1937000 TIME(PS) = 5874.000 TEMP(K) = 297.60 PRESS = 50.3 Etot = -11685.5517 EKtot = 2682.5422 EPtot = -14368.0939 BOND = 3.6904 ANGLE = 11.1613 DIHED = 17.5889 1-4 NB = 12.1465 1-4 EEL = 16.5937 VDWAALS = 2167.1194 EELEC = -16596.3941 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.6263 VIRIAL = 1309.0477 VOLUME = 45647.5334 Density = 0.9893 ------------------------------------------------------------------------------ wrapping first mol.: -35.78014 0.00000 0.00000 wrapping first mol.: -35.78014 0.00000 0.00000 NSTEP = 1938000 TIME(PS) = 5876.000 TEMP(K) = 296.47 PRESS = -350.2 Etot = -11759.5445 EKtot = 2672.3320 EPtot = -14431.8765 BOND = 3.1462 ANGLE = 15.5777 DIHED = 18.6346 1-4 NB = 11.9303 1-4 EEL = 15.4019 VDWAALS = 2141.5963 EELEC = -16638.1635 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1298.6535 VIRIAL = 1645.0587 VOLUME = 45807.0950 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.77249 0.00000 0.00000 wrapping first mol.: -35.77249 0.00000 0.00000 NSTEP = 1939000 TIME(PS) = 5878.000 TEMP(K) = 305.30 PRESS = 208.2 Etot = -11562.1948 EKtot = 2751.9739 EPtot = -14314.1687 BOND = 4.3724 ANGLE = 10.7768 DIHED = 18.5017 1-4 NB = 12.0782 1-4 EEL = 16.6555 VDWAALS = 2165.0784 EELEC = -16541.6316 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.6107 VIRIAL = 1170.8133 VOLUME = 45776.5810 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.75182 0.00000 0.00000 wrapping first mol.: -35.75182 0.00000 0.00000 NSTEP = 1940000 TIME(PS) = 5880.000 TEMP(K) = 301.86 PRESS = -324.4 Etot = -11545.8859 EKtot = 2720.9102 EPtot = -14266.7961 BOND = 5.4271 ANGLE = 13.6106 DIHED = 17.1309 1-4 NB = 12.8629 1-4 EEL = 18.0287 VDWAALS = 2026.0916 EELEC = -16359.9480 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.9476 VIRIAL = 1643.0687 VOLUME = 45698.3722 Density = 0.9882 ------------------------------------------------------------------------------ wrapping first mol.: -35.76324 0.00000 0.00000 wrapping first mol.: -35.76324 0.00000 0.00000 NSTEP = 1941000 TIME(PS) = 5882.000 TEMP(K) = 305.37 PRESS = 391.8 Etot = -11533.6979 EKtot = 2752.5391 EPtot = -14286.2369 BOND = 4.5173 ANGLE = 14.3307 DIHED = 17.1696 1-4 NB = 10.3411 1-4 EEL = 18.8148 VDWAALS = 2193.3133 EELEC = -16544.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.5918 VIRIAL = 970.6833 VOLUME = 45740.7291 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -35.74981 0.00000 0.00000 wrapping first mol.: -35.74981 0.00000 0.00000 NSTEP = 1942000 TIME(PS) = 5884.000 TEMP(K) = 297.70 PRESS = 43.3 Etot = -11562.4947 EKtot = 2683.4241 EPtot = -14245.9187 BOND = 4.7267 ANGLE = 9.6179 DIHED = 17.4347 1-4 NB = 13.5445 1-4 EEL = 17.6039 VDWAALS = 2128.7573 EELEC = -16437.6037 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1295.4385 VIRIAL = 1252.6759 VOLUME = 45689.9109 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.77205 0.00000 35.77205 wrapping first mol.: -35.77205 0.00000 35.77205 NSTEP = 1943000 TIME(PS) = 5886.000 TEMP(K) = 298.00 PRESS = 160.4 Etot = -11648.5570 EKtot = 2686.1824 EPtot = -14334.7393 BOND = 5.7739 ANGLE = 14.1976 DIHED = 17.6317 1-4 NB = 10.8469 1-4 EEL = 17.1331 VDWAALS = 2175.8739 EELEC = -16576.1965 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.7239 VIRIAL = 1170.2253 VOLUME = 45775.0147 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.78520 0.00000 0.00000 wrapping first mol.: -35.78520 0.00000 0.00000 NSTEP = 1944000 TIME(PS) = 5888.000 TEMP(K) = 296.92 PRESS = 66.6 Etot = -11613.5733 EKtot = 2676.4080 EPtot = -14289.9813 BOND = 4.1798 ANGLE = 13.9068 DIHED = 16.5372 1-4 NB = 12.1555 1-4 EEL = 18.8750 VDWAALS = 2137.2078 EELEC = -16492.8435 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.0993 VIRIAL = 1277.2091 VOLUME = 45825.6925 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.80956 0.00000 35.80956 wrapping first mol.: -35.80956 0.00000 35.80956 NSTEP = 1945000 TIME(PS) = 5890.000 TEMP(K) = 297.78 PRESS = 312.8 Etot = -11604.7645 EKtot = 2684.1655 EPtot = -14288.9300 BOND = 3.6747 ANGLE = 13.8926 DIHED = 17.1883 1-4 NB = 12.0016 1-4 EEL = 18.6822 VDWAALS = 2210.5319 EELEC = -16564.9013 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.6077 VIRIAL = 1026.4519 VOLUME = 45918.8272 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.79954 0.00000 35.79954 wrapping first mol.: -35.79954 0.00000 35.79954 NSTEP = 1946000 TIME(PS) = 5892.000 TEMP(K) = 300.56 PRESS = -128.8 Etot = -11589.8212 EKtot = 2709.2285 EPtot = -14299.0497 BOND = 2.8782 ANGLE = 16.7435 DIHED = 17.0498 1-4 NB = 13.6454 1-4 EEL = 18.0590 VDWAALS = 2132.2468 EELEC = -16499.6725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.1813 VIRIAL = 1449.8154 VOLUME = 45881.2122 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.75174 0.00000 0.00000 wrapping first mol.: -35.75174 0.00000 0.00000 NSTEP = 1947000 TIME(PS) = 5894.000 TEMP(K) = 304.12 PRESS = 141.5 Etot = -11552.6352 EKtot = 2741.2903 EPtot = -14293.9255 BOND = 3.2336 ANGLE = 15.4858 DIHED = 18.1974 1-4 NB = 10.9964 1-4 EEL = 16.4100 VDWAALS = 2134.4339 EELEC = -16492.6826 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.6967 VIRIAL = 1251.0842 VOLUME = 45697.1117 Density = 0.9882 ------------------------------------------------------------------------------ wrapping first mol.: -35.78826 0.00000 35.78826 wrapping first mol.: -35.78826 0.00000 35.78826 NSTEP = 1948000 TIME(PS) = 5896.000 TEMP(K) = 294.02 PRESS = -89.4 Etot = -11657.2889 EKtot = 2650.2998 EPtot = -14307.5888 BOND = 5.4626 ANGLE = 25.1318 DIHED = 16.8683 1-4 NB = 11.4333 1-4 EEL = 17.0334 VDWAALS = 2116.2757 EELEC = -16499.7939 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.0595 VIRIAL = 1395.5333 VOLUME = 45837.7882 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.78618 0.00000 35.78618 wrapping first mol.: -35.78618 0.00000 35.78618 NSTEP = 1949000 TIME(PS) = 5898.000 TEMP(K) = 300.84 PRESS = 100.6 Etot = -11556.7005 EKtot = 2711.7019 EPtot = -14268.4024 BOND = 2.4676 ANGLE = 19.1998 DIHED = 18.3954 1-4 NB = 11.9260 1-4 EEL = 17.0507 VDWAALS = 2136.7280 EELEC = -16474.1697 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.7443 VIRIAL = 1232.2167 VOLUME = 45829.3800 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.84313 0.00000 35.84313 wrapping first mol.: -35.84313 0.00000 35.84313 NSTEP = 1950000 TIME(PS) = 5900.000 TEMP(K) = 294.41 PRESS = -103.5 Etot = -11619.2262 EKtot = 2653.7410 EPtot = -14272.9672 BOND = 3.6150 ANGLE = 18.0668 DIHED = 18.4782 1-4 NB = 13.9155 1-4 EEL = 16.6112 VDWAALS = 2123.9507 EELEC = -16467.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1283.7072 VIRIAL = 1386.6601 VOLUME = 46048.9642 Density = 0.9806 ------------------------------------------------------------------------------ wrapping first mol.: -35.83316 0.00000 0.00000 wrapping first mol.: -35.83316 0.00000 0.00000 NSTEP = 1951000 TIME(PS) = 5902.000 TEMP(K) = 297.38 PRESS = -95.8 Etot = -11603.8088 EKtot = 2680.5264 EPtot = -14284.3352 BOND = 4.5690 ANGLE = 12.9788 DIHED = 17.0990 1-4 NB = 14.4010 1-4 EEL = 18.6315 VDWAALS = 2117.2621 EELEC = -16469.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.3480 VIRIAL = 1426.5581 VOLUME = 46010.5421 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.78412 0.00000 0.00000 wrapping first mol.: -35.78412 0.00000 0.00000 NSTEP = 1952000 TIME(PS) = 5904.000 TEMP(K) = 299.85 PRESS = -224.2 Etot = -11622.3903 EKtot = 2702.8406 EPtot = -14325.2309 BOND = 6.3973 ANGLE = 12.5337 DIHED = 16.8775 1-4 NB = 11.2897 1-4 EEL = 18.4119 VDWAALS = 2105.1060 EELEC = -16495.8471 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1317.7516 VIRIAL = 1539.5369 VOLUME = 45822.1601 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.79981 0.00000 35.79981 wrapping first mol.: -35.79981 0.00000 35.79981 NSTEP = 1953000 TIME(PS) = 5906.000 TEMP(K) = 290.33 PRESS = -84.6 Etot = -11677.9946 EKtot = 2617.0007 EPtot = -14294.9953 BOND = 7.2255 ANGLE = 25.4069 DIHED = 17.8604 1-4 NB = 11.1918 1-4 EEL = 18.3414 VDWAALS = 2144.5862 EELEC = -16519.6075 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1290.1161 VIRIAL = 1373.9349 VOLUME = 45882.1417 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.78878 0.00000 35.78878 wrapping first mol.: -35.78878 0.00000 35.78878 NSTEP = 1954000 TIME(PS) = 5908.000 TEMP(K) = 295.55 PRESS = -95.6 Etot = -11666.7034 EKtot = 2664.0479 EPtot = -14330.7512 BOND = 8.6853 ANGLE = 11.2075 DIHED = 18.5622 1-4 NB = 9.7123 1-4 EEL = 17.4777 VDWAALS = 2123.9820 EELEC = -16520.3781 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1290.7710 VIRIAL = 1385.4331 VOLUME = 45839.7679 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.83032 0.00000 35.83032 wrapping first mol.: -35.83032 0.00000 35.83032 NSTEP = 1955000 TIME(PS) = 5910.000 TEMP(K) = 299.69 PRESS = -26.2 Etot = -11546.5146 EKtot = 2701.4106 EPtot = -14247.9252 BOND = 6.0086 ANGLE = 11.2902 DIHED = 17.5251 1-4 NB = 13.4862 1-4 EEL = 18.3838 VDWAALS = 2126.9960 EELEC = -16441.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.5297 VIRIAL = 1364.5612 VOLUME = 45999.4625 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: -35.81205 0.00000 35.81205 wrapping first mol.: -35.81205 0.00000 35.81205 NSTEP = 1956000 TIME(PS) = 5912.000 TEMP(K) = 299.37 PRESS = 378.1 Etot = -11547.3321 EKtot = 2698.5361 EPtot = -14245.8682 BOND = 7.2086 ANGLE = 16.1188 DIHED = 17.1264 1-4 NB = 10.1827 1-4 EEL = 18.2706 VDWAALS = 2199.2829 EELEC = -16514.0582 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.5315 VIRIAL = 971.5691 VOLUME = 45928.2982 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.78579 0.00000 35.78579 wrapping first mol.: -35.78579 0.00000 35.78579 NSTEP = 1957000 TIME(PS) = 5914.000 TEMP(K) = 302.83 PRESS = -73.0 Etot = -11533.3785 EKtot = 2729.6533 EPtot = -14263.0318 BOND = 6.3246 ANGLE = 13.9721 DIHED = 18.7819 1-4 NB = 11.2513 1-4 EEL = 18.4199 VDWAALS = 2079.7680 EELEC = -16411.5495 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.3030 VIRIAL = 1393.5850 VOLUME = 45828.2607 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.83498 0.00000 35.83498 wrapping first mol.: -35.83498 0.00000 35.83498 NSTEP = 1958000 TIME(PS) = 5916.000 TEMP(K) = 302.40 PRESS = 720.7 Etot = -11473.5265 EKtot = 2725.7871 EPtot = -14199.3136 BOND = 5.9048 ANGLE = 13.4895 DIHED = 17.7209 1-4 NB = 12.9615 1-4 EEL = 16.5816 VDWAALS = 2223.6771 EELEC = -16489.6490 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.6032 VIRIAL = 674.5981 VOLUME = 46015.8508 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.84137 0.00000 35.84137 wrapping first mol.: -35.84137 0.00000 35.84137 NSTEP = 1959000 TIME(PS) = 5918.000 TEMP(K) = 301.08 PRESS = -334.9 Etot = -11559.5265 EKtot = 2713.9063 EPtot = -14273.4327 BOND = 3.6628 ANGLE = 14.8917 DIHED = 18.0706 1-4 NB = 10.9316 1-4 EEL = 16.9261 VDWAALS = 2049.7023 EELEC = -16387.6178 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1397.6720 VIRIAL = 1730.6024 VOLUME = 46042.6317 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: -35.86046 0.00000 35.86046 wrapping first mol.: -35.86046 0.00000 35.86046 NSTEP = 1960000 TIME(PS) = 5920.000 TEMP(K) = 305.79 PRESS = 204.9 Etot = -11533.1666 EKtot = 2756.4031 EPtot = -14289.5697 BOND = 4.1647 ANGLE = 17.3031 DIHED = 17.4843 1-4 NB = 11.6549 1-4 EEL = 16.6419 VDWAALS = 2162.3419 EELEC = -16519.1605 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1400.9663 VIRIAL = 1196.9554 VOLUME = 46115.1399 Density = 0.9792 ------------------------------------------------------------------------------ wrapping first mol.: -35.81491 0.00000 35.81491 wrapping first mol.: -35.81491 0.00000 35.81491 NSTEP = 1961000 TIME(PS) = 5922.000 TEMP(K) = 302.38 PRESS = -405.9 Etot = -11549.4513 EKtot = 2725.6377 EPtot = -14275.0890 BOND = 3.3905 ANGLE = 12.2135 DIHED = 18.9477 1-4 NB = 13.8431 1-4 EEL = 16.8266 VDWAALS = 2067.9577 EELEC = -16408.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.3051 VIRIAL = 1743.9324 VOLUME = 45940.9135 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.80354 0.00000 35.80354 wrapping first mol.: -35.80354 0.00000 35.80354 NSTEP = 1962000 TIME(PS) = 5924.000 TEMP(K) = 299.30 PRESS = 530.6 Etot = -11546.6972 EKtot = 2697.8625 EPtot = -14244.5597 BOND = 6.5146 ANGLE = 16.1089 DIHED = 17.4035 1-4 NB = 9.5007 1-4 EEL = 17.3698 VDWAALS = 2220.9577 EELEC = -16532.4150 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.8257 VIRIAL = 838.0595 VOLUME = 45895.2214 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.77276 0.00000 35.77276 wrapping first mol.: -35.77276 0.00000 35.77276 NSTEP = 1963000 TIME(PS) = 5926.000 TEMP(K) = 296.88 PRESS = 189.4 Etot = -11655.5963 EKtot = 2676.0024 EPtot = -14331.5987 BOND = 3.0625 ANGLE = 12.8474 DIHED = 18.7345 1-4 NB = 15.1288 1-4 EEL = 17.3881 VDWAALS = 2189.1332 EELEC = -16587.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.2072 VIRIAL = 1143.9839 VOLUME = 45777.6699 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.76945 0.00000 35.76945 wrapping first mol.: -35.76945 0.00000 35.76945 NSTEP = 1964000 TIME(PS) = 5928.000 TEMP(K) = 298.49 PRESS = 16.3 Etot = -11617.9310 EKtot = 2690.5210 EPtot = -14308.4520 BOND = 5.1119 ANGLE = 21.0848 DIHED = 17.8544 1-4 NB = 12.4321 1-4 EEL = 17.1332 VDWAALS = 2130.5177 EELEC = -16512.5861 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.5948 VIRIAL = 1304.4456 VOLUME = 45765.3005 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.82407 0.00000 35.82407 wrapping first mol.: -35.82407 0.00000 35.82407 NSTEP = 1965000 TIME(PS) = 5930.000 TEMP(K) = 303.25 PRESS = 356.0 Etot = -11595.9710 EKtot = 2733.4656 EPtot = -14329.4365 BOND = 5.7720 ANGLE = 10.6792 DIHED = 18.0253 1-4 NB = 13.8278 1-4 EEL = 17.7862 VDWAALS = 2232.8220 EELEC = -16628.3490 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.4241 VIRIAL = 985.0536 VOLUME = 45974.5796 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.81505 0.00000 35.81505 wrapping first mol.: -35.81505 0.00000 35.81505 NSTEP = 1966000 TIME(PS) = 5932.000 TEMP(K) = 305.52 PRESS = 239.9 Etot = -11439.0160 EKtot = 2753.8877 EPtot = -14192.9037 BOND = 8.1475 ANGLE = 13.2684 DIHED = 16.9864 1-4 NB = 10.8408 1-4 EEL = 18.5666 VDWAALS = 2130.1690 EELEC = -16390.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1387.9979 VIRIAL = 1150.0621 VOLUME = 45940.1054 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.85482 0.00000 35.85482 wrapping first mol.: -35.85482 0.00000 35.85482 NSTEP = 1967000 TIME(PS) = 5934.000 TEMP(K) = 299.78 PRESS = 119.7 Etot = -11526.9006 EKtot = 2702.1970 EPtot = -14229.0976 BOND = 2.8183 ANGLE = 13.2506 DIHED = 17.7596 1-4 NB = 14.1830 1-4 EEL = 18.5677 VDWAALS = 2140.8147 EELEC = -16436.4916 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.0034 VIRIAL = 1205.8309 VOLUME = 46093.5838 Density = 0.9797 ------------------------------------------------------------------------------ wrapping first mol.: -35.80850 0.00000 35.80850 wrapping first mol.: -35.80850 0.00000 35.80850 NSTEP = 1968000 TIME(PS) = 5936.000 TEMP(K) = 299.19 PRESS = -8.0 Etot = -11518.1693 EKtot = 2696.9021 EPtot = -14215.0714 BOND = 5.3440 ANGLE = 17.1384 DIHED = 17.3735 1-4 NB = 12.0150 1-4 EEL = 18.6956 VDWAALS = 2103.9584 EELEC = -16389.5964 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.0050 VIRIAL = 1329.9573 VOLUME = 45915.4095 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.81417 0.00000 35.81417 wrapping first mol.: -35.81417 0.00000 35.81417 NSTEP = 1969000 TIME(PS) = 5938.000 TEMP(K) = 299.82 PRESS = -55.7 Etot = -11563.4529 EKtot = 2702.5083 EPtot = -14265.9612 BOND = 4.4412 ANGLE = 19.6560 DIHED = 17.8006 1-4 NB = 10.6687 1-4 EEL = 17.5802 VDWAALS = 2123.0489 EELEC = -16459.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.0890 VIRIAL = 1362.3556 VOLUME = 45937.3478 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.84760 0.00000 35.84760 wrapping first mol.: -35.84760 0.00000 35.84760 NSTEP = 1970000 TIME(PS) = 5940.000 TEMP(K) = 298.59 PRESS = 196.2 Etot = -11601.6100 EKtot = 2691.4224 EPtot = -14293.0324 BOND = 5.3138 ANGLE = 17.7400 DIHED = 18.6002 1-4 NB = 12.1213 1-4 EEL = 16.7451 VDWAALS = 2186.1641 EELEC = -16549.7170 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.0929 VIRIAL = 1165.9021 VOLUME = 46065.5891 Density = 0.9803 ------------------------------------------------------------------------------ wrapping first mol.: -35.81775 0.00000 35.81775 wrapping first mol.: -35.81775 0.00000 35.81775 NSTEP = 1971000 TIME(PS) = 5942.000 TEMP(K) = 299.36 PRESS = 60.7 Etot = -11616.7407 EKtot = 2698.3660 EPtot = -14315.1067 BOND = 4.2046 ANGLE = 18.0174 DIHED = 17.8451 1-4 NB = 11.3788 1-4 EEL = 17.6291 VDWAALS = 2169.3087 EELEC = -16553.4904 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.9389 VIRIAL = 1269.6801 VOLUME = 45950.8635 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.75179 0.00000 35.75179 wrapping first mol.: -35.75179 0.00000 35.75179 NSTEP = 1972000 TIME(PS) = 5944.000 TEMP(K) = 299.76 PRESS = -146.1 Etot = -11577.1815 EKtot = 2701.9910 EPtot = -14279.1724 BOND = 4.2194 ANGLE = 10.7961 DIHED = 17.5579 1-4 NB = 10.7819 1-4 EEL = 17.5802 VDWAALS = 2087.1539 EELEC = -16427.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.6523 VIRIAL = 1481.8366 VOLUME = 45697.8877 Density = 0.9882 ------------------------------------------------------------------------------ wrapping first mol.: -35.84203 0.00000 35.84203 wrapping first mol.: -35.84203 0.00000 35.84203 NSTEP = 1973000 TIME(PS) = 5946.000 TEMP(K) = 301.77 PRESS = 698.9 Etot = -11522.1825 EKtot = 2720.1250 EPtot = -14242.3075 BOND = 6.7312 ANGLE = 15.3248 DIHED = 17.2256 1-4 NB = 12.2698 1-4 EEL = 18.2712 VDWAALS = 2256.9128 EELEC = -16569.0429 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.3848 VIRIAL = 652.5716 VOLUME = 46043.0672 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: -35.77671 0.00000 35.77671 wrapping first mol.: -35.77671 0.00000 35.77671 NSTEP = 1974000 TIME(PS) = 5948.000 TEMP(K) = 301.52 PRESS = -125.1 Etot = -11623.9593 EKtot = 2717.8281 EPtot = -14341.7874 BOND = 4.2057 ANGLE = 13.9293 DIHED = 17.6306 1-4 NB = 11.4110 1-4 EEL = 17.1037 VDWAALS = 2118.7521 EELEC = -16524.8198 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.0717 VIRIAL = 1482.7236 VOLUME = 45793.4926 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -35.79778 0.00000 35.79778 wrapping first mol.: -35.79778 0.00000 35.79778 NSTEP = 1975000 TIME(PS) = 5950.000 TEMP(K) = 297.75 PRESS = -429.3 Etot = -11546.2816 EKtot = 2683.9314 EPtot = -14230.2130 BOND = 5.2653 ANGLE = 12.1476 DIHED = 17.4637 1-4 NB = 11.1765 1-4 EEL = 17.6198 VDWAALS = 2026.6757 EELEC = -16320.5616 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.2913 VIRIAL = 1771.4710 VOLUME = 45875.0603 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.79649 0.00000 35.79649 wrapping first mol.: -35.79649 0.00000 35.79649 NSTEP = 1976000 TIME(PS) = 5952.000 TEMP(K) = 299.23 PRESS = 254.0 Etot = -11590.0885 EKtot = 2697.1870 EPtot = -14287.2755 BOND = 4.6506 ANGLE = 19.4407 DIHED = 18.9946 1-4 NB = 12.9181 1-4 EEL = 17.5152 VDWAALS = 2177.4051 EELEC = -16538.1998 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.2879 VIRIAL = 1061.6882 VOLUME = 45868.6966 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.81613 0.00000 35.81613 wrapping first mol.: -35.81613 0.00000 35.81613 NSTEP = 1977000 TIME(PS) = 5954.000 TEMP(K) = 303.36 PRESS = -407.9 Etot = -11625.4336 EKtot = 2734.4832 EPtot = -14359.9168 BOND = 6.6819 ANGLE = 15.4904 DIHED = 18.3294 1-4 NB = 12.5032 1-4 EEL = 16.7863 VDWAALS = 2094.4384 EELEC = -16524.1464 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.3936 VIRIAL = 1762.9981 VOLUME = 45945.5809 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.79647 0.00000 35.79647 wrapping first mol.: -35.79647 0.00000 35.79647 NSTEP = 1978000 TIME(PS) = 5956.000 TEMP(K) = 297.75 PRESS = 85.1 Etot = -11566.1671 EKtot = 2683.9121 EPtot = -14250.0792 BOND = 5.6948 ANGLE = 16.0218 DIHED = 18.0440 1-4 NB = 12.0753 1-4 EEL = 17.0637 VDWAALS = 2112.5505 EELEC = -16431.5293 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.5657 VIRIAL = 1267.3154 VOLUME = 45868.9775 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.79635 0.00000 35.79635 wrapping first mol.: -35.79635 0.00000 35.79635 NSTEP = 1979000 TIME(PS) = 5958.000 TEMP(K) = 301.39 PRESS = -78.9 Etot = -11490.8159 EKtot = 2716.6665 EPtot = -14207.4824 BOND = 5.9734 ANGLE = 11.0658 DIHED = 18.2703 1-4 NB = 11.5215 1-4 EEL = 16.9063 VDWAALS = 2074.2220 EELEC = -16345.4418 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.8206 VIRIAL = 1405.9321 VOLUME = 45868.8365 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.76674 0.00000 35.76674 wrapping first mol.: -35.76674 0.00000 35.76674 NSTEP = 1980000 TIME(PS) = 5960.000 TEMP(K) = 296.94 PRESS = -131.1 Etot = -11669.1021 EKtot = 2676.6116 EPtot = -14345.7137 BOND = 3.4440 ANGLE = 17.5990 DIHED = 18.3624 1-4 NB = 12.2208 1-4 EEL = 16.9501 VDWAALS = 2102.9566 EELEC = -16517.2466 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.2030 VIRIAL = 1488.7604 VOLUME = 45755.2314 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.70130 0.00000 35.70130 wrapping first mol.: -35.70130 0.00000 35.70130 NSTEP = 1981000 TIME(PS) = 5962.000 TEMP(K) = 290.55 PRESS = 321.2 Etot = -11609.9680 EKtot = 2619.0176 EPtot = -14228.9855 BOND = 6.4725 ANGLE = 16.9664 DIHED = 17.9265 1-4 NB = 13.0288 1-4 EEL = 18.2903 VDWAALS = 2165.4477 EELEC = -16467.1177 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1232.8461 VIRIAL = 917.2576 VOLUME = 45503.5969 Density = 0.9924 ------------------------------------------------------------------------------ wrapping first mol.: -35.70403 0.00000 35.70403 wrapping first mol.: -35.70403 0.00000 35.70403 NSTEP = 1982000 TIME(PS) = 5964.000 TEMP(K) = 295.70 PRESS = 378.1 Etot = -11704.0155 EKtot = 2665.4326 EPtot = -14369.4481 BOND = 4.9674 ANGLE = 17.4918 DIHED = 18.1427 1-4 NB = 12.5756 1-4 EEL = 18.3618 VDWAALS = 2217.9444 EELEC = -16658.9318 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1297.1162 VIRIAL = 925.6043 VOLUME = 45513.9406 Density = 0.9922 ------------------------------------------------------------------------------ wrapping first mol.: -35.81948 0.00000 35.81948 wrapping first mol.: -35.81948 0.00000 35.81948 NSTEP = 1983000 TIME(PS) = 5966.000 TEMP(K) = 306.11 PRESS = 78.3 Etot = -11503.0368 EKtot = 2759.2314 EPtot = -14262.2683 BOND = 4.7515 ANGLE = 8.9586 DIHED = 17.5656 1-4 NB = 11.1308 1-4 EEL = 17.8558 VDWAALS = 2130.2596 EELEC = -16452.7901 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.8440 VIRIAL = 1293.1827 VOLUME = 45957.4786 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -35.81846 0.00000 35.81846 wrapping first mol.: -35.81846 0.00000 35.81846 NSTEP = 1984000 TIME(PS) = 5968.000 TEMP(K) = 302.29 PRESS = 206.8 Etot = -11530.0758 EKtot = 2724.8320 EPtot = -14254.9078 BOND = 3.8191 ANGLE = 10.3259 DIHED = 17.4993 1-4 NB = 10.6028 1-4 EEL = 17.5525 VDWAALS = 2155.7777 EELEC = -16470.4851 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.4722 VIRIAL = 1149.2765 VOLUME = 45953.3216 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.84586 0.00000 35.84586 wrapping first mol.: -35.84586 0.00000 35.84586 NSTEP = 1985000 TIME(PS) = 5970.000 TEMP(K) = 303.52 PRESS = -7.7 Etot = -11621.1808 EKtot = 2735.9233 EPtot = -14357.1041 BOND = 3.3283 ANGLE = 19.8294 DIHED = 17.2807 1-4 NB = 12.9793 1-4 EEL = 17.2479 VDWAALS = 2149.6712 EELEC = -16577.4407 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.6221 VIRIAL = 1383.2386 VOLUME = 46059.2945 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -35.83605 0.00000 35.83605 wrapping first mol.: -35.83605 0.00000 35.83605 NSTEP = 1986000 TIME(PS) = 5972.000 TEMP(K) = 302.97 PRESS = 108.5 Etot = -11553.6365 EKtot = 2730.9570 EPtot = -14284.5935 BOND = 3.0551 ANGLE = 16.4266 DIHED = 17.8532 1-4 NB = 13.2270 1-4 EEL = 15.2052 VDWAALS = 2155.9806 EELEC = -16506.3412 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1381.1132 VIRIAL = 1273.3254 VOLUME = 46021.2587 Density = 0.9812 ------------------------------------------------------------------------------ wrapping first mol.: -35.86908 0.00000 35.86908 wrapping first mol.: -35.86908 0.00000 35.86908 NSTEP = 1987000 TIME(PS) = 5974.000 TEMP(K) = 299.62 PRESS = -21.7 Etot = -11526.7861 EKtot = 2700.7490 EPtot = -14227.5352 BOND = 7.2471 ANGLE = 18.9717 DIHED = 17.1693 1-4 NB = 10.8755 1-4 EEL = 16.8831 VDWAALS = 2107.1906 EELEC = -16405.8725 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.6792 VIRIAL = 1346.3208 VOLUME = 46148.8769 Density = 0.9785 ------------------------------------------------------------------------------ wrapping first mol.: -35.83810 0.00000 35.83810 wrapping first mol.: -35.83810 0.00000 35.83810 NSTEP = 1988000 TIME(PS) = 5976.000 TEMP(K) = 297.31 PRESS = -53.2 Etot = -11538.3169 EKtot = 2679.8901 EPtot = -14218.2071 BOND = 3.6509 ANGLE = 13.2856 DIHED = 17.6452 1-4 NB = 13.9736 1-4 EEL = 17.0081 VDWAALS = 2113.2763 EELEC = -16397.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.0821 VIRIAL = 1365.9979 VOLUME = 46029.4839 Density = 0.9811 ------------------------------------------------------------------------------ wrapping first mol.: -35.78947 0.00000 35.78947 wrapping first mol.: -35.78947 0.00000 35.78947 NSTEP = 1989000 TIME(PS) = 5978.000 TEMP(K) = 300.62 PRESS = 226.0 Etot = -11504.9455 EKtot = 2709.7310 EPtot = -14214.6765 BOND = 2.1197 ANGLE = 15.7245 DIHED = 16.5601 1-4 NB = 14.0450 1-4 EEL = 17.2595 VDWAALS = 2142.6442 EELEC = -16423.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.4077 VIRIAL = 1118.7060 VOLUME = 45841.7657 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.78680 0.00000 35.78680 wrapping first mol.: -35.78680 0.00000 35.78680 NSTEP = 1990000 TIME(PS) = 5980.000 TEMP(K) = 299.35 PRESS = -445.3 Etot = -11562.7568 EKtot = 2698.3486 EPtot = -14261.1055 BOND = 6.7930 ANGLE = 16.6394 DIHED = 18.9677 1-4 NB = 11.2348 1-4 EEL = 17.1100 VDWAALS = 2023.1664 EELEC = -16355.0167 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.9240 VIRIAL = 1783.5608 VOLUME = 45832.8826 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.76437 0.00000 35.76437 wrapping first mol.: -35.76437 0.00000 35.76437 NSTEP = 1991000 TIME(PS) = 5982.000 TEMP(K) = 293.99 PRESS = -366.2 Etot = -11686.0142 EKtot = 2649.9717 EPtot = -14335.9859 BOND = 4.4286 ANGLE = 19.8182 DIHED = 19.7252 1-4 NB = 11.8144 1-4 EEL = 17.6045 VDWAALS = 2088.7354 EELEC = -16498.1121 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.7430 VIRIAL = 1673.4099 VOLUME = 45746.6026 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -35.75180 0.00000 35.75180 wrapping first mol.: -35.75180 0.00000 35.75180 NSTEP = 1992000 TIME(PS) = 5984.000 TEMP(K) = 299.08 PRESS = 138.4 Etot = -11539.2992 EKtot = 2695.8523 EPtot = -14235.1515 BOND = 4.2177 ANGLE = 14.3254 DIHED = 18.4586 1-4 NB = 12.0328 1-4 EEL = 18.0470 VDWAALS = 2110.9395 EELEC = -16413.1726 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.9751 VIRIAL = 1242.4265 VOLUME = 45697.3708 Density = 0.9882 ------------------------------------------------------------------------------ wrapping first mol.: -35.77646 0.00000 35.77646 wrapping first mol.: -35.77646 0.00000 35.77646 NSTEP = 1993000 TIME(PS) = 5986.000 TEMP(K) = 307.55 PRESS = 143.1 Etot = -11626.4628 EKtot = 2772.2378 EPtot = -14398.7006 BOND = 2.5145 ANGLE = 11.4711 DIHED = 18.8946 1-4 NB = 11.7440 1-4 EEL = 16.5705 VDWAALS = 2183.6056 EELEC = -16643.5009 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.5070 VIRIAL = 1241.9802 VOLUME = 45791.9535 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.79919 0.00000 35.79919 wrapping first mol.: -35.79919 0.00000 35.79919 NSTEP = 1994000 TIME(PS) = 5988.000 TEMP(K) = 302.40 PRESS = 361.9 Etot = -11568.7283 EKtot = 2725.8257 EPtot = -14294.5540 BOND = 4.7212 ANGLE = 18.2586 DIHED = 18.1354 1-4 NB = 12.4970 1-4 EEL = 17.5855 VDWAALS = 2198.7658 EELEC = -16564.5174 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.1470 VIRIAL = 987.6448 VOLUME = 45878.8507 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -35.82219 0.00000 35.82219 wrapping first mol.: -35.82219 0.00000 35.82219 NSTEP = 1995000 TIME(PS) = 5990.000 TEMP(K) = 305.22 PRESS = -222.2 Etot = -11527.0273 EKtot = 2751.2192 EPtot = -14278.2465 BOND = 5.4361 ANGLE = 17.2738 DIHED = 17.5382 1-4 NB = 9.6245 1-4 EEL = 16.0135 VDWAALS = 2068.5659 EELEC = -16412.6987 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.2222 VIRIAL = 1593.7710 VOLUME = 45968.5395 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.84321 0.00000 35.84321 wrapping first mol.: -35.84321 0.00000 35.84321 NSTEP = 1996000 TIME(PS) = 5992.000 TEMP(K) = 297.07 PRESS = 287.4 Etot = -11617.3482 EKtot = 2677.8008 EPtot = -14295.1489 BOND = 6.4302 ANGLE = 17.6687 DIHED = 17.8938 1-4 NB = 10.6036 1-4 EEL = 17.3664 VDWAALS = 2189.0058 EELEC = -16554.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.0507 VIRIAL = 1084.2928 VOLUME = 46048.4760 Density = 0.9807 ------------------------------------------------------------------------------ wrapping first mol.: -35.86532 0.00000 35.86532 wrapping first mol.: -35.86532 0.00000 35.86532 NSTEP = 1997000 TIME(PS) = 5994.000 TEMP(K) = 294.75 PRESS = 304.7 Etot = -11617.7821 EKtot = 2656.8367 EPtot = -14274.6188 BOND = 2.7984 ANGLE = 13.4820 DIHED = 17.5799 1-4 NB = 11.8756 1-4 EEL = 15.6072 VDWAALS = 2181.2981 EELEC = -16517.2599 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.1830 VIRIAL = 1026.7039 VOLUME = 46133.7145 Density = 0.9788 ------------------------------------------------------------------------------ wrapping first mol.: -35.83969 0.00000 35.83969 wrapping first mol.: -35.83969 0.00000 35.83969 NSTEP = 1998000 TIME(PS) = 5996.000 TEMP(K) = 300.44 PRESS = -180.2 Etot = -11449.5485 EKtot = 2708.1160 EPtot = -14157.6645 BOND = 7.4840 ANGLE = 15.7199 DIHED = 17.6312 1-4 NB = 8.9450 1-4 EEL = 15.4860 VDWAALS = 2042.0859 EELEC = -16265.0165 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.4634 VIRIAL = 1555.6253 VOLUME = 46035.8607 Density = 0.9809 ------------------------------------------------------------------------------ wrapping first mol.: -35.79794 0.00000 35.79794 wrapping first mol.: -35.79794 0.00000 35.79794 NSTEP = 1999000 TIME(PS) = 5998.000 TEMP(K) = 304.36 PRESS = 90.9 Etot = -11565.3198 EKtot = 2743.5039 EPtot = -14308.8237 BOND = 5.3705 ANGLE = 15.7112 DIHED = 18.5797 1-4 NB = 10.9604 1-4 EEL = 16.4113 VDWAALS = 2152.1234 EELEC = -16527.9803 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1382.6510 VIRIAL = 1292.6482 VOLUME = 45874.6068 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.81333 0.00000 35.81333 wrapping first mol.: -35.81333 0.00000 35.81333 NSTEP = 2000000 TIME(PS) = 6000.000 TEMP(K) = 297.96 PRESS = -247.5 Etot = -11626.4974 EKtot = 2685.7461 EPtot = -14312.2435 BOND = 8.0012 ANGLE = 14.7783 DIHED = 17.5280 1-4 NB = 9.8521 1-4 EEL = 15.6595 VDWAALS = 2082.9938 EELEC = -16461.0564 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.3824 VIRIAL = 1591.8511 VOLUME = 45934.5097 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.73862 0.00000 35.73862 wrapping first mol.: -35.73862 0.00000 35.73862 NSTEP = 2001000 TIME(PS) = 6002.000 TEMP(K) = 301.90 PRESS = 321.7 Etot = -11614.5165 EKtot = 2721.2937 EPtot = -14335.8102 BOND = 5.9857 ANGLE = 15.0006 DIHED = 17.3722 1-4 NB = 10.5705 1-4 EEL = 15.7888 VDWAALS = 2190.7311 EELEC = -16591.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.3592 VIRIAL = 1042.2567 VOLUME = 45646.4563 Density = 0.9893 ------------------------------------------------------------------------------ wrapping first mol.: -35.78558 0.00000 35.78558 wrapping first mol.: -35.78558 0.00000 35.78558 NSTEP = 2002000 TIME(PS) = 6004.000 TEMP(K) = 298.40 PRESS = -334.9 Etot = -11574.8468 EKtot = 2689.7192 EPtot = -14264.5660 BOND = 5.7046 ANGLE = 11.7982 DIHED = 19.0199 1-4 NB = 13.2126 1-4 EEL = 14.9500 VDWAALS = 2053.6177 EELEC = -16382.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.7289 VIRIAL = 1668.0851 VOLUME = 45827.9841 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.76839 0.00000 35.76839 wrapping first mol.: -35.76839 0.00000 35.76839 NSTEP = 2003000 TIME(PS) = 6006.000 TEMP(K) = 298.89 PRESS = -62.5 Etot = -11590.8983 EKtot = 2694.1934 EPtot = -14285.0916 BOND = 6.7976 ANGLE = 14.4013 DIHED = 19.0645 1-4 NB = 11.7452 1-4 EEL = 18.0101 VDWAALS = 2111.0381 EELEC = -16466.1484 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.3537 VIRIAL = 1424.0866 VOLUME = 45761.4010 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.71277 0.00000 35.71277 wrapping first mol.: -35.71277 0.00000 35.71277 NSTEP = 2004000 TIME(PS) = 6008.000 TEMP(K) = 300.98 PRESS = 77.5 Etot = -11646.6956 EKtot = 2712.9656 EPtot = -14359.6612 BOND = 5.0247 ANGLE = 17.5272 DIHED = 17.7234 1-4 NB = 9.8643 1-4 EEL = 17.3716 VDWAALS = 2155.8060 EELEC = -16582.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1301.0267 VIRIAL = 1224.7726 VOLUME = 45547.9940 Density = 0.9914 ------------------------------------------------------------------------------ wrapping first mol.: -35.80905 0.00000 35.80905 wrapping first mol.: -35.80905 0.00000 35.80905 NSTEP = 2005000 TIME(PS) = 6010.000 TEMP(K) = 290.79 PRESS = 147.4 Etot = -11659.1143 EKtot = 2621.1846 EPtot = -14280.2989 BOND = 4.2343 ANGLE = 15.0702 DIHED = 17.4384 1-4 NB = 14.5468 1-4 EEL = 16.4045 VDWAALS = 2164.3731 EELEC = -16512.3662 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.7791 VIRIAL = 1181.6245 VOLUME = 45917.2267 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.79675 0.00000 35.79675 wrapping first mol.: -35.79675 0.00000 35.79675 NSTEP = 2006000 TIME(PS) = 6012.000 TEMP(K) = 299.89 PRESS = -211.6 Etot = -11595.6028 EKtot = 2703.2039 EPtot = -14298.8066 BOND = 6.6407 ANGLE = 20.1368 DIHED = 18.1805 1-4 NB = 11.8341 1-4 EEL = 15.6910 VDWAALS = 2086.9508 EELEC = -16458.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.2106 VIRIAL = 1576.7567 VOLUME = 45870.6473 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.83929 0.00000 35.83929 wrapping first mol.: -35.83929 0.00000 35.83929 NSTEP = 2007000 TIME(PS) = 6014.000 TEMP(K) = 295.95 PRESS = 271.1 Etot = -11618.1229 EKtot = 2667.6333 EPtot = -14285.7562 BOND = 6.2781 ANGLE = 19.9513 DIHED = 17.8703 1-4 NB = 11.2223 1-4 EEL = 15.5566 VDWAALS = 2198.5267 EELEC = -16555.1614 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.3674 VIRIAL = 1054.9481 VOLUME = 46033.3958 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: -35.82161 0.00000 35.82161 wrapping first mol.: -35.82161 0.00000 35.82161 NSTEP = 2008000 TIME(PS) = 6016.000 TEMP(K) = 304.36 PRESS = -351.4 Etot = -11510.7604 EKtot = 2743.4597 EPtot = -14254.2201 BOND = 3.9519 ANGLE = 14.4172 DIHED = 18.5562 1-4 NB = 13.9795 1-4 EEL = 15.8590 VDWAALS = 2060.7482 EELEC = -16381.7322 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1433.3523 VIRIAL = 1782.1572 VOLUME = 45966.5607 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -35.75105 0.00000 35.75105 wrapping first mol.: -35.75105 0.00000 35.75105 NSTEP = 2009000 TIME(PS) = 6018.000 TEMP(K) = 294.33 PRESS = -156.7 Etot = -11651.1947 EKtot = 2653.0203 EPtot = -14304.2150 BOND = 5.5208 ANGLE = 12.7306 DIHED = 17.8834 1-4 NB = 12.0180 1-4 EEL = 16.2807 VDWAALS = 2102.2649 EELEC = -16470.9135 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.3297 VIRIAL = 1491.9581 VOLUME = 45695.0739 Density = 0.9882 ------------------------------------------------------------------------------ wrapping first mol.: -35.76727 0.00000 35.76727 wrapping first mol.: -35.76727 0.00000 35.76727 NSTEP = 2010000 TIME(PS) = 6020.000 TEMP(K) = 301.62 PRESS = -330.5 Etot = -11595.2648 EKtot = 2718.7842 EPtot = -14314.0490 BOND = 3.5566 ANGLE = 16.4212 DIHED = 17.6766 1-4 NB = 11.5778 1-4 EEL = 15.8253 VDWAALS = 2060.3533 EELEC = -16439.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.5905 VIRIAL = 1693.1334 VOLUME = 45757.6479 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.78612 0.00000 35.78612 wrapping first mol.: -35.78612 0.00000 35.78612 NSTEP = 2011000 TIME(PS) = 6022.000 TEMP(K) = 297.30 PRESS = -187.2 Etot = -11636.6621 EKtot = 2679.8359 EPtot = -14316.4981 BOND = 7.8782 ANGLE = 14.9019 DIHED = 17.7332 1-4 NB = 11.6230 1-4 EEL = 15.7178 VDWAALS = 2110.5855 EELEC = -16494.9378 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.5345 VIRIAL = 1508.7886 VOLUME = 45829.7374 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.79426 0.00000 35.79426 wrapping first mol.: -35.79426 0.00000 35.79426 NSTEP = 2012000 TIME(PS) = 6024.000 TEMP(K) = 302.63 PRESS = 488.4 Etot = -11536.8437 EKtot = 2727.9050 EPtot = -14264.7487 BOND = 5.3544 ANGLE = 19.3482 DIHED = 18.3559 1-4 NB = 12.3526 1-4 EEL = 17.3481 VDWAALS = 2217.5279 EELEC = -16555.0358 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.7021 VIRIAL = 878.1503 VOLUME = 45859.6608 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.75339 0.00000 35.75339 wrapping first mol.: -35.75339 0.00000 35.75339 NSTEP = 2013000 TIME(PS) = 6026.000 TEMP(K) = 299.33 PRESS = -222.6 Etot = -11541.0669 EKtot = 2698.1604 EPtot = -14239.2273 BOND = 5.4248 ANGLE = 15.8822 DIHED = 18.2699 1-4 NB = 10.8131 1-4 EEL = 15.6202 VDWAALS = 2042.0740 EELEC = -16347.3117 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.8802 VIRIAL = 1562.5340 VOLUME = 45704.1801 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: -35.74978 0.00000 35.74978 wrapping first mol.: -35.74978 0.00000 35.74978 NSTEP = 2014000 TIME(PS) = 6028.000 TEMP(K) = 299.27 PRESS = 221.7 Etot = -11543.2760 EKtot = 2697.5959 EPtot = -14240.8720 BOND = 6.1422 ANGLE = 15.0398 DIHED = 18.5041 1-4 NB = 10.9323 1-4 EEL = 15.3687 VDWAALS = 2140.6887 EELEC = -16447.5478 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.1567 VIRIAL = 1107.4421 VOLUME = 45689.4477 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.75489 0.00000 35.75489 wrapping first mol.: -35.75489 0.00000 35.75489 NSTEP = 2015000 TIME(PS) = 6030.000 TEMP(K) = 296.63 PRESS = 104.9 Etot = -11531.3756 EKtot = 2673.7583 EPtot = -14205.1339 BOND = 5.2481 ANGLE = 13.5983 DIHED = 17.7321 1-4 NB = 11.6056 1-4 EEL = 16.2636 VDWAALS = 2116.8755 EELEC = -16386.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1298.1470 VIRIAL = 1194.5819 VOLUME = 45709.2587 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: -35.80956 0.00000 35.80956 wrapping first mol.: -35.80956 0.00000 35.80956 NSTEP = 2016000 TIME(PS) = 6032.000 TEMP(K) = 298.42 PRESS = 90.5 Etot = -11637.7217 EKtot = 2689.9417 EPtot = -14327.6634 BOND = 10.2673 ANGLE = 10.1419 DIHED = 17.5088 1-4 NB = 11.1654 1-4 EEL = 18.0866 VDWAALS = 2159.0602 EELEC = -16553.8937 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.8160 VIRIAL = 1235.0843 VOLUME = 45919.3065 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.76560 0.00000 35.76560 wrapping first mol.: -35.76560 0.00000 35.76560 NSTEP = 2017000 TIME(PS) = 6034.000 TEMP(K) = 304.59 PRESS = 149.8 Etot = -11578.0453 EKtot = 2745.5464 EPtot = -14323.5916 BOND = 4.6673 ANGLE = 14.2279 DIHED = 16.7300 1-4 NB = 11.1509 1-4 EEL = 18.1404 VDWAALS = 2151.8210 EELEC = -16540.3290 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1396.0684 VIRIAL = 1248.0918 VOLUME = 45750.2787 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -35.79779 0.00000 35.79779 wrapping first mol.: -35.79779 0.00000 35.79779 NSTEP = 2018000 TIME(PS) = 6036.000 TEMP(K) = 301.22 PRESS = 220.7 Etot = -11507.7404 EKtot = 2715.1465 EPtot = -14222.8869 BOND = 1.3393 ANGLE = 15.4089 DIHED = 17.8057 1-4 NB = 12.9194 1-4 EEL = 16.9847 VDWAALS = 2137.6286 EELEC = -16424.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.5259 VIRIAL = 1157.9231 VOLUME = 45873.7789 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.79536 0.00000 35.79536 wrapping first mol.: -35.79536 0.00000 35.79536 NSTEP = 2019000 TIME(PS) = 6038.000 TEMP(K) = 294.66 PRESS = 275.2 Etot = -11688.7278 EKtot = 2655.9968 EPtot = -14344.7246 BOND = 5.5792 ANGLE = 13.3647 DIHED = 18.3695 1-4 NB = 10.9101 1-4 EEL = 16.2214 VDWAALS = 2213.6591 EELEC = -16622.8287 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.6526 VIRIAL = 1059.1337 VOLUME = 45864.2958 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.81128 0.00000 35.81128 wrapping first mol.: -35.81128 0.00000 35.81128 NSTEP = 2020000 TIME(PS) = 6040.000 TEMP(K) = 299.15 PRESS = 331.7 Etot = -11655.7568 EKtot = 2696.5283 EPtot = -14352.2851 BOND = 5.7467 ANGLE = 15.7653 DIHED = 18.3919 1-4 NB = 12.6454 1-4 EEL = 17.1186 VDWAALS = 2228.5219 EELEC = -16650.4749 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.7047 VIRIAL = 1012.7738 VOLUME = 45925.4057 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.82696 0.00000 35.82696 wrapping first mol.: -35.82696 0.00000 35.82696 NSTEP = 2021000 TIME(PS) = 6042.000 TEMP(K) = 309.22 PRESS = -165.4 Etot = -11559.7419 EKtot = 2787.2415 EPtot = -14346.9833 BOND = 3.7349 ANGLE = 13.1083 DIHED = 17.9355 1-4 NB = 11.3096 1-4 EEL = 18.2159 VDWAALS = 2108.2820 EELEC = -16519.5694 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1407.1234 VIRIAL = 1571.3989 VOLUME = 45986.7931 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -35.79626 0.00000 35.79626 wrapping first mol.: -35.79626 0.00000 35.79626 NSTEP = 2022000 TIME(PS) = 6044.000 TEMP(K) = 301.94 PRESS = -86.5 Etot = -11591.9569 EKtot = 2721.6909 EPtot = -14313.6478 BOND = 4.5185 ANGLE = 14.2782 DIHED = 17.9120 1-4 NB = 10.9958 1-4 EEL = 17.1802 VDWAALS = 2108.9879 EELEC = -16487.5203 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.9075 VIRIAL = 1419.5636 VOLUME = 45868.5015 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.80525 0.00000 35.80525 wrapping first mol.: -35.80525 0.00000 35.80525 NSTEP = 2023000 TIME(PS) = 6046.000 TEMP(K) = 303.61 PRESS = -191.0 Etot = -11495.9923 EKtot = 2736.6948 EPtot = -14232.6871 BOND = 7.5162 ANGLE = 17.3450 DIHED = 17.8563 1-4 NB = 11.8132 1-4 EEL = 17.5581 VDWAALS = 2073.9402 EELEC = -16378.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.3845 VIRIAL = 1564.6598 VOLUME = 45903.2857 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -35.79030 0.00000 35.79030 wrapping first mol.: -35.79030 0.00000 35.79030 NSTEP = 2024000 TIME(PS) = 6048.000 TEMP(K) = 298.29 PRESS = 277.3 Etot = -11701.0433 EKtot = 2688.7307 EPtot = -14389.7740 BOND = 5.8036 ANGLE = 14.6374 DIHED = 17.8759 1-4 NB = 11.6299 1-4 EEL = 16.8033 VDWAALS = 2212.4796 EELEC = -16669.0037 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.2013 VIRIAL = 1046.7288 VOLUME = 45844.8633 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -35.79621 0.00000 35.79621 wrapping first mol.: -35.79621 0.00000 35.79621 NSTEP = 2025000 TIME(PS) = 6050.000 TEMP(K) = 302.02 PRESS = -256.0 Etot = -11620.7386 EKtot = 2722.4036 EPtot = -14343.1422 BOND = 4.7898 ANGLE = 11.1804 DIHED = 18.3788 1-4 NB = 12.3507 1-4 EEL = 17.2673 VDWAALS = 2113.2286 EELEC = -16520.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.4059 VIRIAL = 1609.9328 VOLUME = 45868.6840 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -35.78452 0.00000 35.78452 wrapping first mol.: -35.78452 0.00000 35.78452 NSTEP = 2026000 TIME(PS) = 6052.000 TEMP(K) = 299.95 PRESS = -42.8 Etot = -11485.9812 EKtot = 2703.6919 EPtot = -14189.6731 BOND = 5.3154 ANGLE = 14.5861 DIHED = 19.3963 1-4 NB = 12.0782 1-4 EEL = 15.7317 VDWAALS = 2079.4794 EELEC = -16336.2601 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.5168 VIRIAL = 1389.9045 VOLUME = 45823.3161 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -71.57859 0.00000 35.78930 wrapping first mol.: -71.57859 0.00000 35.78930 NSTEP = 2027000 TIME(PS) = 6054.000 TEMP(K) = 303.77 PRESS = -39.0 Etot = -11485.4743 EKtot = 2738.1921 EPtot = -14223.6665 BOND = 11.1244 ANGLE = 13.9318 DIHED = 17.4384 1-4 NB = 12.2167 1-4 EEL = 17.6663 VDWAALS = 2096.5668 EELEC = -16392.6107 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.0820 VIRIAL = 1367.6944 VOLUME = 45841.6525 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -71.55472 0.00000 35.77736 wrapping first mol.: -71.55472 0.00000 35.77736 NSTEP = 2028000 TIME(PS) = 6056.000 TEMP(K) = 296.67 PRESS = 55.0 Etot = -11641.2084 EKtot = 2674.1616 EPtot = -14315.3700 BOND = 6.3264 ANGLE = 13.3989 DIHED = 17.5556 1-4 NB = 10.7773 1-4 EEL = 16.7148 VDWAALS = 2135.4678 EELEC = -16515.6107 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.7718 VIRIAL = 1299.3697 VOLUME = 45795.6139 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -71.48863 0.00000 35.74432 wrapping first mol.: -71.48863 0.00000 35.74432 NSTEP = 2029000 TIME(PS) = 6058.000 TEMP(K) = 297.16 PRESS = -277.9 Etot = -11631.3302 EKtot = 2678.5901 EPtot = -14309.9203 BOND = 2.2647 ANGLE = 11.6633 DIHED = 17.3443 1-4 NB = 12.0544 1-4 EEL = 17.7106 VDWAALS = 2056.7155 EELEC = -16427.6732 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.9523 VIRIAL = 1634.9736 VOLUME = 45669.5135 Density = 0.9888 ------------------------------------------------------------------------------ wrapping first mol.: -71.51707 0.00000 35.75853 wrapping first mol.: -71.51707 0.00000 35.75853 NSTEP = 2030000 TIME(PS) = 6060.000 TEMP(K) = 297.05 PRESS = 24.2 Etot = -11599.4834 EKtot = 2677.5984 EPtot = -14277.0818 BOND = 5.8860 ANGLE = 16.5153 DIHED = 18.1715 1-4 NB = 11.2649 1-4 EEL = 17.0070 VDWAALS = 2120.3382 EELEC = -16466.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.0627 VIRIAL = 1333.1694 VOLUME = 45723.4195 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -71.57700 0.00000 35.78850 wrapping first mol.: -71.57700 0.00000 35.78850 NSTEP = 2031000 TIME(PS) = 6062.000 TEMP(K) = 298.17 PRESS = -11.3 Etot = -11630.5678 EKtot = 2687.7122 EPtot = -14318.2800 BOND = 1.8212 ANGLE = 16.7192 DIHED = 17.3282 1-4 NB = 12.3923 1-4 EEL = 16.1532 VDWAALS = 2148.7651 EELEC = -16531.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.2021 VIRIAL = 1351.3845 VOLUME = 45838.5302 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -71.58417 0.00000 35.79209 wrapping first mol.: -71.58417 0.00000 35.79209 NSTEP = 2032000 TIME(PS) = 6064.000 TEMP(K) = 293.85 PRESS = -114.2 Etot = -11632.6835 EKtot = 2648.6943 EPtot = -14281.3778 BOND = 7.4656 ANGLE = 18.5575 DIHED = 18.1479 1-4 NB = 8.9034 1-4 EEL = 15.6155 VDWAALS = 2103.7599 EELEC = -16453.8275 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.6561 VIRIAL = 1480.7054 VOLUME = 45852.5291 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -71.53046 0.00000 35.76523 wrapping first mol.: -71.53046 0.00000 35.76523 NSTEP = 2033000 TIME(PS) = 6066.000 TEMP(K) = 298.80 PRESS = -87.1 Etot = -11656.8854 EKtot = 2693.3457 EPtot = -14350.2311 BOND = 5.8504 ANGLE = 10.5333 DIHED = 18.5158 1-4 NB = 11.5069 1-4 EEL = 17.5289 VDWAALS = 2137.7434 EELEC = -16551.9099 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.3649 VIRIAL = 1446.3885 VOLUME = 45749.3339 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -71.47172 0.00000 35.73586 wrapping first mol.: -71.47172 0.00000 35.73586 NSTEP = 2034000 TIME(PS) = 6068.000 TEMP(K) = 295.83 PRESS = -359.8 Etot = -11658.6218 EKtot = 2666.5911 EPtot = -14325.2129 BOND = 3.8131 ANGLE = 10.0644 DIHED = 17.3029 1-4 NB = 10.6272 1-4 EEL = 16.2544 VDWAALS = 2055.7645 EELEC = -16439.0394 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.6448 VIRIAL = 1715.1992 VOLUME = 45637.2826 Density = 0.9895 ------------------------------------------------------------------------------ wrapping first mol.: -71.51469 0.00000 35.75735 wrapping first mol.: -71.51469 0.00000 35.75735 NSTEP = 2035000 TIME(PS) = 6070.000 TEMP(K) = 298.42 PRESS = 73.6 Etot = -11615.8739 EKtot = 2689.8914 EPtot = -14305.7653 BOND = 3.3309 ANGLE = 14.2730 DIHED = 17.8653 1-4 NB = 10.7993 1-4 EEL = 15.8528 VDWAALS = 2134.2549 EELEC = -16502.1415 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.3940 VIRIAL = 1269.7702 VOLUME = 45718.7608 Density = 0.9877 ------------------------------------------------------------------------------ wrapping first mol.: -71.38039 0.00000 35.69019 wrapping first mol.: -71.38039 0.00000 35.69019 NSTEP = 2036000 TIME(PS) = 6072.000 TEMP(K) = 299.15 PRESS = 482.8 Etot = -11461.3933 EKtot = 2696.4807 EPtot = -14157.8740 BOND = 5.6676 ANGLE = 11.4504 DIHED = 18.1289 1-4 NB = 11.0059 1-4 EEL = 16.0761 VDWAALS = 2126.9083 EELEC = -16347.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.4075 VIRIAL = 878.5088 VOLUME = 45460.8325 Density = 0.9933 ------------------------------------------------------------------------------ wrapping first mol.: -71.43130 0.00000 35.71565 wrapping first mol.: -71.43130 0.00000 35.71565 NSTEP = 2037000 TIME(PS) = 6074.000 TEMP(K) = 302.92 PRESS = -401.3 Etot = -11474.1407 EKtot = 2730.4709 EPtot = -14204.6117 BOND = 4.0059 ANGLE = 15.3649 DIHED = 17.6197 1-4 NB = 11.7416 1-4 EEL = 15.7053 VDWAALS = 1991.6971 EELEC = -16260.7461 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.1892 VIRIAL = 1737.9311 VOLUME = 45559.9652 Density = 0.9912 ------------------------------------------------------------------------------ wrapping first mol.: -71.50554 0.00000 35.75277 wrapping first mol.: -71.50554 0.00000 35.75277 NSTEP = 2038000 TIME(PS) = 6076.000 TEMP(K) = 291.39 PRESS = 7.5 Etot = -11581.1929 EKtot = 2626.5420 EPtot = -14207.7349 BOND = 7.8251 ANGLE = 14.0922 DIHED = 17.4157 1-4 NB = 12.0444 1-4 EEL = 15.9716 VDWAALS = 2104.6767 EELEC = -16379.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1287.9158 VIRIAL = 1280.5546 VOLUME = 45701.3370 Density = 0.9881 ------------------------------------------------------------------------------ wrapping first mol.: -71.52416 0.00000 35.76208 wrapping first mol.: -71.52416 0.00000 35.76208 NSTEP = 2039000 TIME(PS) = 6078.000 TEMP(K) = 301.58 PRESS = 237.8 Etot = -11587.4473 EKtot = 2718.4385 EPtot = -14305.8858 BOND = 3.6868 ANGLE = 16.5025 DIHED = 17.2769 1-4 NB = 11.3005 1-4 EEL = 15.2667 VDWAALS = 2176.5980 EELEC = -16546.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.1498 VIRIAL = 1120.3447 VOLUME = 45736.5748 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -71.59291 0.00000 35.79646 wrapping first mol.: -71.59291 0.00000 35.79646 NSTEP = 2040000 TIME(PS) = 6080.000 TEMP(K) = 302.50 PRESS = 53.1 Etot = -11612.5745 EKtot = 2726.7456 EPtot = -14339.3201 BOND = 4.5115 ANGLE = 14.3704 DIHED = 18.9911 1-4 NB = 12.9849 1-4 EEL = 17.8138 VDWAALS = 2160.6192 EELEC = -16568.6110 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.6894 VIRIAL = 1325.0877 VOLUME = 45868.9799 Density = 0.9845 ------------------------------------------------------------------------------ wrapping first mol.: -71.61206 0.00000 35.80603 wrapping first mol.: -71.61206 0.00000 35.80603 NSTEP = 2041000 TIME(PS) = 6082.000 TEMP(K) = 296.00 PRESS = -432.9 Etot = -11705.4060 EKtot = 2668.1360 EPtot = -14373.5420 BOND = 2.9254 ANGLE = 15.5411 DIHED = 17.4607 1-4 NB = 12.2583 1-4 EEL = 17.0609 VDWAALS = 2072.4130 EELEC = -16511.2014 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.1098 VIRIAL = 1767.2049 VOLUME = 45906.7870 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -71.57387 0.00000 35.78693 wrapping first mol.: -71.57387 0.00000 35.78693 NSTEP = 2042000 TIME(PS) = 6084.000 TEMP(K) = 297.25 PRESS = -431.9 Etot = -11689.2912 EKtot = 2679.3943 EPtot = -14368.6855 BOND = 3.2469 ANGLE = 15.1823 DIHED = 18.2481 1-4 NB = 13.0688 1-4 EEL = 17.6763 VDWAALS = 2066.3277 EELEC = -16502.4356 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.0174 VIRIAL = 1767.4548 VOLUME = 45833.3762 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -71.58579 0.00000 35.79289 wrapping first mol.: -71.58579 0.00000 35.79289 NSTEP = 2043000 TIME(PS) = 6086.000 TEMP(K) = 302.71 PRESS = 409.0 Etot = -11494.2742 EKtot = 2728.5618 EPtot = -14222.8359 BOND = 6.5881 ANGLE = 14.8752 DIHED = 18.1074 1-4 NB = 11.7722 1-4 EEL = 17.8602 VDWAALS = 2172.3732 EELEC = -16464.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.4052 VIRIAL = 960.5203 VOLUME = 45854.5649 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -71.55768 0.00000 35.77884 wrapping first mol.: -71.55768 0.00000 35.77884 NSTEP = 2044000 TIME(PS) = 6088.000 TEMP(K) = 303.56 PRESS = 232.7 Etot = -11601.3035 EKtot = 2736.2527 EPtot = -14337.5562 BOND = 7.0142 ANGLE = 17.0359 DIHED = 17.4404 1-4 NB = 10.7869 1-4 EEL = 16.9338 VDWAALS = 2176.4621 EELEC = -16583.2295 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.1595 VIRIAL = 1140.0270 VOLUME = 45800.9260 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -71.67516 0.00000 35.83758 wrapping first mol.: -71.67516 0.00000 35.83758 NSTEP = 2045000 TIME(PS) = 6090.000 TEMP(K) = 299.68 PRESS = 82.1 Etot = -11541.7541 EKtot = 2701.2961 EPtot = -14243.0502 BOND = 6.2043 ANGLE = 14.6514 DIHED = 17.0505 1-4 NB = 11.4212 1-4 EEL = 17.0387 VDWAALS = 2134.7160 EELEC = -16444.1323 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.3189 VIRIAL = 1257.7496 VOLUME = 46027.1816 Density = 0.9811 ------------------------------------------------------------------------------ wrapping first mol.: -71.75628 0.00000 35.87814 wrapping first mol.: -71.75628 0.00000 35.87814 NSTEP = 2046000 TIME(PS) = 6092.000 TEMP(K) = 299.96 PRESS = 351.3 Etot = -11553.9808 EKtot = 2703.8528 EPtot = -14257.8336 BOND = 3.7857 ANGLE = 10.3540 DIHED = 18.3247 1-4 NB = 11.2823 1-4 EEL = 18.1122 VDWAALS = 2192.4941 EELEC = -16512.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.5993 VIRIAL = 1013.2571 VOLUME = 46183.0981 Density = 0.9778 ------------------------------------------------------------------------------ wrapping first mol.: -71.72064 0.00000 35.86032 wrapping first mol.: -71.72064 0.00000 35.86032 NSTEP = 2047000 TIME(PS) = 6094.000 TEMP(K) = 295.11 PRESS = 206.4 Etot = -11572.9716 EKtot = 2660.1016 EPtot = -14233.0731 BOND = 2.6101 ANGLE = 22.4932 DIHED = 19.0348 1-4 NB = 11.9269 1-4 EEL = 16.9533 VDWAALS = 2160.9245 EELEC = -16467.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.1194 VIRIAL = 1117.6081 VOLUME = 46114.6131 Density = 0.9793 ------------------------------------------------------------------------------ wrapping first mol.: -71.66351 0.00000 35.83175 wrapping first mol.: -71.66351 0.00000 35.83175 NSTEP = 2048000 TIME(PS) = 6096.000 TEMP(K) = 290.93 PRESS = -37.8 Etot = -11684.4399 EKtot = 2622.4583 EPtot = -14306.8982 BOND = 4.0257 ANGLE = 17.2684 DIHED = 18.3556 1-4 NB = 10.1852 1-4 EEL = 17.5638 VDWAALS = 2155.7077 EELEC = -16530.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.1530 VIRIAL = 1346.7114 VOLUME = 46004.9941 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -71.60123 0.00000 35.80062 wrapping first mol.: -71.60123 0.00000 35.80062 NSTEP = 2049000 TIME(PS) = 6098.000 TEMP(K) = 299.21 PRESS = 361.3 Etot = -11526.8324 EKtot = 2697.0334 EPtot = -14223.8659 BOND = 4.9440 ANGLE = 18.9640 DIHED = 16.9975 1-4 NB = 16.1805 1-4 EEL = 17.4265 VDWAALS = 2202.1935 EELEC = -16500.5718 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1293.8817 VIRIAL = 935.8959 VOLUME = 45884.3427 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -71.59859 0.00000 35.79929 wrapping first mol.: -71.59859 0.00000 35.79929 NSTEP = 2050000 TIME(PS) = 6100.000 TEMP(K) = 302.86 PRESS = 192.2 Etot = -11589.7113 EKtot = 2729.9622 EPtot = -14319.6735 BOND = 4.5390 ANGLE = 14.4146 DIHED = 18.7078 1-4 NB = 12.7080 1-4 EEL = 17.3710 VDWAALS = 2183.3158 EELEC = -16570.7297 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.2661 VIRIAL = 1152.8421 VOLUME = 45879.6043 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -71.58511 0.00000 35.79255 wrapping first mol.: -71.58511 0.00000 35.79255 NSTEP = 2051000 TIME(PS) = 6102.000 TEMP(K) = 302.77 PRESS = 136.8 Etot = -11569.3468 EKtot = 2729.1616 EPtot = -14298.5085 BOND = 6.4415 ANGLE = 13.0688 DIHED = 17.2359 1-4 NB = 12.5151 1-4 EEL = 17.3394 VDWAALS = 2150.8340 EELEC = -16515.9430 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.8946 VIRIAL = 1226.4779 VOLUME = 45853.8070 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -71.56730 0.00000 35.78365 wrapping first mol.: -71.56730 0.00000 35.78365 NSTEP = 2052000 TIME(PS) = 6104.000 TEMP(K) = 300.98 PRESS = -114.0 Etot = -11598.5902 EKtot = 2712.9783 EPtot = -14311.5685 BOND = 7.5097 ANGLE = 21.4254 DIHED = 17.9476 1-4 NB = 9.9523 1-4 EEL = 16.5597 VDWAALS = 2115.5106 EELEC = -16500.4737 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.8167 VIRIAL = 1443.5969 VOLUME = 45820.1093 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -71.65792 0.00000 35.82896 wrapping first mol.: -71.65792 0.00000 35.82896 NSTEP = 2053000 TIME(PS) = 6106.000 TEMP(K) = 298.05 PRESS = -142.7 Etot = -11505.5873 EKtot = 2686.5884 EPtot = -14192.1757 BOND = 4.7113 ANGLE = 14.3130 DIHED = 17.8206 1-4 NB = 10.6630 1-4 EEL = 17.1458 VDWAALS = 2065.9715 EELEC = -16322.8009 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.5310 VIRIAL = 1511.2558 VOLUME = 45994.4549 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -71.62844 0.00000 35.81422 wrapping first mol.: -71.62844 0.00000 35.81422 NSTEP = 2054000 TIME(PS) = 6108.000 TEMP(K) = 299.65 PRESS = 262.1 Etot = -11578.4349 EKtot = 2700.9788 EPtot = -14279.4136 BOND = 3.7986 ANGLE = 13.6488 DIHED = 18.7685 1-4 NB = 11.9455 1-4 EEL = 15.7856 VDWAALS = 2176.0248 EELEC = -16519.3855 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.1630 VIRIAL = 1109.1814 VOLUME = 45936.8746 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -71.60187 0.00000 35.80094 wrapping first mol.: -71.60187 0.00000 35.80094 NSTEP = 2055000 TIME(PS) = 6110.000 TEMP(K) = 302.54 PRESS = -609.6 Etot = -11528.1635 EKtot = 2727.0493 EPtot = -14255.2129 BOND = 4.5948 ANGLE = 17.9068 DIHED = 20.1282 1-4 NB = 12.8318 1-4 EEL = 16.9415 VDWAALS = 1996.7766 EELEC = -16324.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.4857 VIRIAL = 1971.4291 VOLUME = 45887.5627 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -71.66125 0.00000 35.83063 wrapping first mol.: -71.66125 0.00000 35.83063 NSTEP = 2056000 TIME(PS) = 6112.000 TEMP(K) = 304.93 PRESS = -172.8 Etot = -11556.9449 EKtot = 2748.6064 EPtot = -14305.5513 BOND = 5.2554 ANGLE = 15.8556 DIHED = 18.6569 1-4 NB = 11.1171 1-4 EEL = 16.9250 VDWAALS = 2096.7835 EELEC = -16470.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.5243 VIRIAL = 1528.1360 VOLUME = 46000.9232 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: -71.61882 0.00000 35.80941 wrapping first mol.: -71.61882 0.00000 35.80941 NSTEP = 2057000 TIME(PS) = 6114.000 TEMP(K) = 297.10 PRESS = 384.5 Etot = -11444.3526 EKtot = 2678.0381 EPtot = -14122.3906 BOND = 5.8490 ANGLE = 12.1191 DIHED = 17.5020 1-4 NB = 10.1815 1-4 EEL = 17.4601 VDWAALS = 2139.7741 EELEC = -16325.2765 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1304.8388 VIRIAL = 923.6614 VOLUME = 45918.1090 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -71.65511 0.00000 35.82756 wrapping first mol.: -71.65511 0.00000 35.82756 NSTEP = 2058000 TIME(PS) = 6116.000 TEMP(K) = 292.37 PRESS = 273.1 Etot = -11603.7911 EKtot = 2635.3770 EPtot = -14239.1681 BOND = 9.6681 ANGLE = 16.7687 DIHED = 17.9796 1-4 NB = 11.4797 1-4 EEL = 16.6344 VDWAALS = 2169.0119 EELEC = -16480.7104 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.3018 VIRIAL = 1052.1581 VOLUME = 45988.1888 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: -71.65705 0.00000 35.82853 wrapping first mol.: -71.65705 0.00000 35.82853 NSTEP = 2059000 TIME(PS) = 6118.000 TEMP(K) = 305.94 PRESS = -242.6 Etot = -11591.4315 EKtot = 2757.6755 EPtot = -14349.1070 BOND = 7.9191 ANGLE = 13.8792 DIHED = 18.0835 1-4 NB = 8.7195 1-4 EEL = 16.8223 VDWAALS = 2091.7837 EELEC = -16506.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.3078 VIRIAL = 1621.1887 VOLUME = 45992.9804 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -71.81143 0.00000 35.90571 wrapping first mol.: -71.81143 0.00000 35.90571 NSTEP = 2060000 TIME(PS) = 6120.000 TEMP(K) = 301.43 PRESS = -141.8 Etot = -11507.7301 EKtot = 2717.0510 EPtot = -14224.7811 BOND = 2.4343 ANGLE = 16.8134 DIHED = 18.3752 1-4 NB = 12.2614 1-4 EEL = 15.8038 VDWAALS = 2073.9891 EELEC = -16364.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.7456 VIRIAL = 1467.4473 VOLUME = 46290.6731 Density = 0.9755 ------------------------------------------------------------------------------ wrapping first mol.: -71.76270 0.00000 35.88135 wrapping first mol.: -71.76270 0.00000 35.88135 NSTEP = 2061000 TIME(PS) = 6122.000 TEMP(K) = 301.33 PRESS = -462.1 Etot = -11584.3737 EKtot = 2716.1350 EPtot = -14300.5087 BOND = 3.7128 ANGLE = 12.0750 DIHED = 18.0896 1-4 NB = 13.3322 1-4 EEL = 16.6209 VDWAALS = 2054.8179 EELEC = -16419.1572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.9611 VIRIAL = 1785.8500 VOLUME = 46197.1536 Density = 0.9775 ------------------------------------------------------------------------------ wrapping first mol.: -71.78588 0.00000 35.89294 wrapping first mol.: -71.78588 0.00000 35.89294 NSTEP = 2062000 TIME(PS) = 6124.000 TEMP(K) = 295.97 PRESS = -344.3 Etot = -11612.3055 EKtot = 2667.8184 EPtot = -14280.1239 BOND = 2.4277 ANGLE = 11.8884 DIHED = 18.4833 1-4 NB = 14.6159 1-4 EEL = 16.6291 VDWAALS = 2087.4557 EELEC = -16431.6240 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.0026 VIRIAL = 1677.8007 VOLUME = 46241.7040 Density = 0.9766 ------------------------------------------------------------------------------ wrapping first mol.: -71.72088 0.00000 35.86044 wrapping first mol.: -71.72088 0.00000 35.86044 NSTEP = 2063000 TIME(PS) = 6126.000 TEMP(K) = 305.38 PRESS = -525.1 Etot = -11498.8489 EKtot = 2752.6641 EPtot = -14251.5129 BOND = 6.2309 ANGLE = 13.0270 DIHED = 18.0962 1-4 NB = 11.2542 1-4 EEL = 16.0917 VDWAALS = 2024.2351 EELEC = -16340.4479 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.9357 VIRIAL = 1900.7571 VOLUME = 46116.5772 Density = 0.9792 ------------------------------------------------------------------------------ wrapping first mol.: -71.52887 0.00000 35.76444 wrapping first mol.: -71.52887 0.00000 35.76444 NSTEP = 2064000 TIME(PS) = 6128.000 TEMP(K) = 292.00 PRESS = 145.4 Etot = -11570.2320 EKtot = 2632.0571 EPtot = -14202.2891 BOND = 2.3503 ANGLE = 15.8029 DIHED = 19.3442 1-4 NB = 14.1470 1-4 EEL = 16.2823 VDWAALS = 2125.5130 EELEC = -16395.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1299.8840 VIRIAL = 1156.2503 VOLUME = 45745.8154 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -71.57676 0.00000 35.78838 wrapping first mol.: -71.57676 0.00000 35.78838 NSTEP = 2065000 TIME(PS) = 6130.000 TEMP(K) = 300.99 PRESS = 63.8 Etot = -11574.8956 EKtot = 2713.1311 EPtot = -14288.0267 BOND = 6.5815 ANGLE = 15.6085 DIHED = 18.2809 1-4 NB = 11.2704 1-4 EEL = 15.4669 VDWAALS = 2124.8615 EELEC = -16480.0965 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.4749 VIRIAL = 1289.3129 VOLUME = 45837.9268 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -71.46626 0.00000 35.73313 wrapping first mol.: -71.46626 0.00000 35.73313 NSTEP = 2066000 TIME(PS) = 6132.000 TEMP(K) = 293.48 PRESS = -117.4 Etot = -11659.9640 EKtot = 2645.4155 EPtot = -14305.3795 BOND = 6.1115 ANGLE = 14.4604 DIHED = 17.0002 1-4 NB = 12.3667 1-4 EEL = 17.0938 VDWAALS = 2104.9926 EELEC = -16477.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1295.0690 VIRIAL = 1410.7076 VOLUME = 45626.3223 Density = 0.9897 ------------------------------------------------------------------------------ wrapping first mol.: -71.47629 0.00000 35.73814 wrapping first mol.: -71.47629 0.00000 35.73814 NSTEP = 2067000 TIME(PS) = 6134.000 TEMP(K) = 303.95 PRESS = 78.3 Etot = -11535.7559 EKtot = 2739.7803 EPtot = -14275.5362 BOND = 2.8917 ANGLE = 13.1414 DIHED = 17.7206 1-4 NB = 13.4663 1-4 EEL = 16.2204 VDWAALS = 2117.7520 EELEC = -16456.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.6577 VIRIAL = 1284.5023 VOLUME = 45645.1377 Density = 0.9893 ------------------------------------------------------------------------------ wrapping first mol.: -35.75649 0.00000 35.75649 wrapping first mol.: -35.75649 0.00000 35.75649 NSTEP = 2068000 TIME(PS) = 6136.000 TEMP(K) = 302.80 PRESS = 35.7 Etot = -11549.0441 EKtot = 2729.4434 EPtot = -14278.4874 BOND = 10.4413 ANGLE = 18.8618 DIHED = 18.8449 1-4 NB = 9.3913 1-4 EEL = 15.8137 VDWAALS = 2125.9812 EELEC = -16477.8217 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.6487 VIRIAL = 1315.4470 VOLUME = 45715.5608 Density = 0.9878 ------------------------------------------------------------------------------ wrapping first mol.: -35.74850 0.00000 35.74850 wrapping first mol.: -35.74850 0.00000 35.74850 NSTEP = 2069000 TIME(PS) = 6138.000 TEMP(K) = 296.21 PRESS = -310.6 Etot = -11648.9631 EKtot = 2669.9897 EPtot = -14318.9529 BOND = 4.6841 ANGLE = 14.0028 DIHED = 17.3741 1-4 NB = 10.3560 1-4 EEL = 16.5603 VDWAALS = 2063.4273 EELEC = -16445.3574 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.8486 VIRIAL = 1649.2124 VOLUME = 45685.6156 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.75999 0.00000 35.75999 wrapping first mol.: -35.75999 0.00000 35.75999 NSTEP = 2070000 TIME(PS) = 6140.000 TEMP(K) = 294.77 PRESS = -399.7 Etot = -11670.2144 EKtot = 2657.0720 EPtot = -14327.2864 BOND = 3.4996 ANGLE = 13.7113 DIHED = 18.0868 1-4 NB = 11.1814 1-4 EEL = 16.5127 VDWAALS = 2053.3871 EELEC = -16443.6652 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.3429 VIRIAL = 1713.9486 VOLUME = 45729.8767 Density = 0.9875 ------------------------------------------------------------------------------ wrapping first mol.: -35.73198 0.00000 35.73198 wrapping first mol.: -35.73198 0.00000 35.73198 NSTEP = 2071000 TIME(PS) = 6142.000 TEMP(K) = 303.19 PRESS = 117.1 Etot = -11547.2388 EKtot = 2732.9316 EPtot = -14280.1704 BOND = 4.9099 ANGLE = 14.8732 DIHED = 18.3702 1-4 NB = 12.1353 1-4 EEL = 18.0752 VDWAALS = 2136.1895 EELEC = -16484.7238 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.3586 VIRIAL = 1244.0519 VOLUME = 45621.4234 Density = 0.9898 ------------------------------------------------------------------------------ wrapping first mol.: -35.78392 0.00000 35.78392 wrapping first mol.: -35.78392 0.00000 35.78392 NSTEP = 2072000 TIME(PS) = 6144.000 TEMP(K) = 304.54 PRESS = -313.8 Etot = -11534.8119 EKtot = 2745.0754 EPtot = -14279.8874 BOND = 3.0969 ANGLE = 15.1958 DIHED = 17.5443 1-4 NB = 14.0969 1-4 EEL = 17.9101 VDWAALS = 2062.6024 EELEC = -16410.3338 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.4658 VIRIAL = 1681.8865 VOLUME = 45821.5468 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.80316 0.00000 35.80316 wrapping first mol.: -35.80316 0.00000 35.80316 NSTEP = 2073000 TIME(PS) = 6146.000 TEMP(K) = 299.61 PRESS = 243.3 Etot = -11571.6217 EKtot = 2700.6743 EPtot = -14272.2960 BOND = 5.9219 ANGLE = 17.4982 DIHED = 17.6915 1-4 NB = 11.5922 1-4 EEL = 16.5337 VDWAALS = 2178.9702 EELEC = -16520.5037 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.4798 VIRIAL = 1103.4274 VOLUME = 45894.3723 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -35.78112 0.00000 35.78112 wrapping first mol.: -35.78112 0.00000 35.78112 NSTEP = 2074000 TIME(PS) = 6148.000 TEMP(K) = 295.53 PRESS = 28.5 Etot = -11565.0504 EKtot = 2663.8582 EPtot = -14228.9086 BOND = 6.9668 ANGLE = 17.7285 DIHED = 18.9789 1-4 NB = 9.9258 1-4 EEL = 16.8419 VDWAALS = 2105.7968 EELEC = -16405.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.6608 VIRIAL = 1307.4468 VOLUME = 45810.1088 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -71.62924 0.00000 35.81462 wrapping first mol.: -71.62924 0.00000 35.81462 NSTEP = 2075000 TIME(PS) = 6150.000 TEMP(K) = 304.03 PRESS = 9.3 Etot = -11444.2907 EKtot = 2740.5295 EPtot = -14184.8202 BOND = 4.2648 ANGLE = 10.5481 DIHED = 18.3676 1-4 NB = 14.4207 1-4 EEL = 17.8430 VDWAALS = 2089.0566 EELEC = -16339.3210 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.0430 VIRIAL = 1352.8487 VOLUME = 45938.9338 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -71.64782 0.00000 35.82391 wrapping first mol.: -71.64782 0.00000 35.82391 NSTEP = 2076000 TIME(PS) = 6152.000 TEMP(K) = 307.29 PRESS = 134.6 Etot = -11451.7245 EKtot = 2769.9111 EPtot = -14221.6357 BOND = 3.4961 ANGLE = 12.1465 DIHED = 18.1579 1-4 NB = 12.1648 1-4 EEL = 16.9802 VDWAALS = 2122.3477 EELEC = -16406.9288 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.0555 VIRIAL = 1256.4371 VOLUME = 45974.4229 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -71.57413 0.00000 35.78706 wrapping first mol.: -71.57413 0.00000 35.78706 NSTEP = 2077000 TIME(PS) = 6154.000 TEMP(K) = 294.42 PRESS = 396.5 Etot = -11583.1367 EKtot = 2653.9170 EPtot = -14237.0537 BOND = 2.5191 ANGLE = 12.9200 DIHED = 18.3663 1-4 NB = 11.7937 1-4 EEL = 17.1173 VDWAALS = 2206.8621 EELEC = -16506.6323 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1294.0408 VIRIAL = 901.6770 VOLUME = 45832.1873 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -71.50490 0.00000 35.75245 wrapping first mol.: -71.50490 0.00000 35.75245 NSTEP = 2078000 TIME(PS) = 6156.000 TEMP(K) = 309.14 PRESS = 220.9 Etot = -11457.2883 EKtot = 2786.5603 EPtot = -14243.8486 BOND = 6.7225 ANGLE = 11.1531 DIHED = 16.8502 1-4 NB = 11.6635 1-4 EEL = 18.2299 VDWAALS = 2124.7852 EELEC = -16433.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1433.2058 VIRIAL = 1215.2895 VOLUME = 45699.6745 Density = 0.9881 ------------------------------------------------------------------------------ wrapping first mol.: -71.49904 0.00000 35.74952 wrapping first mol.: -71.49904 0.00000 35.74952 NSTEP = 2079000 TIME(PS) = 6158.000 TEMP(K) = 299.28 PRESS = 222.8 Etot = -11619.3500 EKtot = 2697.6875 EPtot = -14317.0375 BOND = 3.8009 ANGLE = 19.1561 DIHED = 18.8698 1-4 NB = 12.8179 1-4 EEL = 16.4481 VDWAALS = 2171.7854 EELEC = -16559.9157 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.9153 VIRIAL = 1099.1581 VOLUME = 45688.4476 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -71.48078 0.00000 35.74039 wrapping first mol.: -71.48078 0.00000 35.74039 NSTEP = 2080000 TIME(PS) = 6160.000 TEMP(K) = 289.78 PRESS = -165.1 Etot = -11699.3207 EKtot = 2612.0842 EPtot = -14311.4050 BOND = 3.3145 ANGLE = 15.4906 DIHED = 18.7616 1-4 NB = 11.9744 1-4 EEL = 17.1032 VDWAALS = 2118.9130 EELEC = -16496.9623 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1275.4410 VIRIAL = 1438.1975 VOLUME = 45654.2291 Density = 0.9891 ------------------------------------------------------------------------------ wrapping first mol.: -71.51669 0.00000 35.75834 wrapping first mol.: -71.51669 0.00000 35.75834 NSTEP = 2081000 TIME(PS) = 6162.000 TEMP(K) = 296.03 PRESS = -234.4 Etot = -11748.2497 EKtot = 2668.4143 EPtot = -14416.6640 BOND = 5.8351 ANGLE = 14.3290 DIHED = 19.5560 1-4 NB = 10.7255 1-4 EEL = 14.7325 VDWAALS = 2133.7865 EELEC = -16615.6286 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.0021 VIRIAL = 1541.4104 VOLUME = 45723.2141 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -35.80892 0.00000 35.80892 wrapping first mol.: -35.80892 0.00000 35.80892 NSTEP = 2082000 TIME(PS) = 6164.000 TEMP(K) = 292.84 PRESS = 130.1 Etot = -11596.3213 EKtot = 2639.6099 EPtot = -14235.9312 BOND = 7.5046 ANGLE = 14.7552 DIHED = 19.4118 1-4 NB = 10.2128 1-4 EEL = 15.1160 VDWAALS = 2135.2392 EELEC = -16438.1708 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.8624 VIRIAL = 1191.8826 VOLUME = 45916.7408 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.80733 0.00000 35.80733 wrapping first mol.: -35.80733 0.00000 35.80733 NSTEP = 2083000 TIME(PS) = 6166.000 TEMP(K) = 293.92 PRESS = 380.8 Etot = -11588.5002 EKtot = 2649.3213 EPtot = -14237.8215 BOND = 4.5423 ANGLE = 13.9445 DIHED = 17.6277 1-4 NB = 12.0552 1-4 EEL = 17.6880 VDWAALS = 2198.1844 EELEC = -16501.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1289.9004 VIRIAL = 912.4510 VOLUME = 45910.1332 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.76297 0.00000 35.76297 wrapping first mol.: -35.76297 0.00000 35.76297 NSTEP = 2084000 TIME(PS) = 6168.000 TEMP(K) = 304.67 PRESS = -298.5 Etot = -11515.6690 EKtot = 2746.2856 EPtot = -14261.9546 BOND = 2.9492 ANGLE = 18.4242 DIHED = 18.0133 1-4 NB = 13.1853 1-4 EEL = 17.5772 VDWAALS = 2047.6226 EELEC = -16379.7265 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.8657 VIRIAL = 1667.6215 VOLUME = 45741.0756 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: -35.77284 0.00000 35.77284 wrapping first mol.: -35.77284 0.00000 35.77284 NSTEP = 2085000 TIME(PS) = 6170.000 TEMP(K) = 297.09 PRESS = -66.1 Etot = -11638.8962 EKtot = 2677.9204 EPtot = -14316.8166 BOND = 5.3478 ANGLE = 19.6860 DIHED = 18.7451 1-4 NB = 12.2042 1-4 EEL = 16.7523 VDWAALS = 2114.2618 EELEC = -16503.8138 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.5493 VIRIAL = 1404.8986 VOLUME = 45778.5067 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.77822 0.00000 35.77822 wrapping first mol.: -35.77822 0.00000 35.77822 NSTEP = 2086000 TIME(PS) = 6172.000 TEMP(K) = 300.62 PRESS = 583.4 Etot = -11624.7242 EKtot = 2709.8015 EPtot = -14334.5257 BOND = 2.4058 ANGLE = 16.1807 DIHED = 18.4943 1-4 NB = 12.8707 1-4 EEL = 16.2074 VDWAALS = 2272.9629 EELEC = -16673.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.4685 VIRIAL = 769.5861 VOLUME = 45797.8218 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -35.82888 0.00000 35.82888 wrapping first mol.: -35.82888 0.00000 35.82888 NSTEP = 2087000 TIME(PS) = 6174.000 TEMP(K) = 298.35 PRESS = 372.5 Etot = -11615.1330 EKtot = 2689.2732 EPtot = -14304.4062 BOND = 6.2986 ANGLE = 13.1635 DIHED = 17.6180 1-4 NB = 11.3719 1-4 EEL = 17.3966 VDWAALS = 2205.7010 EELEC = -16575.9557 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1384.1560 VIRIAL = 1014.2426 VOLUME = 45993.0973 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.78851 0.00000 35.78851 wrapping first mol.: -35.78851 0.00000 35.78851 NSTEP = 2088000 TIME(PS) = 6176.000 TEMP(K) = 297.33 PRESS = -237.4 Etot = -11624.8857 EKtot = 2680.1167 EPtot = -14305.0024 BOND = 7.6741 ANGLE = 22.6285 DIHED = 17.5555 1-4 NB = 11.4555 1-4 EEL = 16.0161 VDWAALS = 2075.4733 EELEC = -16455.8054 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.4354 VIRIAL = 1581.3515 VOLUME = 45839.0494 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.81519 0.00000 35.81519 wrapping first mol.: -35.81519 0.00000 35.81519 NSTEP = 2089000 TIME(PS) = 6178.000 TEMP(K) = 301.47 PRESS = 126.7 Etot = -11484.4908 EKtot = 2717.3862 EPtot = -14201.8771 BOND = 3.0243 ANGLE = 19.0498 DIHED = 17.6905 1-4 NB = 13.3503 1-4 EEL = 18.2141 VDWAALS = 2111.7203 EELEC = -16384.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.3151 VIRIAL = 1209.6583 VOLUME = 45940.8655 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.79755 0.00000 35.79755 wrapping first mol.: -35.79755 0.00000 35.79755 NSTEP = 2090000 TIME(PS) = 6180.000 TEMP(K) = 305.20 PRESS = -380.5 Etot = -11526.6242 EKtot = 2751.0676 EPtot = -14277.6919 BOND = 3.4909 ANGLE = 19.8559 DIHED = 17.7333 1-4 NB = 12.8834 1-4 EEL = 18.4685 VDWAALS = 2047.3295 EELEC = -16397.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1386.4324 VIRIAL = 1763.2628 VOLUME = 45874.0651 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.77248 0.00000 35.77248 wrapping first mol.: -35.77248 0.00000 35.77248 NSTEP = 2091000 TIME(PS) = 6182.000 TEMP(K) = 296.99 PRESS = -222.0 Etot = -11554.9113 EKtot = 2677.0049 EPtot = -14231.9162 BOND = 3.9842 ANGLE = 19.5053 DIHED = 18.5440 1-4 NB = 16.0856 1-4 EEL = 18.1832 VDWAALS = 2072.3853 EELEC = -16380.6039 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.5084 VIRIAL = 1567.9280 VOLUME = 45777.4531 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.76797 0.00000 35.76797 wrapping first mol.: -35.76797 0.00000 35.76797 NSTEP = 2092000 TIME(PS) = 6184.000 TEMP(K) = 308.42 PRESS = -195.7 Etot = -11504.9574 EKtot = 2780.0398 EPtot = -14284.9972 BOND = 8.3850 ANGLE = 17.6226 DIHED = 17.7929 1-4 NB = 10.2941 1-4 EEL = 17.3934 VDWAALS = 2075.2982 EELEC = -16431.7834 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.3105 VIRIAL = 1558.7090 VOLUME = 45760.0627 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.76855 0.00000 35.76855 wrapping first mol.: -35.76855 0.00000 35.76855 NSTEP = 2093000 TIME(PS) = 6186.000 TEMP(K) = 298.13 PRESS = -89.3 Etot = -11606.0721 EKtot = 2687.3049 EPtot = -14293.3770 BOND = 5.7143 ANGLE = 18.7601 DIHED = 17.0270 1-4 NB = 12.5379 1-4 EEL = 17.0255 VDWAALS = 2121.0816 EELEC = -16485.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.6432 VIRIAL = 1412.8655 VOLUME = 45762.0802 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.78826 0.00000 35.78826 wrapping first mol.: -35.78826 0.00000 35.78826 NSTEP = 2094000 TIME(PS) = 6188.000 TEMP(K) = 297.79 PRESS = -43.6 Etot = -11660.5221 EKtot = 2684.2256 EPtot = -14344.7477 BOND = 7.0666 ANGLE = 15.6636 DIHED = 17.2468 1-4 NB = 10.4236 1-4 EEL = 16.7685 VDWAALS = 2127.5972 EELEC = -16539.5139 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.6577 VIRIAL = 1405.7934 VOLUME = 45837.6825 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.74719 0.00000 35.74719 wrapping first mol.: -35.74719 0.00000 35.74719 NSTEP = 2095000 TIME(PS) = 6190.000 TEMP(K) = 295.41 PRESS = -186.0 Etot = -11716.9039 EKtot = 2662.7942 EPtot = -14379.6981 BOND = 6.3060 ANGLE = 14.0975 DIHED = 17.5707 1-4 NB = 10.4322 1-4 EEL = 16.6093 VDWAALS = 2121.8052 EELEC = -16566.5191 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.3140 VIRIAL = 1492.7315 VOLUME = 45680.3273 Density = 0.9886 ------------------------------------------------------------------------------ wrapping first mol.: -35.71663 0.00000 35.71663 wrapping first mol.: -35.71663 0.00000 35.71663 NSTEP = 2096000 TIME(PS) = 6192.000 TEMP(K) = 301.66 PRESS = 224.2 Etot = -11648.0159 EKtot = 2719.1064 EPtot = -14367.1224 BOND = 2.1571 ANGLE = 17.4135 DIHED = 17.4390 1-4 NB = 13.0009 1-4 EEL = 17.1506 VDWAALS = 2190.1143 EELEC = -16624.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.8114 VIRIAL = 1115.2912 VOLUME = 45562.4699 Density = 0.9911 ------------------------------------------------------------------------------ wrapping first mol.: -35.75376 0.00000 35.75376 wrapping first mol.: -35.75376 0.00000 35.75376 NSTEP = 2097000 TIME(PS) = 6194.000 TEMP(K) = 296.30 PRESS = -88.5 Etot = -11660.3724 EKtot = 2670.8325 EPtot = -14331.2049 BOND = 6.3635 ANGLE = 14.2585 DIHED = 17.6203 1-4 NB = 11.0992 1-4 EEL = 17.4905 VDWAALS = 2117.4274 EELEC = -16515.4643 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.6639 VIRIAL = 1422.0182 VOLUME = 45705.3373 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: -35.77391 0.00000 35.77391 wrapping first mol.: -35.77391 0.00000 35.77391 NSTEP = 2098000 TIME(PS) = 6196.000 TEMP(K) = 293.99 PRESS = -278.4 Etot = -11580.2575 EKtot = 2649.9817 EPtot = -14230.2391 BOND = 4.9976 ANGLE = 12.1449 DIHED = 18.7427 1-4 NB = 10.0612 1-4 EEL = 15.6398 VDWAALS = 2048.2536 EELEC = -16340.0790 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.9928 VIRIAL = 1579.1760 VOLUME = 45783.0500 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -35.76766 0.00000 35.76766 wrapping first mol.: -35.76766 0.00000 35.76766 NSTEP = 2099000 TIME(PS) = 6198.000 TEMP(K) = 295.50 PRESS = -43.7 Etot = -11672.3917 EKtot = 2663.6345 EPtot = -14336.0262 BOND = 6.4550 ANGLE = 17.0777 DIHED = 17.7743 1-4 NB = 10.1725 1-4 EEL = 16.3475 VDWAALS = 2140.9730 EELEC = -16544.8262 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.0778 VIRIAL = 1390.2762 VOLUME = 45758.5532 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.74473 0.00000 35.74473 wrapping first mol.: -35.74473 0.00000 35.74473 NSTEP = 2100000 TIME(PS) = 6200.000 TEMP(K) = 296.66 PRESS = -137.1 Etot = -11698.1163 EKtot = 2674.0581 EPtot = -14372.1744 BOND = 2.7888 ANGLE = 15.0347 DIHED = 17.9842 1-4 NB = 11.2882 1-4 EEL = 16.0479 VDWAALS = 2124.6987 EELEC = -16560.0169 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.5543 VIRIAL = 1458.7755 VOLUME = 45670.8291 Density = 0.9888 ------------------------------------------------------------------------------ wrapping first mol.: -35.76071 0.00000 35.76071 wrapping first mol.: -35.76071 0.00000 35.76071 NSTEP = 2101000 TIME(PS) = 6202.000 TEMP(K) = 297.93 PRESS = -59.2 Etot = -11614.9454 EKtot = 2685.5210 EPtot = -14300.4664 BOND = 2.1337 ANGLE = 12.3690 DIHED = 17.7250 1-4 NB = 12.3051 1-4 EEL = 16.4134 VDWAALS = 2130.8383 EELEC = -16492.2508 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.8828 VIRIAL = 1362.3338 VOLUME = 45731.9350 Density = 0.9874 ------------------------------------------------------------------------------ wrapping first mol.: -35.75371 0.00000 35.75371 wrapping first mol.: -35.75371 0.00000 35.75371 NSTEP = 2102000 TIME(PS) = 6204.000 TEMP(K) = 300.97 PRESS = -472.2 Etot = -11617.7990 EKtot = 2712.8960 EPtot = -14330.6950 BOND = 5.2855 ANGLE = 13.9504 DIHED = 17.7502 1-4 NB = 10.5457 1-4 EEL = 16.3649 VDWAALS = 2046.8290 EELEC = -16441.4207 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.8780 VIRIAL = 1813.8847 VOLUME = 45705.9423 Density = 0.9880 ------------------------------------------------------------------------------ wrapping first mol.: -35.79315 0.00000 35.79315 wrapping first mol.: -35.79315 0.00000 35.79315 NSTEP = 2103000 TIME(PS) = 6206.000 TEMP(K) = 302.68 PRESS = 6.4 Etot = -11549.4434 EKtot = 2728.3477 EPtot = -14277.7910 BOND = 3.3980 ANGLE = 18.2140 DIHED = 17.4852 1-4 NB = 12.5831 1-4 EEL = 15.8819 VDWAALS = 2119.5586 EELEC = -16464.9118 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.2754 VIRIAL = 1342.9003 VOLUME = 45856.3827 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -35.78706 0.00000 35.78706 wrapping first mol.: -35.78706 0.00000 35.78706 NSTEP = 2104000 TIME(PS) = 6208.000 TEMP(K) = 306.06 PRESS = 185.7 Etot = -11486.2904 EKtot = 2758.7651 EPtot = -14245.0555 BOND = 6.9152 ANGLE = 15.2817 DIHED = 17.6122 1-4 NB = 10.3870 1-4 EEL = 16.0325 VDWAALS = 2143.9264 EELEC = -16455.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.1874 VIRIAL = 1206.4661 VOLUME = 45832.6050 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.73774 0.00000 35.73774 wrapping first mol.: -35.73774 0.00000 35.73774 NSTEP = 2105000 TIME(PS) = 6210.000 TEMP(K) = 298.86 PRESS = 140.0 Etot = -11532.2834 EKtot = 2693.9041 EPtot = -14226.1874 BOND = 2.2883 ANGLE = 12.5559 DIHED = 19.0166 1-4 NB = 13.8694 1-4 EEL = 17.6838 VDWAALS = 2119.0338 EELEC = -16410.6352 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.0083 VIRIAL = 1181.0825 VOLUME = 45643.4724 Density = 0.9894 ------------------------------------------------------------------------------ wrapping first mol.: -35.77606 0.00000 35.77606 wrapping first mol.: -35.77606 0.00000 35.77606 NSTEP = 2106000 TIME(PS) = 6212.000 TEMP(K) = 295.97 PRESS = -288.9 Etot = -11652.4382 EKtot = 2667.8684 EPtot = -14320.3066 BOND = 4.0295 ANGLE = 14.0786 DIHED = 17.7598 1-4 NB = 12.8786 1-4 EEL = 16.0904 VDWAALS = 2086.3765 EELEC = -16471.5200 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1291.5443 VIRIAL = 1577.2147 VOLUME = 45791.3343 Density = 0.9862 ------------------------------------------------------------------------------ wrapping first mol.: -35.75230 0.00000 35.75230 wrapping first mol.: -35.75230 0.00000 35.75230 NSTEP = 2107000 TIME(PS) = 6214.000 TEMP(K) = 297.47 PRESS = -214.4 Etot = -11741.2479 EKtot = 2681.3608 EPtot = -14422.6087 BOND = 6.2575 ANGLE = 15.4452 DIHED = 18.4158 1-4 NB = 11.5280 1-4 EEL = 16.7023 VDWAALS = 2123.3576 EELEC = -16614.3151 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.7880 VIRIAL = 1573.3027 VOLUME = 45699.9792 Density = 0.9881 ------------------------------------------------------------------------------ wrapping first mol.: -35.79178 0.00000 35.79178 wrapping first mol.: -35.79178 0.00000 35.79178 NSTEP = 2108000 TIME(PS) = 6216.000 TEMP(K) = 309.06 PRESS = 275.2 Etot = -11519.0737 EKtot = 2785.8391 EPtot = -14304.9128 BOND = 5.7808 ANGLE = 11.3215 DIHED = 17.0652 1-4 NB = 11.8052 1-4 EEL = 17.1238 VDWAALS = 2166.1159 EELEC = -16534.1252 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.7288 VIRIAL = 1082.3109 VOLUME = 45850.5476 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -35.77344 0.00000 35.77344 wrapping first mol.: -35.77344 0.00000 35.77344 NSTEP = 2109000 TIME(PS) = 6218.000 TEMP(K) = 298.61 PRESS = -137.4 Etot = -11663.7239 EKtot = 2691.6094 EPtot = -14355.3333 BOND = 4.5235 ANGLE = 12.4655 DIHED = 18.6948 1-4 NB = 13.5329 1-4 EEL = 15.1690 VDWAALS = 2115.2209 EELEC = -16534.9400 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.1160 VIRIAL = 1476.9527 VOLUME = 45780.9479 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.80920 0.00000 35.80920 wrapping first mol.: -35.80920 0.00000 35.80920 NSTEP = 2110000 TIME(PS) = 6220.000 TEMP(K) = 296.07 PRESS = 588.1 Etot = -11651.6520 EKtot = 2668.7471 EPtot = -14320.3990 BOND = 6.1970 ANGLE = 14.1678 DIHED = 18.9074 1-4 NB = 10.3743 1-4 EEL = 17.4132 VDWAALS = 2245.7161 EELEC = -16633.1748 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.6585 VIRIAL = 779.6395 VOLUME = 45916.9069 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.84675 0.00000 35.84675 wrapping first mol.: -35.84675 0.00000 35.84675 NSTEP = 2111000 TIME(PS) = 6222.000 TEMP(K) = 297.75 PRESS = -242.6 Etot = -11595.3503 EKtot = 2683.9084 EPtot = -14279.2587 BOND = 7.1550 ANGLE = 14.5031 DIHED = 17.7622 1-4 NB = 10.8694 1-4 EEL = 16.8604 VDWAALS = 2074.7932 EELEC = -16421.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.9560 VIRIAL = 1554.2123 VOLUME = 46063.1891 Density = 0.9803 ------------------------------------------------------------------------------ wrapping first mol.: -35.81333 0.00000 35.81333 wrapping first mol.: -35.81333 0.00000 35.81333 NSTEP = 2112000 TIME(PS) = 6224.000 TEMP(K) = 298.08 PRESS = -677.6 Etot = -11570.9120 EKtot = 2686.8323 EPtot = -14257.7443 BOND = 3.8229 ANGLE = 15.8234 DIHED = 18.3614 1-4 NB = 12.5817 1-4 EEL = 17.6699 VDWAALS = 1984.9410 EELEC = -16310.9445 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.9869 VIRIAL = 2000.9996 VOLUME = 45935.3592 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -35.83159 0.00000 35.83159 wrapping first mol.: -35.83159 0.00000 35.83159 NSTEP = 2113000 TIME(PS) = 6226.000 TEMP(K) = 297.22 PRESS = -133.6 Etot = -11598.7585 EKtot = 2679.0986 EPtot = -14277.8571 BOND = 6.0658 ANGLE = 13.8360 DIHED = 17.4052 1-4 NB = 11.4283 1-4 EEL = 17.3556 VDWAALS = 2116.6845 EELEC = -16460.6327 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.5193 VIRIAL = 1462.1958 VOLUME = 46004.5594 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.81561 0.00000 35.81561 wrapping first mol.: -35.81561 0.00000 35.81561 NSTEP = 2114000 TIME(PS) = 6228.000 TEMP(K) = 304.61 PRESS = -308.6 Etot = -11547.8773 EKtot = 2745.7310 EPtot = -14293.6083 BOND = 6.9017 ANGLE = 15.7241 DIHED = 18.6655 1-4 NB = 11.3856 1-4 EEL = 17.1400 VDWAALS = 2075.8543 EELEC = -16439.2795 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.5780 VIRIAL = 1655.7451 VOLUME = 45943.3769 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -35.76838 0.00000 35.76838 wrapping first mol.: -35.76838 0.00000 35.76838 NSTEP = 2115000 TIME(PS) = 6230.000 TEMP(K) = 296.13 PRESS = -144.6 Etot = -11691.4904 EKtot = 2669.2598 EPtot = -14360.7502 BOND = 5.6783 ANGLE = 13.2846 DIHED = 17.6302 1-4 NB = 12.0996 1-4 EEL = 18.0051 VDWAALS = 2126.5710 EELEC = -16554.0189 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.0814 VIRIAL = 1492.9516 VOLUME = 45761.5512 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.80887 0.00000 35.80887 wrapping first mol.: -35.80887 0.00000 35.80887 NSTEP = 2116000 TIME(PS) = 6232.000 TEMP(K) = 291.42 PRESS = 10.9 Etot = -11727.8785 EKtot = 2626.8066 EPtot = -14354.6852 BOND = 4.0670 ANGLE = 20.4042 DIHED = 18.1200 1-4 NB = 11.5533 1-4 EEL = 17.7977 VDWAALS = 2181.5261 EELEC = -16608.1535 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1299.5844 VIRIAL = 1288.7389 VOLUME = 45916.7884 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.76638 0.00000 35.76638 wrapping first mol.: -35.76638 0.00000 35.76638 NSTEP = 2117000 TIME(PS) = 6234.000 TEMP(K) = 298.67 PRESS = -18.8 Etot = -11612.1107 EKtot = 2692.1387 EPtot = -14304.2494 BOND = 5.5603 ANGLE = 13.0494 DIHED = 18.5319 1-4 NB = 15.2546 1-4 EEL = 18.0380 VDWAALS = 2133.1805 EELEC = -16507.8642 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.9932 VIRIAL = 1373.6060 VOLUME = 45753.5958 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: -35.76742 0.00000 35.76742 wrapping first mol.: -35.76742 0.00000 35.76742 NSTEP = 2118000 TIME(PS) = 6236.000 TEMP(K) = 299.93 PRESS = -135.9 Etot = -11699.3659 EKtot = 2703.5249 EPtot = -14402.8908 BOND = 3.8809 ANGLE = 14.4266 DIHED = 16.5450 1-4 NB = 14.6647 1-4 EEL = 18.3031 VDWAALS = 2148.1605 EELEC = -16618.8716 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.0359 VIRIAL = 1491.2537 VOLUME = 45757.8504 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -35.72534 0.00000 35.72534 wrapping first mol.: -35.72534 0.00000 35.72534 NSTEP = 2119000 TIME(PS) = 6238.000 TEMP(K) = 296.55 PRESS = 413.2 Etot = -11576.0420 EKtot = 2673.0339 EPtot = -14249.0759 BOND = 3.1303 ANGLE = 14.2937 DIHED = 18.2995 1-4 NB = 13.2317 1-4 EEL = 15.5435 VDWAALS = 2183.7232 EELEC = -16497.2979 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1309.3226 VIRIAL = 902.5249 VOLUME = 45595.4082 Density = 0.9904 ------------------------------------------------------------------------------ wrapping first mol.: -35.76620 0.00000 35.76620 wrapping first mol.: -35.76620 0.00000 35.76620 NSTEP = 2120000 TIME(PS) = 6240.000 TEMP(K) = 299.85 PRESS = -300.0 Etot = -11615.3166 EKtot = 2702.7964 EPtot = -14318.1130 BOND = 2.2301 ANGLE = 14.5716 DIHED = 17.8744 1-4 NB = 11.5717 1-4 EEL = 15.1797 VDWAALS = 2068.9711 EELEC = -16448.5117 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.3379 VIRIAL = 1629.7356 VOLUME = 45753.4754 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: -35.74993 0.00000 35.74993 wrapping first mol.: -35.74993 0.00000 35.74993 NSTEP = 2121000 TIME(PS) = 6242.000 TEMP(K) = 301.30 PRESS = -50.5 Etot = -11611.8511 EKtot = 2715.8467 EPtot = -14327.6978 BOND = 6.9435 ANGLE = 14.8317 DIHED = 17.4584 1-4 NB = 9.3489 1-4 EEL = 16.3662 VDWAALS = 2113.3709 EELEC = -16506.0174 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.8789 VIRIAL = 1407.7262 VOLUME = 45690.5568 Density = 0.9883 ------------------------------------------------------------------------------ wrapping first mol.: -35.78624 0.00000 35.78624 wrapping first mol.: -35.78624 0.00000 35.78624 NSTEP = 2122000 TIME(PS) = 6244.000 TEMP(K) = 305.38 PRESS = 306.3 Etot = -11516.8870 EKtot = 2752.6677 EPtot = -14269.5547 BOND = 3.1503 ANGLE = 15.6464 DIHED = 18.1834 1-4 NB = 11.8930 1-4 EEL = 16.5913 VDWAALS = 2151.6558 EELEC = -16486.6750 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.9368 VIRIAL = 1075.8351 VOLUME = 45829.2158 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -35.82047 0.00000 35.82047 wrapping first mol.: -35.82047 0.00000 35.82047 NSTEP = 2123000 TIME(PS) = 6246.000 TEMP(K) = 293.78 PRESS = 622.6 Etot = -11586.1408 EKtot = 2648.0730 EPtot = -14234.2138 BOND = 6.6708 ANGLE = 17.2924 DIHED = 18.1565 1-4 NB = 11.4330 1-4 EEL = 15.9389 VDWAALS = 2235.6542 EELEC = -16539.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.8111 VIRIAL = 696.0255 VOLUME = 45960.1881 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -35.83013 0.00000 35.83013 wrapping first mol.: -35.83013 0.00000 35.83013 NSTEP = 2124000 TIME(PS) = 6248.000 TEMP(K) = 305.33 PRESS = -38.3 Etot = -11507.4119 EKtot = 2752.2056 EPtot = -14259.6174 BOND = 6.1579 ANGLE = 13.8349 DIHED = 16.6486 1-4 NB = 10.5727 1-4 EEL = 16.6876 VDWAALS = 2110.5007 EELEC = -16434.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1395.7827 VIRIAL = 1433.8485 VOLUME = 45998.7408 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: -35.84331 0.00000 35.84331 wrapping first mol.: -35.84331 0.00000 35.84331 NSTEP = 2125000 TIME(PS) = 6250.000 TEMP(K) = 296.05 PRESS = 129.8 Etot = -11660.5661 EKtot = 2668.5999 EPtot = -14329.1659 BOND = 6.8706 ANGLE = 14.8007 DIHED = 17.3436 1-4 NB = 9.4930 1-4 EEL = 15.9963 VDWAALS = 2199.3628 EELEC = -16593.0330 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.0821 VIRIAL = 1176.0450 VOLUME = 46049.1555 Density = 0.9806 ------------------------------------------------------------------------------ wrapping first mol.: -35.83357 0.00000 35.83357 wrapping first mol.: -35.83357 0.00000 35.83357 NSTEP = 2126000 TIME(PS) = 6252.000 TEMP(K) = 302.83 PRESS = 318.3 Etot = -11561.7225 EKtot = 2729.6775 EPtot = -14291.4000 BOND = 4.2095 ANGLE = 13.4724 DIHED = 18.2502 1-4 NB = 10.7048 1-4 EEL = 15.3404 VDWAALS = 2195.8705 EELEC = -16549.2479 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.3514 VIRIAL = 1024.1401 VOLUME = 46011.2427 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.81143 0.00000 35.81143 wrapping first mol.: -35.81143 0.00000 35.81143 NSTEP = 2127000 TIME(PS) = 6254.000 TEMP(K) = 300.10 PRESS = 54.9 Etot = -11533.2700 EKtot = 2705.0496 EPtot = -14238.3195 BOND = 5.8689 ANGLE = 13.6986 DIHED = 17.8952 1-4 NB = 12.4290 1-4 EEL = 16.1301 VDWAALS = 2115.7520 EELEC = -16420.0933 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.7839 VIRIAL = 1294.3198 VOLUME = 45926.5442 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.78822 0.00000 35.78822 wrapping first mol.: -35.78822 0.00000 35.78822 NSTEP = 2128000 TIME(PS) = 6256.000 TEMP(K) = 296.95 PRESS = -137.3 Etot = -11621.3184 EKtot = 2676.6938 EPtot = -14298.0122 BOND = 4.5046 ANGLE = 11.8715 DIHED = 18.6490 1-4 NB = 11.1100 1-4 EEL = 17.8647 VDWAALS = 2100.6066 EELEC = -16462.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1294.1151 VIRIAL = 1430.0128 VOLUME = 45837.7125 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.76337 0.00000 35.76337 wrapping first mol.: -35.76337 0.00000 35.76337 NSTEP = 2129000 TIME(PS) = 6258.000 TEMP(K) = 307.30 PRESS = 275.0 Etot = -11537.6390 EKtot = 2769.9358 EPtot = -14307.5748 BOND = 3.8794 ANGLE = 11.8896 DIHED = 19.2667 1-4 NB = 11.2295 1-4 EEL = 16.6869 VDWAALS = 2167.2407 EELEC = -16537.7677 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.1495 VIRIAL = 1113.5481 VOLUME = 45741.4453 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: -35.77967 0.00000 35.77967 wrapping first mol.: -35.77967 0.00000 35.77967 NSTEP = 2130000 TIME(PS) = 6260.000 TEMP(K) = 305.73 PRESS = 13.2 Etot = -11559.5401 EKtot = 2755.8074 EPtot = -14315.3475 BOND = 5.1822 ANGLE = 18.0152 DIHED = 18.5708 1-4 NB = 11.4683 1-4 EEL = 16.0754 VDWAALS = 2147.7669 EELEC = -16532.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.9619 VIRIAL = 1351.9262 VOLUME = 45804.5799 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.78746 0.00000 35.78746 wrapping first mol.: -35.78746 0.00000 35.78746 NSTEP = 2131000 TIME(PS) = 6262.000 TEMP(K) = 300.21 PRESS = 376.9 Etot = -11552.0096 EKtot = 2706.1050 EPtot = -14258.1145 BOND = 4.1857 ANGLE = 20.8340 DIHED = 18.1751 1-4 NB = 11.4860 1-4 EEL = 16.8066 VDWAALS = 2180.0516 EELEC = -16509.6535 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.1682 VIRIAL = 991.2146 VOLUME = 45833.7314 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.85537 0.00000 35.85537 wrapping first mol.: -35.85537 0.00000 35.85537 NSTEP = 2132000 TIME(PS) = 6264.000 TEMP(K) = 302.16 PRESS = 138.4 Etot = -11587.5660 EKtot = 2723.6006 EPtot = -14311.1666 BOND = 8.5381 ANGLE = 14.7284 DIHED = 17.9241 1-4 NB = 10.8509 1-4 EEL = 17.7341 VDWAALS = 2174.2485 EELEC = -16555.1907 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.7229 VIRIAL = 1232.9565 VOLUME = 46095.6449 Density = 0.9797 ------------------------------------------------------------------------------ wrapping first mol.: -35.80967 0.00000 35.80967 wrapping first mol.: -35.80967 0.00000 35.80967 NSTEP = 2133000 TIME(PS) = 6266.000 TEMP(K) = 291.43 PRESS = -565.6 Etot = -11703.8013 EKtot = 2626.8948 EPtot = -14330.6960 BOND = 10.1583 ANGLE = 11.8645 DIHED = 17.6390 1-4 NB = 10.6470 1-4 EEL = 16.7621 VDWAALS = 2034.7008 EELEC = -16432.4678 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1317.1807 VIRIAL = 1877.9590 VOLUME = 45921.0481 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -35.75566 0.00000 35.75566 wrapping first mol.: -35.75566 0.00000 35.75566 NSTEP = 2134000 TIME(PS) = 6268.000 TEMP(K) = 296.97 PRESS = -150.8 Etot = -11580.9169 EKtot = 2676.8743 EPtot = -14257.7912 BOND = 6.1972 ANGLE = 11.7853 DIHED = 18.2589 1-4 NB = 11.3980 1-4 EEL = 17.8619 VDWAALS = 2064.2228 EELEC = -16387.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.0299 VIRIAL = 1487.8756 VOLUME = 45712.7628 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: -35.74083 0.00000 35.74083 wrapping first mol.: -35.74083 0.00000 35.74083 NSTEP = 2135000 TIME(PS) = 6270.000 TEMP(K) = 294.36 PRESS = 96.4 Etot = -11578.8117 EKtot = 2653.3418 EPtot = -14232.1535 BOND = 6.2922 ANGLE = 16.4879 DIHED = 17.0506 1-4 NB = 9.6335 1-4 EEL = 17.4150 VDWAALS = 2104.3456 EELEC = -16403.3783 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.1232 VIRIAL = 1237.1405 VOLUME = 45655.3799 Density = 0.9891 ------------------------------------------------------------------------------ wrapping first mol.: -35.79954 0.00000 35.79954 wrapping first mol.: -35.79954 0.00000 35.79954 NSTEP = 2136000 TIME(PS) = 6272.000 TEMP(K) = 301.94 PRESS = -72.8 Etot = -11636.5316 EKtot = 2721.6492 EPtot = -14358.1808 BOND = 6.7206 ANGLE = 10.1988 DIHED = 17.2088 1-4 NB = 10.7270 1-4 EEL = 18.2278 VDWAALS = 2149.5868 EELEC = -16570.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.6637 VIRIAL = 1384.7702 VOLUME = 45881.0808 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.82279 0.00000 35.82279 wrapping first mol.: -35.82279 0.00000 35.82279 NSTEP = 2137000 TIME(PS) = 6274.000 TEMP(K) = 300.92 PRESS = -453.5 Etot = -11564.0503 EKtot = 2712.4878 EPtot = -14276.5381 BOND = 5.1289 ANGLE = 15.3027 DIHED = 17.5338 1-4 NB = 13.8083 1-4 EEL = 18.9908 VDWAALS = 2059.8879 EELEC = -16407.1906 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.4208 VIRIAL = 1807.5167 VOLUME = 45971.3135 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -35.81125 0.00000 35.81125 wrapping first mol.: -35.81125 0.00000 35.81125 NSTEP = 2138000 TIME(PS) = 6276.000 TEMP(K) = 296.27 PRESS = 222.3 Etot = -11570.3930 EKtot = 2670.5359 EPtot = -14240.9289 BOND = 8.3794 ANGLE = 13.5675 DIHED = 17.5219 1-4 NB = 9.9295 1-4 EEL = 16.4163 VDWAALS = 2144.3765 EELEC = -16451.1199 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.0790 VIRIAL = 1115.6047 VOLUME = 45925.5452 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.80811 0.00000 35.80811 wrapping first mol.: -35.80811 0.00000 35.80811 NSTEP = 2139000 TIME(PS) = 6278.000 TEMP(K) = 293.68 PRESS = -50.8 Etot = -11765.5751 EKtot = 2647.2036 EPtot = -14412.7787 BOND = 5.7755 ANGLE = 13.6279 DIHED = 17.5459 1-4 NB = 13.3096 1-4 EEL = 18.7232 VDWAALS = 2193.7505 EELEC = -16675.5114 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1306.7289 VIRIAL = 1357.0999 VOLUME = 45914.0057 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.79758 0.00000 35.79758 wrapping first mol.: -35.79758 0.00000 35.79758 NSTEP = 2140000 TIME(PS) = 6280.000 TEMP(K) = 300.73 PRESS = -351.8 Etot = -11556.6651 EKtot = 2710.7693 EPtot = -14267.4344 BOND = 4.7978 ANGLE = 23.5806 DIHED = 17.9820 1-4 NB = 10.3247 1-4 EEL = 17.6859 VDWAALS = 2051.3844 EELEC = -16393.1898 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.5521 VIRIAL = 1712.0245 VOLUME = 45874.1260 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -35.76817 0.00000 35.76817 wrapping first mol.: -35.76817 0.00000 35.76817 NSTEP = 2141000 TIME(PS) = 6282.000 TEMP(K) = 302.59 PRESS = 241.4 Etot = -11572.8011 EKtot = 2727.4907 EPtot = -14300.2918 BOND = 4.5812 ANGLE = 12.4217 DIHED = 17.5727 1-4 NB = 11.6297 1-4 EEL = 15.8114 VDWAALS = 2183.0177 EELEC = -16545.3262 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.1590 VIRIAL = 1122.6869 VOLUME = 45759.9352 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -35.78423 0.00000 35.78423 wrapping first mol.: -35.78423 0.00000 35.78423 NSTEP = 2142000 TIME(PS) = 6284.000 TEMP(K) = 305.78 PRESS = -351.7 Etot = -11545.6656 EKtot = 2756.2573 EPtot = -14301.9229 BOND = 3.2432 ANGLE = 14.2109 DIHED = 17.9410 1-4 NB = 13.5996 1-4 EEL = 16.5410 VDWAALS = 2067.9786 EELEC = -16435.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.8522 VIRIAL = 1710.7744 VOLUME = 45822.8432 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.79352 0.00000 35.79352 wrapping first mol.: -35.79352 0.00000 35.79352 NSTEP = 2143000 TIME(PS) = 6286.000 TEMP(K) = 300.05 PRESS = 150.7 Etot = -11617.3828 EKtot = 2704.5869 EPtot = -14321.9697 BOND = 4.8466 ANGLE = 10.8604 DIHED = 17.9019 1-4 NB = 11.4117 1-4 EEL = 16.1690 VDWAALS = 2180.7904 EELEC = -16563.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.0022 VIRIAL = 1181.7992 VOLUME = 45857.4810 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.80346 0.00000 35.80346 wrapping first mol.: -35.80346 0.00000 35.80346 NSTEP = 2144000 TIME(PS) = 6288.000 TEMP(K) = 304.99 PRESS = -89.9 Etot = -11561.2663 EKtot = 2749.1687 EPtot = -14310.4350 BOND = 4.4933 ANGLE = 10.8550 DIHED = 18.0910 1-4 NB = 16.0667 1-4 EEL = 15.8075 VDWAALS = 2101.7686 EELEC = -16477.5171 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.3188 VIRIAL = 1443.4111 VOLUME = 45896.2066 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -35.82626 0.00000 35.82626 wrapping first mol.: -35.82626 0.00000 35.82626 NSTEP = 2145000 TIME(PS) = 6290.000 TEMP(K) = 306.39 PRESS = 293.5 Etot = -11495.7896 EKtot = 2761.7776 EPtot = -14257.5672 BOND = 7.3728 ANGLE = 13.0242 DIHED = 18.7477 1-4 NB = 11.8413 1-4 EEL = 16.5204 VDWAALS = 2165.8807 EELEC = -16490.9543 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.1906 VIRIAL = 1084.8082 VOLUME = 45983.1500 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -35.78025 0.00000 35.78025 wrapping first mol.: -35.78025 0.00000 35.78025 NSTEP = 2146000 TIME(PS) = 6292.000 TEMP(K) = 307.17 PRESS = 234.4 Etot = -11530.6595 EKtot = 2768.8215 EPtot = -14299.4810 BOND = 7.9673 ANGLE = 9.2036 DIHED = 17.8856 1-4 NB = 10.8416 1-4 EEL = 16.8256 VDWAALS = 2158.9715 EELEC = -16521.1763 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1407.6666 VIRIAL = 1175.8290 VOLUME = 45806.3576 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.77975 0.00000 35.77975 wrapping first mol.: -35.77975 0.00000 35.77975 NSTEP = 2147000 TIME(PS) = 6294.000 TEMP(K) = 295.97 PRESS = -130.7 Etot = -11570.6702 EKtot = 2667.8540 EPtot = -14238.5242 BOND = 6.0014 ANGLE = 12.6534 DIHED = 18.6285 1-4 NB = 10.1912 1-4 EEL = 15.6902 VDWAALS = 2063.4426 EELEC = -16365.1316 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.3515 VIRIAL = 1452.6197 VOLUME = 45805.1640 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -35.81499 0.00000 35.81499 wrapping first mol.: -35.81499 0.00000 35.81499 NSTEP = 2148000 TIME(PS) = 6296.000 TEMP(K) = 303.14 PRESS = -307.9 Etot = -11557.7335 EKtot = 2732.4380 EPtot = -14290.1715 BOND = 8.5915 ANGLE = 12.1367 DIHED = 18.1105 1-4 NB = 10.0352 1-4 EEL = 16.5789 VDWAALS = 2079.1344 EELEC = -16434.7587 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.8842 VIRIAL = 1659.3405 VOLUME = 45940.9920 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.83890 0.00000 35.83890 wrapping first mol.: -35.83890 0.00000 35.83890 NSTEP = 2149000 TIME(PS) = 6298.000 TEMP(K) = 297.94 PRESS = -117.0 Etot = -11544.2629 EKtot = 2685.6396 EPtot = -14229.9025 BOND = 4.9459 ANGLE = 16.8616 DIHED = 17.2608 1-4 NB = 10.3827 1-4 EEL = 17.0366 VDWAALS = 2114.1907 EELEC = -16410.5808 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1314.5750 VIRIAL = 1430.8675 VOLUME = 46032.6939 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: -35.80018 0.00000 35.80018 wrapping first mol.: -35.80018 0.00000 35.80018 NSTEP = 2150000 TIME(PS) = 6300.000 TEMP(K) = 304.96 PRESS = 153.7 Etot = -11473.9855 EKtot = 2748.8757 EPtot = -14222.8612 BOND = 5.7608 ANGLE = 21.3562 DIHED = 17.1893 1-4 NB = 12.2441 1-4 EEL = 17.3200 VDWAALS = 2123.5822 EELEC = -16420.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.0297 VIRIAL = 1206.7254 VOLUME = 45883.1012 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -35.74977 0.00000 35.74977 wrapping first mol.: -35.74977 0.00000 35.74977 NSTEP = 2151000 TIME(PS) = 6302.000 TEMP(K) = 308.39 PRESS = 34.4 Etot = -11557.3486 EKtot = 2779.7827 EPtot = -14337.1313 BOND = 6.4257 ANGLE = 16.5722 DIHED = 17.5975 1-4 NB = 10.3721 1-4 EEL = 17.8272 VDWAALS = 2135.9249 EELEC = -16541.8510 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.3081 VIRIAL = 1328.3485 VOLUME = 45689.7984 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.77159 0.00000 35.77159 wrapping first mol.: -35.77159 0.00000 35.77159 NSTEP = 2152000 TIME(PS) = 6304.000 TEMP(K) = 298.01 PRESS = 333.1 Etot = -11529.9002 EKtot = 2686.2200 EPtot = -14216.1201 BOND = 5.7515 ANGLE = 11.7406 DIHED = 17.7275 1-4 NB = 14.4174 1-4 EEL = 17.6965 VDWAALS = 2170.1525 EELEC = -16453.6061 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.5573 VIRIAL = 1002.3173 VOLUME = 45772.9008 Density = 0.9866 ------------------------------------------------------------------------------ wrapping first mol.: -35.77324 0.00000 35.77324 wrapping first mol.: -35.77324 0.00000 35.77324 NSTEP = 2153000 TIME(PS) = 6306.000 TEMP(K) = 305.06 PRESS = 81.2 Etot = -11631.0842 EKtot = 2749.8242 EPtot = -14380.9085 BOND = 5.0153 ANGLE = 11.6344 DIHED = 17.9381 1-4 NB = 12.3163 1-4 EEL = 17.1673 VDWAALS = 2175.8447 EELEC = -16620.8245 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.7871 VIRIAL = 1290.5629 VOLUME = 45779.7517 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.78757 0.00000 35.78757 wrapping first mol.: -35.78757 0.00000 35.78757 NSTEP = 2154000 TIME(PS) = 6308.000 TEMP(K) = 299.09 PRESS = 121.9 Etot = -11533.4616 EKtot = 2695.9644 EPtot = -14229.4260 BOND = 5.6094 ANGLE = 15.2100 DIHED = 18.2315 1-4 NB = 12.4781 1-4 EEL = 16.8208 VDWAALS = 2128.4883 EELEC = -16426.2641 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.1822 VIRIAL = 1206.5535 VOLUME = 45834.6934 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -35.77002 0.00000 35.77002 wrapping first mol.: -35.77002 0.00000 35.77002 NSTEP = 2155000 TIME(PS) = 6310.000 TEMP(K) = 306.55 PRESS = -54.5 Etot = -11498.4575 EKtot = 2763.1851 EPtot = -14261.6426 BOND = 6.1289 ANGLE = 18.9270 DIHED = 18.0564 1-4 NB = 12.4121 1-4 EEL = 17.9333 VDWAALS = 2095.8441 EELEC = -16430.9444 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.6080 VIRIAL = 1439.4367 VOLUME = 45767.6644 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.78887 0.00000 35.78887 wrapping first mol.: -35.78887 0.00000 35.78887 NSTEP = 2156000 TIME(PS) = 6312.000 TEMP(K) = 298.87 PRESS = 390.6 Etot = -11636.9899 EKtot = 2693.9973 EPtot = -14330.9873 BOND = 5.9203 ANGLE = 18.7732 DIHED = 18.8235 1-4 NB = 9.9738 1-4 EEL = 17.6328 VDWAALS = 2218.3435 EELEC = -16620.4543 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.8897 VIRIAL = 965.3184 VOLUME = 45839.1433 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -35.81033 0.00000 35.81033 wrapping first mol.: -35.81033 0.00000 35.81033 NSTEP = 2157000 TIME(PS) = 6314.000 TEMP(K) = 305.70 PRESS = -217.5 Etot = -11535.6925 EKtot = 2755.5251 EPtot = -14291.2176 BOND = 6.7267 ANGLE = 8.2742 DIHED = 17.3245 1-4 NB = 11.0959 1-4 EEL = 17.2109 VDWAALS = 2076.5449 EELEC = -16428.3946 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.3414 VIRIAL = 1595.9899 VOLUME = 45922.8991 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -35.77307 0.00000 35.77307 wrapping first mol.: -35.77307 0.00000 35.77307 NSTEP = 2158000 TIME(PS) = 6316.000 TEMP(K) = 299.10 PRESS = 66.6 Etot = -11565.0932 EKtot = 2696.0496 EPtot = -14261.1428 BOND = 3.1557 ANGLE = 12.0205 DIHED = 18.3003 1-4 NB = 12.5023 1-4 EEL = 15.4446 VDWAALS = 2121.6466 EELEC = -16444.2128 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.9814 VIRIAL = 1264.2010 VOLUME = 45779.0938 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -35.78078 0.00000 35.78078 wrapping first mol.: -35.78078 0.00000 35.78078 NSTEP = 2159000 TIME(PS) = 6318.000 TEMP(K) = 302.07 PRESS = 96.8 Etot = -11617.8706 EKtot = 2722.8018 EPtot = -14340.6723 BOND = 4.6507 ANGLE = 13.1632 DIHED = 19.4333 1-4 NB = 13.1016 1-4 EEL = 17.8117 VDWAALS = 2146.1675 EELEC = -16555.0003 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.2586 VIRIAL = 1272.5282 VOLUME = 45808.6476 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.71737 0.00000 35.71737 wrapping first mol.: -35.71737 0.00000 35.71737 NSTEP = 2160000 TIME(PS) = 6320.000 TEMP(K) = 299.30 PRESS = 203.1 Etot = -11685.8408 EKtot = 2697.8970 EPtot = -14383.7378 BOND = 6.8525 ANGLE = 13.6534 DIHED = 17.0837 1-4 NB = 10.3653 1-4 EEL = 17.2067 VDWAALS = 2191.1119 EELEC = -16640.0113 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.1295 VIRIAL = 1152.3130 VOLUME = 45565.3219 Density = 0.9911 ------------------------------------------------------------------------------ wrapping first mol.: -35.74227 0.00000 35.74227 wrapping first mol.: -35.74227 0.00000 35.74227 NSTEP = 2161000 TIME(PS) = 6322.000 TEMP(K) = 304.31 PRESS = 272.2 Etot = -11539.4328 EKtot = 2743.0188 EPtot = -14282.4516 BOND = 4.4644 ANGLE = 13.1167 DIHED = 17.6562 1-4 NB = 10.3493 1-4 EEL = 17.3490 VDWAALS = 2161.1627 EELEC = -16506.5498 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1384.7650 VIRIAL = 1116.3976 VOLUME = 45660.5327 Density = 0.9890 ------------------------------------------------------------------------------ wrapping first mol.: -35.72085 0.00000 35.72085 wrapping first mol.: -35.72085 0.00000 35.72085 NSTEP = 2162000 TIME(PS) = 6324.000 TEMP(K) = 291.08 PRESS = 128.0 Etot = -11616.2721 EKtot = 2623.7825 EPtot = -14240.0546 BOND = 7.6896 ANGLE = 15.7377 DIHED = 18.6363 1-4 NB = 10.8071 1-4 EEL = 17.8982 VDWAALS = 2118.8706 EELEC = -16429.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.9014 VIRIAL = 1176.9491 VOLUME = 45578.8115 Density = 0.9908 ------------------------------------------------------------------------------ wrapping first mol.: -35.76581 0.00000 35.76581 wrapping first mol.: -35.76581 0.00000 35.76581 NSTEP = 2163000 TIME(PS) = 6326.000 TEMP(K) = 301.68 PRESS = 343.7 Etot = -11594.6978 EKtot = 2719.2756 EPtot = -14313.9735 BOND = 5.7671 ANGLE = 9.5715 DIHED = 17.5741 1-4 NB = 12.6817 1-4 EEL = 17.6389 VDWAALS = 2199.3914 EELEC = -16576.5981 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.3897 VIRIAL = 1010.8908 VOLUME = 45750.6675 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: -35.76986 0.00000 35.76986 wrapping first mol.: -35.76986 0.00000 35.76986 NSTEP = 2164000 TIME(PS) = 6328.000 TEMP(K) = 296.13 PRESS = -0.8 Etot = -11605.2791 EKtot = 2669.2837 EPtot = -14274.5628 BOND = 5.4382 ANGLE = 14.6404 DIHED = 17.8797 1-4 NB = 12.7780 1-4 EEL = 17.3216 VDWAALS = 2117.4151 EELEC = -16460.0357 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.3993 VIRIAL = 1348.2237 VOLUME = 45766.9283 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.85537 0.00000 35.85537 wrapping first mol.: -35.85537 0.00000 35.85537 NSTEP = 2165000 TIME(PS) = 6330.000 TEMP(K) = 299.19 PRESS = 70.1 Etot = -11480.4900 EKtot = 2696.8938 EPtot = -14177.3838 BOND = 4.4805 ANGLE = 17.8096 DIHED = 17.8024 1-4 NB = 10.6534 1-4 EEL = 17.1549 VDWAALS = 2111.1307 EELEC = -16356.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.7573 VIRIAL = 1254.9673 VOLUME = 46095.7835 Density = 0.9797 ------------------------------------------------------------------------------ wrapping first mol.: -35.78239 0.00000 35.78239 wrapping first mol.: -35.78239 0.00000 35.78239 NSTEP = 2166000 TIME(PS) = 6332.000 TEMP(K) = 302.80 PRESS = -162.0 Etot = -11530.7159 EKtot = 2729.3850 EPtot = -14260.1009 BOND = 6.2079 ANGLE = 9.9641 DIHED = 17.5451 1-4 NB = 13.5795 1-4 EEL = 18.0235 VDWAALS = 2079.9379 EELEC = -16405.3590 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.7858 VIRIAL = 1524.0139 VOLUME = 45815.3847 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -35.78642 0.00000 35.78642 wrapping first mol.: -35.78642 0.00000 35.78642 NSTEP = 2167000 TIME(PS) = 6334.000 TEMP(K) = 295.65 PRESS = 92.9 Etot = -11640.7243 EKtot = 2664.9487 EPtot = -14305.6730 BOND = 3.3553 ANGLE = 9.9386 DIHED = 17.8303 1-4 NB = 12.8019 1-4 EEL = 17.2444 VDWAALS = 2162.7364 EELEC = -16529.5799 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.0460 VIRIAL = 1259.1369 VOLUME = 45830.3326 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -35.79401 0.00000 35.79401 wrapping first mol.: -35.79401 0.00000 35.79401 NSTEP = 2168000 TIME(PS) = 6336.000 TEMP(K) = 298.85 PRESS = -335.1 Etot = -11654.0282 EKtot = 2693.8337 EPtot = -14347.8619 BOND = 3.0757 ANGLE = 15.6955 DIHED = 18.6402 1-4 NB = 12.4384 1-4 EEL = 17.1770 VDWAALS = 2085.8667 EELEC = -16500.7554 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.6197 VIRIAL = 1651.4734 VOLUME = 45860.3726 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -35.78017 0.00000 35.78017 wrapping first mol.: -35.78017 0.00000 35.78017 NSTEP = 2169000 TIME(PS) = 6338.000 TEMP(K) = 301.12 PRESS = -323.5 Etot = -11546.6601 EKtot = 2714.2861 EPtot = -14260.9462 BOND = 5.4682 ANGLE = 10.6121 DIHED = 18.7261 1-4 NB = 13.1273 1-4 EEL = 17.9514 VDWAALS = 2041.1626 EELEC = -16367.9939 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.2098 VIRIAL = 1670.2116 VOLUME = 45807.1756 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.73816 0.00000 35.73816 wrapping first mol.: -35.73816 0.00000 35.73816 NSTEP = 2170000 TIME(PS) = 6340.000 TEMP(K) = 293.73 PRESS = 405.3 Etot = -11619.4670 EKtot = 2647.6240 EPtot = -14267.0910 BOND = 5.9427 ANGLE = 13.5469 DIHED = 18.3494 1-4 NB = 10.8861 1-4 EEL = 15.8909 VDWAALS = 2178.1533 EELEC = -16509.8602 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.0283 VIRIAL = 962.5676 VOLUME = 45644.5128 Density = 0.9893 ------------------------------------------------------------------------------ wrapping first mol.: -35.76153 0.00000 35.76153 wrapping first mol.: -35.76153 0.00000 35.76153 NSTEP = 2171000 TIME(PS) = 6342.000 TEMP(K) = 299.76 PRESS = -257.7 Etot = -11656.6737 EKtot = 2701.9624 EPtot = -14358.6361 BOND = 8.8642 ANGLE = 20.3314 DIHED = 18.8300 1-4 NB = 9.8279 1-4 EEL = 15.7556 VDWAALS = 2084.8985 EELEC = -16517.1436 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1391.1353 VIRIAL = 1645.5774 VOLUME = 45735.4821 Density = 0.9874 ------------------------------------------------------------------------------ wrapping first mol.: -35.81883 0.00000 35.81883 wrapping first mol.: -35.81883 0.00000 35.81883 NSTEP = 2172000 TIME(PS) = 6344.000 TEMP(K) = 302.17 PRESS = 225.4 Etot = -11504.2697 EKtot = 2723.6995 EPtot = -14227.9692 BOND = 3.2986 ANGLE = 12.8844 DIHED = 17.7314 1-4 NB = 13.7426 1-4 EEL = 16.3245 VDWAALS = 2143.7404 EELEC = -16435.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1350.8121 VIRIAL = 1127.1420 VOLUME = 45954.7012 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -35.82910 0.00000 35.82910 wrapping first mol.: -35.82910 0.00000 35.82910 NSTEP = 2173000 TIME(PS) = 6346.000 TEMP(K) = 297.38 PRESS = 164.0 Etot = -11670.0774 EKtot = 2680.5337 EPtot = -14350.6111 BOND = 2.6213 ANGLE = 14.8348 DIHED = 17.5547 1-4 NB = 14.9322 1-4 EEL = 16.0038 VDWAALS = 2201.8458 EELEC = -16618.4038 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.0627 VIRIAL = 1161.1751 VOLUME = 45994.3581 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -35.82362 0.00000 35.82362 wrapping first mol.: -35.82362 0.00000 35.82362 NSTEP = 2174000 TIME(PS) = 6348.000 TEMP(K) = 292.73 PRESS = -300.1 Etot = -11634.3699 EKtot = 2638.6074 EPtot = -14272.9774 BOND = 6.1682 ANGLE = 13.6506 DIHED = 18.3863 1-4 NB = 14.4367 1-4 EEL = 15.4037 VDWAALS = 2075.2428 EELEC = -16416.2655 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1299.0458 VIRIAL = 1596.9812 VOLUME = 45974.2182 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -35.80822 0.00000 35.80822 wrapping first mol.: -35.80822 0.00000 35.80822 NSTEP = 2175000 TIME(PS) = 6350.000 TEMP(K) = 290.87 PRESS = -221.7 Etot = -11696.9305 EKtot = 2621.8826 EPtot = -14318.8131 BOND = 7.0130 ANGLE = 15.1795 DIHED = 19.8316 1-4 NB = 11.9383 1-4 EEL = 15.4536 VDWAALS = 2122.6855 EELEC = -16510.9146 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1292.5248 VIRIAL = 1512.2630 VOLUME = 45914.7906 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -35.80725 0.00000 35.80725 wrapping first mol.: -35.80725 0.00000 35.80725 NSTEP = 2176000 TIME(PS) = 6352.000 TEMP(K) = 298.49 PRESS = -192.6 Etot = -11654.0459 EKtot = 2690.5557 EPtot = -14344.6015 BOND = 4.9849 ANGLE = 15.6680 DIHED = 18.0349 1-4 NB = 12.1303 1-4 EEL = 16.7073 VDWAALS = 2099.8217 EELEC = -16511.9485 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.6297 VIRIAL = 1540.5404 VOLUME = 45910.9758 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -35.75604 0.00000 35.75604 wrapping first mol.: -35.75604 0.00000 35.75604 NSTEP = 2177000 TIME(PS) = 6354.000 TEMP(K) = 298.59 PRESS = -429.4 Etot = -11620.4815 EKtot = 2691.4539 EPtot = -14311.9354 BOND = 3.8181 ANGLE = 15.2459 DIHED = 16.9914 1-4 NB = 11.0201 1-4 EEL = 17.4258 VDWAALS = 2044.5795 EELEC = -16421.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.3884 VIRIAL = 1769.1761 VOLUME = 45714.7587 Density = 0.9878 ------------------------------------------------------------------------------ wrapping first mol.: -35.78005 0.00000 35.78005 wrapping first mol.: -35.78005 0.00000 35.78005 NSTEP = 2178000 TIME(PS) = 6356.000 TEMP(K) = 288.45 PRESS = -310.1 Etot = -11732.5658 EKtot = 2600.0166 EPtot = -14332.5824 BOND = 5.3285 ANGLE = 16.2485 DIHED = 17.1627 1-4 NB = 10.9910 1-4 EEL = 17.4452 VDWAALS = 2088.7318 EELEC = -16488.4902 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1282.8890 VIRIAL = 1589.5498 VOLUME = 45806.7005 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -35.74365 0.00000 35.74365 wrapping first mol.: -35.74365 0.00000 35.74365 NSTEP = 2179000 TIME(PS) = 6358.000 TEMP(K) = 300.52 PRESS = -102.8 Etot = -11574.8774 EKtot = 2708.8247 EPtot = -14283.7021 BOND = 4.6273 ANGLE = 12.0486 DIHED = 17.7431 1-4 NB = 11.0832 1-4 EEL = 17.1360 VDWAALS = 2068.7145 EELEC = -16415.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.9199 VIRIAL = 1458.3076 VOLUME = 45666.6154 Density = 0.9889 ------------------------------------------------------------------------------ wrapping first mol.: -35.74457 0.00000 35.74457 wrapping first mol.: -35.74457 0.00000 35.74457 NSTEP = 2180000 TIME(PS) = 6360.000 TEMP(K) = 305.28 PRESS = 122.8 Etot = -11520.8754 EKtot = 2751.7920 EPtot = -14272.6674 BOND = 5.9952 ANGLE = 17.0973 DIHED = 17.8639 1-4 NB = 12.7072 1-4 EEL = 17.6085 VDWAALS = 2121.2687 EELEC = -16465.2083 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1381.0901 VIRIAL = 1259.9851 VOLUME = 45669.6854 Density = 0.9888 ------------------------------------------------------------------------------ wrapping first mol.: -35.76950 0.00000 35.76950 wrapping first mol.: -35.76950 0.00000 35.76950 NSTEP = 2181000 TIME(PS) = 6362.000 TEMP(K) = 297.01 PRESS = -286.0 Etot = -11664.3990 EKtot = 2677.2349 EPtot = -14341.6338 BOND = 6.0356 ANGLE = 10.8994 DIHED = 17.1597 1-4 NB = 13.5818 1-4 EEL = 17.5706 VDWAALS = 2100.3361 EELEC = -16507.2170 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1296.2452 VIRIAL = 1578.8737 VOLUME = 45766.1160 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -35.73355 0.00000 35.73355 wrapping first mol.: -35.73355 0.00000 35.73355 NSTEP = 2182000 TIME(PS) = 6364.000 TEMP(K) = 296.81 PRESS = -296.0 Etot = -11625.4855 EKtot = 2675.4370 EPtot = -14300.9225 BOND = 2.6025 ANGLE = 17.1924 DIHED = 17.7375 1-4 NB = 14.4958 1-4 EEL = 18.7868 VDWAALS = 2067.2327 EELEC = -16438.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.9497 VIRIAL = 1614.6052 VOLUME = 45628.2855 Density = 0.9897 ------------------------------------------------------------------------------ wrapping first mol.: -35.76348 0.00000 35.76348 wrapping first mol.: -35.76348 0.00000 35.76348 NSTEP = 2183000 TIME(PS) = 6366.000 TEMP(K) = 302.66 PRESS = -48.3 Etot = -11603.0127 EKtot = 2728.1650 EPtot = -14331.1777 BOND = 5.5277 ANGLE = 10.4013 DIHED = 17.1079 1-4 NB = 9.5746 1-4 EEL = 17.3285 VDWAALS = 2112.2701 EELEC = -16503.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.6353 VIRIAL = 1419.3544 VOLUME = 45742.5293 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: -35.77168 0.00000 35.77168 wrapping first mol.: -35.77168 0.00000 35.77168 NSTEP = 2184000 TIME(PS) = 6368.000 TEMP(K) = 309.31 PRESS = 83.6 Etot = -11509.8400 EKtot = 2788.1270 EPtot = -14297.9670 BOND = 4.6742 ANGLE = 9.8662 DIHED = 18.5541 1-4 NB = 11.2469 1-4 EEL = 17.3367 VDWAALS = 2133.8318 EELEC = -16493.4769 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1400.9896 VIRIAL = 1318.3788 VOLUME = 45773.7602 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -35.78242 0.00000 35.78242 wrapping first mol.: -35.78242 0.00000 35.78242 NSTEP = 2185000 TIME(PS) = 6370.000 TEMP(K) = 292.78 PRESS = -46.6 Etot = -11694.9382 EKtot = 2639.1140 EPtot = -14334.0523 BOND = 13.4501 ANGLE = 15.6370 DIHED = 17.6505 1-4 NB = 9.1338 1-4 EEL = 16.1599 VDWAALS = 2140.8089 EELEC = -16546.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.8700 VIRIAL = 1376.9537 VOLUME = 45815.2661 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -35.81266 0.00000 35.81266 wrapping first mol.: -35.81266 0.00000 35.81266 NSTEP = 2186000 TIME(PS) = 6372.000 TEMP(K) = 302.63 PRESS = 9.3 Etot = -11539.3628 EKtot = 2727.8936 EPtot = -14267.2564 BOND = 2.9303 ANGLE = 12.5230 DIHED = 17.2175 1-4 NB = 14.0516 1-4 EEL = 16.2102 VDWAALS = 2120.2378 EELEC = -16450.4268 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.2199 VIRIAL = 1342.9683 VOLUME = 45931.3716 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -35.76021 0.00000 35.76021 wrapping first mol.: -35.76021 0.00000 35.76021 NSTEP = 2187000 TIME(PS) = 6374.000 TEMP(K) = 303.16 PRESS = -697.4 Etot = -11548.8658 EKtot = 2732.6282 EPtot = -14281.4940 BOND = 6.9764 ANGLE = 19.9240 DIHED = 17.5650 1-4 NB = 11.9156 1-4 EEL = 15.5830 VDWAALS = 1984.1008 EELEC = -16337.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.2342 VIRIAL = 2043.8429 VOLUME = 45731.3208 Density = 0.9875 ------------------------------------------------------------------------------ wrapping first mol.: -35.76213 0.00000 35.76213 wrapping first mol.: -35.76213 0.00000 35.76213 NSTEP = 2188000 TIME(PS) = 6376.000 TEMP(K) = 300.02 PRESS = 116.0 Etot = -11586.8887 EKtot = 2704.3086 EPtot = -14291.1973 BOND = 4.8782 ANGLE = 17.3489 DIHED = 17.6092 1-4 NB = 9.5029 1-4 EEL = 16.0755 VDWAALS = 2123.9121 EELEC = -16480.5241 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.3120 VIRIAL = 1234.7518 VOLUME = 45737.0374 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -71.66766 0.00000 35.83383 wrapping first mol.: -71.66766 0.00000 35.83383 NSTEP = 2189000 TIME(PS) = 6378.000 TEMP(K) = 293.11 PRESS = -156.2 Etot = -11664.1492 EKtot = 2642.0408 EPtot = -14306.1900 BOND = 12.0319 ANGLE = 10.7561 DIHED = 17.6498 1-4 NB = 10.2794 1-4 EEL = 16.0281 VDWAALS = 2112.7241 EELEC = -16485.6593 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.1608 VIRIAL = 1481.3432 VOLUME = 46013.2352 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -71.66712 0.00000 35.83356 wrapping first mol.: -71.66712 0.00000 35.83356 NSTEP = 2190000 TIME(PS) = 6380.000 TEMP(K) = 297.46 PRESS = -177.3 Etot = -11648.4332 EKtot = 2681.2854 EPtot = -14329.7186 BOND = 1.9725 ANGLE = 12.3983 DIHED = 17.3353 1-4 NB = 12.5368 1-4 EEL = 15.7602 VDWAALS = 2100.7937 EELEC = -16490.5155 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.9382 VIRIAL = 1505.0442 VOLUME = 46012.2358 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -35.84049 0.00000 35.84049 wrapping first mol.: -35.84049 0.00000 35.84049 NSTEP = 2191000 TIME(PS) = 6382.000 TEMP(K) = 297.27 PRESS = -97.3 Etot = -11571.8257 EKtot = 2679.5776 EPtot = -14251.4033 BOND = 7.6187 ANGLE = 16.9764 DIHED = 17.9365 1-4 NB = 12.1735 1-4 EEL = 16.0798 VDWAALS = 2104.0071 EELEC = -16426.1954 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1331.8037 VIRIAL = 1428.5205 VOLUME = 46038.7802 Density = 0.9809 ------------------------------------------------------------------------------ wrapping first mol.: -71.66478 0.00000 35.83239 wrapping first mol.: -71.66478 0.00000 35.83239 NSTEP = 2192000 TIME(PS) = 6384.000 TEMP(K) = 295.20 PRESS = 1.4 Etot = -11571.4716 EKtot = 2660.8601 EPtot = -14232.3317 BOND = 5.3697 ANGLE = 15.3133 DIHED = 17.8124 1-4 NB = 12.2190 1-4 EEL = 16.4619 VDWAALS = 2118.7637 EELEC = -16418.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.9451 VIRIAL = 1319.5342 VOLUME = 46007.3576 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.81434 0.00000 35.81434 wrapping first mol.: -35.81434 0.00000 35.81434 NSTEP = 2193000 TIME(PS) = 6386.000 TEMP(K) = 306.14 PRESS = 53.5 Etot = -11433.5551 EKtot = 2759.4714 EPtot = -14193.0265 BOND = 2.5103 ANGLE = 13.4603 DIHED = 18.3810 1-4 NB = 12.4190 1-4 EEL = 17.6806 VDWAALS = 2103.3402 EELEC = -16360.8179 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1394.9818 VIRIAL = 1341.9488 VOLUME = 45937.7818 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.82883 0.00000 35.82883 wrapping first mol.: -35.82883 0.00000 35.82883 NSTEP = 2194000 TIME(PS) = 6388.000 TEMP(K) = 304.75 PRESS = -259.5 Etot = -11593.3137 EKtot = 2746.9727 EPtot = -14340.2864 BOND = 3.5491 ANGLE = 14.9494 DIHED = 17.4948 1-4 NB = 12.4133 1-4 EEL = 17.5646 VDWAALS = 2098.0359 EELEC = -16504.2935 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.3442 VIRIAL = 1613.0756 VOLUME = 45994.1883 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -71.64026 0.00000 35.82013 wrapping first mol.: -71.64026 0.00000 35.82013 NSTEP = 2195000 TIME(PS) = 6390.000 TEMP(K) = 298.16 PRESS = -31.4 Etot = -11635.4966 EKtot = 2687.5466 EPtot = -14323.0433 BOND = 4.9859 ANGLE = 13.2093 DIHED = 18.1833 1-4 NB = 13.8096 1-4 EEL = 17.1711 VDWAALS = 2156.1053 EELEC = -16546.5077 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.5567 VIRIAL = 1368.7333 VOLUME = 45960.2279 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -35.81380 0.00000 35.81380 wrapping first mol.: -35.81380 0.00000 35.81380 NSTEP = 2196000 TIME(PS) = 6392.000 TEMP(K) = 305.32 PRESS = -381.8 Etot = -11557.5245 EKtot = 2752.1497 EPtot = -14309.6742 BOND = 4.9986 ANGLE = 14.1939 DIHED = 17.6625 1-4 NB = 10.3564 1-4 EEL = 17.8885 VDWAALS = 2063.6795 EELEC = -16438.4536 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.8256 VIRIAL = 1718.5430 VOLUME = 45936.5849 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -35.79398 0.00000 35.79398 wrapping first mol.: -35.79398 0.00000 35.79398 NSTEP = 2197000 TIME(PS) = 6394.000 TEMP(K) = 294.51 PRESS = 33.7 Etot = -11579.8198 EKtot = 2654.6729 EPtot = -14234.4926 BOND = 3.4919 ANGLE = 9.4163 DIHED = 17.6885 1-4 NB = 13.6545 1-4 EEL = 17.6308 VDWAALS = 2121.6316 EELEC = -16418.0062 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1295.4356 VIRIAL = 1262.0624 VOLUME = 45859.5178 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -71.66497 0.00000 35.83248 wrapping first mol.: -71.66497 0.00000 35.83248 NSTEP = 2198000 TIME(PS) = 6396.000 TEMP(K) = 297.86 PRESS = 132.4 Etot = -11576.3870 EKtot = 2684.9241 EPtot = -14261.3111 BOND = 6.2906 ANGLE = 12.9794 DIHED = 17.9300 1-4 NB = 11.0195 1-4 EEL = 16.1626 VDWAALS = 2146.0130 EELEC = -16471.7061 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.9786 VIRIAL = 1194.4321 VOLUME = 46007.4518 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -71.71268 0.00000 35.85634 wrapping first mol.: -71.71268 0.00000 35.85634 NSTEP = 2199000 TIME(PS) = 6398.000 TEMP(K) = 301.85 PRESS = -340.8 Etot = -11527.0487 EKtot = 2720.8262 EPtot = -14247.8749 BOND = 10.6590 ANGLE = 16.1985 DIHED = 17.9437 1-4 NB = 9.7290 1-4 EEL = 17.7093 VDWAALS = 2070.9669 EELEC = -16391.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.4004 VIRIAL = 1692.6473 VOLUME = 46100.3872 Density = 0.9796 ------------------------------------------------------------------------------ wrapping first mol.: -35.86781 0.00000 35.86781 wrapping first mol.: -35.86781 0.00000 35.86781 NSTEP = 2200000 TIME(PS) = 6400.000 TEMP(K) = 302.40 PRESS = -302.3 Etot = -11542.1351 EKtot = 2725.8369 EPtot = -14267.9720 BOND = 5.3485 ANGLE = 19.2510 DIHED = 18.7230 1-4 NB = 11.3427 1-4 EEL = 16.2457 VDWAALS = 2071.1061 EELEC = -16409.9889 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.4713 VIRIAL = 1669.6445 VOLUME = 46144.5686 Density = 0.9786 ------------------------------------------------------------------------------ wrapping first mol.: -35.83653 0.00000 35.83653 wrapping first mol.: -35.83653 0.00000 35.83653 NSTEP = 2201000 TIME(PS) = 6402.000 TEMP(K) = 297.79 PRESS = -364.6 Etot = -11650.0402 EKtot = 2684.2729 EPtot = -14334.3132 BOND = 2.8521 ANGLE = 18.8533 DIHED = 17.7867 1-4 NB = 13.5704 1-4 EEL = 18.4487 VDWAALS = 2074.8529 EELEC = -16480.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.6298 VIRIAL = 1722.9111 VOLUME = 46024.0657 Density = 0.9812 ------------------------------------------------------------------------------ wrapping first mol.: -35.83209 0.00000 35.83209 wrapping first mol.: -35.83209 0.00000 35.83209 NSTEP = 2202000 TIME(PS) = 6404.000 TEMP(K) = 297.29 PRESS = -158.8 Etot = -11473.1856 EKtot = 2679.7502 EPtot = -14152.9359 BOND = 7.9924 ANGLE = 12.2795 DIHED = 18.6820 1-4 NB = 9.6176 1-4 EEL = 17.3324 VDWAALS = 2053.5407 EELEC = -16272.3804 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.7076 VIRIAL = 1499.4392 VOLUME = 46006.5472 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -35.84893 0.00000 35.84893 wrapping first mol.: -35.84893 0.00000 35.84893 NSTEP = 2203000 TIME(PS) = 6406.000 TEMP(K) = 305.50 PRESS = 207.0 Etot = -11577.7366 EKtot = 2753.7507 EPtot = -14331.4874 BOND = 5.5515 ANGLE = 12.4722 DIHED = 17.7149 1-4 NB = 11.3012 1-4 EEL = 16.9331 VDWAALS = 2183.1923 EELEC = -16578.6525 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1387.3704 VIRIAL = 1181.4134 VOLUME = 46070.6821 Density = 0.9802 ------------------------------------------------------------------------------ wrapping first mol.: -35.83808 0.00000 35.83808 wrapping first mol.: -35.83808 0.00000 35.83808 NSTEP = 2204000 TIME(PS) = 6408.000 TEMP(K) = 298.96 PRESS = -207.6 Etot = -11617.0765 EKtot = 2694.7903 EPtot = -14311.8668 BOND = 3.6015 ANGLE = 13.9209 DIHED = 18.2718 1-4 NB = 11.4492 1-4 EEL = 18.1263 VDWAALS = 2110.6839 EELEC = -16487.9204 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1305.3433 VIRIAL = 1511.6999 VOLUME = 46029.7146 Density = 0.9811 ------------------------------------------------------------------------------ wrapping first mol.: -35.83279 0.00000 35.83279 wrapping first mol.: -35.83279 0.00000 35.83279 NSTEP = 2205000 TIME(PS) = 6410.000 TEMP(K) = 287.47 PRESS = -348.5 Etot = -11753.6661 EKtot = 2591.2615 EPtot = -14344.9276 BOND = 7.4868 ANGLE = 15.2580 DIHED = 17.7060 1-4 NB = 10.0212 1-4 EEL = 17.1770 VDWAALS = 2106.5001 EELEC = -16519.0767 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1296.1095 VIRIAL = 1642.2745 VOLUME = 46009.6211 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -35.76097 0.00000 35.76097 wrapping first mol.: -35.76097 0.00000 35.76097 NSTEP = 2206000 TIME(PS) = 6412.000 TEMP(K) = 296.67 PRESS = -442.0 Etot = -11630.0311 EKtot = 2674.1880 EPtot = -14304.2191 BOND = 9.5147 ANGLE = 14.9881 DIHED = 18.3216 1-4 NB = 10.9227 1-4 EEL = 17.6197 VDWAALS = 2042.8806 EELEC = -16418.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.0515 VIRIAL = 1749.4729 VOLUME = 45733.7002 Density = 0.9874 ------------------------------------------------------------------------------ wrapping first mol.: -35.73525 0.00000 35.73525 wrapping first mol.: -35.73525 0.00000 35.73525 NSTEP = 2207000 TIME(PS) = 6414.000 TEMP(K) = 300.81 PRESS = -114.1 Etot = -11632.6357 EKtot = 2711.4854 EPtot = -14344.1210 BOND = 6.0546 ANGLE = 12.5569 DIHED = 17.4734 1-4 NB = 10.5901 1-4 EEL = 17.2064 VDWAALS = 2105.4966 EELEC = -16513.4988 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.5081 VIRIAL = 1470.9795 VOLUME = 45634.4566 Density = 0.9896 ------------------------------------------------------------------------------ wrapping first mol.: -35.72034 0.00000 35.72034 wrapping first mol.: -35.72034 0.00000 35.72034 NSTEP = 2208000 TIME(PS) = 6416.000 TEMP(K) = 294.11 PRESS = 395.0 Etot = -11527.4123 EKtot = 2651.1138 EPtot = -14178.5261 BOND = 2.3196 ANGLE = 13.1670 DIHED = 18.3173 1-4 NB = 13.6633 1-4 EEL = 16.4664 VDWAALS = 2133.6552 EELEC = -16376.1149 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.2500 VIRIAL = 930.5391 VOLUME = 45576.3235 Density = 0.9908 ------------------------------------------------------------------------------ wrapping first mol.: -35.78452 0.00000 35.78452 wrapping first mol.: -35.78452 0.00000 35.78452 NSTEP = 2209000 TIME(PS) = 6418.000 TEMP(K) = 303.38 PRESS = 367.3 Etot = -11633.1772 EKtot = 2734.6030 EPtot = -14367.7802 BOND = 7.5074 ANGLE = 20.4570 DIHED = 17.6790 1-4 NB = 11.1771 1-4 EEL = 17.5375 VDWAALS = 2221.1840 EELEC = -16663.3222 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1392.8008 VIRIAL = 1029.3840 VOLUME = 45822.4649 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -35.74916 0.00000 35.74916 wrapping first mol.: -35.74916 0.00000 35.74916 NSTEP = 2210000 TIME(PS) = 6420.000 TEMP(K) = 294.51 PRESS = -393.6 Etot = -11749.3593 EKtot = 2654.7141 EPtot = -14404.0734 BOND = 4.5931 ANGLE = 19.4176 DIHED = 17.6445 1-4 NB = 12.1090 1-4 EEL = 17.9798 VDWAALS = 2090.4110 EELEC = -16566.2283 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1314.8582 VIRIAL = 1703.1158 VOLUME = 45688.2995 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -35.69416 0.00000 35.69416 wrapping first mol.: -35.69416 0.00000 35.69416 NSTEP = 2211000 TIME(PS) = 6422.000 TEMP(K) = 296.60 PRESS = -66.9 Etot = -11632.8851 EKtot = 2673.5591 EPtot = -14306.4442 BOND = 6.5233 ANGLE = 14.2726 DIHED = 17.3411 1-4 NB = 11.4639 1-4 EEL = 17.1031 VDWAALS = 2103.4435 EELEC = -16476.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1290.6278 VIRIAL = 1356.3388 VOLUME = 45477.1062 Density = 0.9930 ------------------------------------------------------------------------------ wrapping first mol.: -35.79471 0.00000 35.79471 wrapping first mol.: -35.79471 0.00000 35.79471 NSTEP = 2212000 TIME(PS) = 6424.000 TEMP(K) = 301.59 PRESS = 127.0 Etot = -11503.2902 EKtot = 2718.4609 EPtot = -14221.7512 BOND = 7.1356 ANGLE = 23.5818 DIHED = 18.1342 1-4 NB = 10.9555 1-4 EEL = 17.0713 VDWAALS = 2121.0228 EELEC = -16419.6523 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.4668 VIRIAL = 1225.7113 VOLUME = 45862.1328 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -35.85431 0.00000 35.85431 wrapping first mol.: -35.85431 0.00000 35.85431 NSTEP = 2213000 TIME(PS) = 6426.000 TEMP(K) = 305.01 PRESS = 575.7 Etot = -11468.9285 EKtot = 2749.3586 EPtot = -14218.2871 BOND = 4.3268 ANGLE = 18.2042 DIHED = 16.8908 1-4 NB = 12.2728 1-4 EEL = 16.9669 VDWAALS = 2232.2867 EELEC = -16519.2354 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.9722 VIRIAL = 800.0476 VOLUME = 46090.6776 Density = 0.9798 ------------------------------------------------------------------------------ wrapping first mol.: -71.63491 0.00000 35.81745 wrapping first mol.: -71.63491 0.00000 35.81745 NSTEP = 2214000 TIME(PS) = 6428.000 TEMP(K) = 298.51 PRESS = -158.5 Etot = -11547.8979 EKtot = 2690.7024 EPtot = -14238.6003 BOND = 4.8305 ANGLE = 16.8685 DIHED = 18.7442 1-4 NB = 11.5330 1-4 EEL = 16.8843 VDWAALS = 2084.6872 EELEC = -16392.1480 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.6591 VIRIAL = 1519.9275 VOLUME = 45950.1831 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -71.58468 0.00000 35.79234 wrapping first mol.: -71.58468 0.00000 35.79234 NSTEP = 2215000 TIME(PS) = 6430.000 TEMP(K) = 297.19 PRESS = -194.9 Etot = -11646.4019 EKtot = 2678.8718 EPtot = -14325.2738 BOND = 4.3212 ANGLE = 12.3001 DIHED = 17.2087 1-4 NB = 10.6647 1-4 EEL = 16.1555 VDWAALS = 2106.4247 EELEC = -16492.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.9414 VIRIAL = 1511.9352 VOLUME = 45853.6723 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -71.57310 0.00000 35.78655 wrapping first mol.: -71.57310 0.00000 35.78655 NSTEP = 2216000 TIME(PS) = 6432.000 TEMP(K) = 300.52 PRESS = -101.8 Etot = -11558.0212 EKtot = 2708.8777 EPtot = -14266.8988 BOND = 12.6511 ANGLE = 13.4142 DIHED = 17.8393 1-4 NB = 12.7757 1-4 EEL = 16.6547 VDWAALS = 2089.2127 EELEC = -16429.4465 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.4805 VIRIAL = 1455.1702 VOLUME = 45831.2271 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -71.54952 0.00000 35.77476 wrapping first mol.: -71.54952 0.00000 35.77476 NSTEP = 2217000 TIME(PS) = 6434.000 TEMP(K) = 303.10 PRESS = 21.7 Etot = -11528.6297 EKtot = 2732.0862 EPtot = -14260.7158 BOND = 4.4913 ANGLE = 16.5922 DIHED = 17.8936 1-4 NB = 12.3935 1-4 EEL = 16.5511 VDWAALS = 2112.1620 EELEC = -16440.7995 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.8599 VIRIAL = 1364.3767 VOLUME = 45785.6908 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -71.49334 0.00000 35.74667 wrapping first mol.: -71.49334 0.00000 35.74667 NSTEP = 2218000 TIME(PS) = 6436.000 TEMP(K) = 291.89 PRESS = -49.8 Etot = -11701.3807 EKtot = 2631.0923 EPtot = -14332.4730 BOND = 4.0362 ANGLE = 13.7849 DIHED = 18.3265 1-4 NB = 11.0392 1-4 EEL = 16.1485 VDWAALS = 2123.8014 EELEC = -16519.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.8526 VIRIAL = 1369.9459 VOLUME = 45678.0643 Density = 0.9886 ------------------------------------------------------------------------------ wrapping first mol.: -71.61047 0.00000 35.80524 wrapping first mol.: -71.61047 0.00000 35.80524 NSTEP = 2219000 TIME(PS) = 6438.000 TEMP(K) = 297.15 PRESS = 221.4 Etot = -11741.6844 EKtot = 2678.5076 EPtot = -14420.1920 BOND = 3.1848 ANGLE = 12.1560 DIHED = 18.5527 1-4 NB = 12.5690 1-4 EEL = 17.5097 VDWAALS = 2247.2244 EELEC = -16731.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.9740 VIRIAL = 1120.5164 VOLUME = 45902.3930 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -71.60187 0.00000 35.80093 wrapping first mol.: -71.60187 0.00000 35.80093 NSTEP = 2220000 TIME(PS) = 6440.000 TEMP(K) = 298.71 PRESS = -259.8 Etot = -11554.6512 EKtot = 2692.5840 EPtot = -14247.2351 BOND = 3.2136 ANGLE = 17.8214 DIHED = 18.1599 1-4 NB = 13.7026 1-4 EEL = 17.0981 VDWAALS = 2061.1072 EELEC = -16378.3380 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.0639 VIRIAL = 1610.4411 VOLUME = 45886.8321 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -71.63299 0.00000 35.81650 wrapping first mol.: -71.63299 0.00000 35.81650 NSTEP = 2221000 TIME(PS) = 6442.000 TEMP(K) = 306.05 PRESS = -61.0 Etot = -11499.5687 EKtot = 2758.6641 EPtot = -14258.2328 BOND = 8.6427 ANGLE = 11.2789 DIHED = 18.3019 1-4 NB = 9.9493 1-4 EEL = 16.8219 VDWAALS = 2094.8623 EELEC = -16418.0898 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.8929 VIRIAL = 1422.4147 VOLUME = 45946.2972 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -71.68508 0.00000 35.84254 wrapping first mol.: -71.68508 0.00000 35.84254 NSTEP = 2222000 TIME(PS) = 6444.000 TEMP(K) = 307.08 PRESS = 409.8 Etot = -11427.6570 EKtot = 2768.0295 EPtot = -14195.6865 BOND = 4.1204 ANGLE = 15.6204 DIHED = 18.7169 1-4 NB = 12.4517 1-4 EEL = 15.5908 VDWAALS = 2189.4639 EELEC = -16451.6506 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.3818 VIRIAL = 955.9592 VOLUME = 46045.6259 Density = 0.9807 ------------------------------------------------------------------------------ wrapping first mol.: -71.67943 0.00000 35.83971 wrapping first mol.: -71.67943 0.00000 35.83971 NSTEP = 2223000 TIME(PS) = 6446.000 TEMP(K) = 295.25 PRESS = 125.2 Etot = -11654.7801 EKtot = 2661.3674 EPtot = -14316.1476 BOND = 4.0014 ANGLE = 13.6668 DIHED = 18.1291 1-4 NB = 11.6124 1-4 EEL = 16.6843 VDWAALS = 2172.0045 EELEC = -16552.2460 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.4319 VIRIAL = 1217.9956 VOLUME = 46035.3226 Density = 0.9809 ------------------------------------------------------------------------------ wrapping first mol.: -71.61295 0.00000 35.80647 wrapping first mol.: -71.61295 0.00000 35.80647 NSTEP = 2224000 TIME(PS) = 6448.000 TEMP(K) = 302.69 PRESS = -604.1 Etot = -11625.5057 EKtot = 2728.3975 EPtot = -14353.9031 BOND = 5.5396 ANGLE = 12.4083 DIHED = 18.1546 1-4 NB = 12.1848 1-4 EEL = 17.8006 VDWAALS = 2023.1199 EELEC = -16443.1109 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.6347 VIRIAL = 1962.4345 VOLUME = 45908.8427 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -71.53082 0.00000 35.76541 wrapping first mol.: -71.53082 0.00000 35.76541 NSTEP = 2225000 TIME(PS) = 6450.000 TEMP(K) = 300.16 PRESS = -317.2 Etot = -11601.6303 EKtot = 2705.6514 EPtot = -14307.2817 BOND = 4.9765 ANGLE = 16.7094 DIHED = 17.6246 1-4 NB = 11.0067 1-4 EEL = 18.1671 VDWAALS = 2047.2489 EELEC = -16423.0149 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1409.8512 VIRIAL = 1723.1531 VOLUME = 45750.4875 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: -71.50336 0.00000 35.75168 wrapping first mol.: -71.50336 0.00000 35.75168 NSTEP = 2226000 TIME(PS) = 6452.000 TEMP(K) = 294.59 PRESS = -395.1 Etot = -11672.3252 EKtot = 2655.4338 EPtot = -14327.7591 BOND = 3.1947 ANGLE = 16.4485 DIHED = 18.0684 1-4 NB = 11.9295 1-4 EEL = 16.5899 VDWAALS = 2031.8676 EELEC = -16425.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.1997 VIRIAL = 1749.0406 VOLUME = 45697.9872 Density = 0.9882 ------------------------------------------------------------------------------ wrapping first mol.: -71.47136 0.00000 35.73568 wrapping first mol.: -71.47136 0.00000 35.73568 NSTEP = 2227000 TIME(PS) = 6454.000 TEMP(K) = 302.58 PRESS = -168.7 Etot = -11632.5368 EKtot = 2727.4468 EPtot = -14359.9836 BOND = 2.7358 ANGLE = 18.7033 DIHED = 16.9194 1-4 NB = 12.3898 1-4 EEL = 17.1132 VDWAALS = 2107.7931 EELEC = -16535.6381 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.1164 VIRIAL = 1530.3076 VOLUME = 45636.1957 Density = 0.9895 ------------------------------------------------------------------------------ wrapping first mol.: -71.50377 0.00000 35.75188 wrapping first mol.: -71.50377 0.00000 35.75188 NSTEP = 2228000 TIME(PS) = 6456.000 TEMP(K) = 306.54 PRESS = 45.0 Etot = -11448.8490 EKtot = 2763.0806 EPtot = -14211.9295 BOND = 3.1052 ANGLE = 15.1378 DIHED = 17.1587 1-4 NB = 12.2230 1-4 EEL = 17.1980 VDWAALS = 2088.7326 EELEC = -16365.4849 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.6033 VIRIAL = 1332.1717 VOLUME = 45697.8654 Density = 0.9882 ------------------------------------------------------------------------------ wrapping first mol.: -71.54356 0.00000 35.77178 wrapping first mol.: -71.54356 0.00000 35.77178 NSTEP = 2229000 TIME(PS) = 6458.000 TEMP(K) = 303.64 PRESS = 251.7 Etot = -11534.4984 EKtot = 2736.9670 EPtot = -14271.4654 BOND = 3.3657 ANGLE = 18.5029 DIHED = 17.4987 1-4 NB = 11.8299 1-4 EEL = 16.9587 VDWAALS = 2165.4073 EELEC = -16505.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.8141 VIRIAL = 1086.0373 VOLUME = 45773.7752 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -71.51813 0.00000 35.75906 wrapping first mol.: -71.51813 0.00000 35.75906 NSTEP = 2230000 TIME(PS) = 6460.000 TEMP(K) = 299.57 PRESS = -4.9 Etot = -11623.0525 EKtot = 2700.2656 EPtot = -14323.3181 BOND = 5.1653 ANGLE = 8.2289 DIHED = 18.1267 1-4 NB = 13.1065 1-4 EEL = 16.3636 VDWAALS = 2137.2150 EELEC = -16521.5241 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.2692 VIRIAL = 1334.1126 VOLUME = 45725.5063 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -71.49089 0.00000 35.74544 wrapping first mol.: -71.49089 0.00000 35.74544 NSTEP = 2231000 TIME(PS) = 6462.000 TEMP(K) = 299.26 PRESS = -238.8 Etot = -11560.3918 EKtot = 2697.5425 EPtot = -14257.9343 BOND = 5.2821 ANGLE = 11.7404 DIHED = 18.1212 1-4 NB = 10.7985 1-4 EEL = 15.7841 VDWAALS = 2052.4883 EELEC = -16372.1488 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.9211 VIRIAL = 1566.3715 VOLUME = 45673.7557 Density = 0.9887 ------------------------------------------------------------------------------ wrapping first mol.: -71.50579 0.00000 35.75290 wrapping first mol.: -71.50579 0.00000 35.75290 NSTEP = 2232000 TIME(PS) = 6464.000 TEMP(K) = 294.26 PRESS = -64.5 Etot = -11541.0511 EKtot = 2652.3872 EPtot = -14193.4383 BOND = 8.6896 ANGLE = 15.7988 DIHED = 18.5707 1-4 NB = 13.9076 1-4 EEL = 16.1916 VDWAALS = 2070.5397 EELEC = -16337.1364 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.3444 VIRIAL = 1401.9768 VOLUME = 45701.9717 Density = 0.9881 ------------------------------------------------------------------------------ wrapping first mol.: -71.49038 0.00000 35.74519 wrapping first mol.: -71.49038 0.00000 35.74519 NSTEP = 2233000 TIME(PS) = 6466.000 TEMP(K) = 309.44 PRESS = -116.8 Etot = -11571.8031 EKtot = 2789.2751 EPtot = -14361.0782 BOND = 3.9309 ANGLE = 17.2817 DIHED = 18.3387 1-4 NB = 12.1408 1-4 EEL = 17.4795 VDWAALS = 2115.3259 EELEC = -16545.5758 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1394.2270 VIRIAL = 1509.4289 VOLUME = 45672.5355 Density = 0.9887 ------------------------------------------------------------------------------ wrapping first mol.: -71.66749 0.00000 35.83374 wrapping first mol.: -71.66749 0.00000 35.83374 NSTEP = 2234000 TIME(PS) = 6468.000 TEMP(K) = 295.81 PRESS = 127.1 Etot = -11640.2971 EKtot = 2666.4150 EPtot = -14306.7121 BOND = 6.2365 ANGLE = 12.9307 DIHED = 18.9869 1-4 NB = 10.3577 1-4 EEL = 16.6875 VDWAALS = 2162.8702 EELEC = -16534.7816 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.7138 VIRIAL = 1186.4233 VOLUME = 46012.3175 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -71.70567 0.00000 35.85283 wrapping first mol.: -71.70567 0.00000 35.85283 NSTEP = 2235000 TIME(PS) = 6470.000 TEMP(K) = 299.15 PRESS = -0.3 Etot = -11531.6167 EKtot = 2696.5100 EPtot = -14228.1267 BOND = 9.6103 ANGLE = 9.4007 DIHED = 18.0000 1-4 NB = 8.6794 1-4 EEL = 16.8283 VDWAALS = 2111.7653 EELEC = -16402.4105 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.1186 VIRIAL = 1365.4643 VOLUME = 46086.1568 Density = 0.9799 ------------------------------------------------------------------------------ wrapping first mol.: -71.60588 0.00000 35.80294 wrapping first mol.: -71.60588 0.00000 35.80294 NSTEP = 2236000 TIME(PS) = 6472.000 TEMP(K) = 297.59 PRESS = -160.0 Etot = -11654.3101 EKtot = 2682.4043 EPtot = -14336.7143 BOND = 6.4916 ANGLE = 13.1314 DIHED = 17.6017 1-4 NB = 11.5555 1-4 EEL = 16.3821 VDWAALS = 2132.1760 EELEC = -16534.0527 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.6480 VIRIAL = 1517.2237 VOLUME = 45894.3393 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -71.60286 0.00000 35.80143 wrapping first mol.: -71.60286 0.00000 35.80143 NSTEP = 2237000 TIME(PS) = 6474.000 TEMP(K) = 303.08 PRESS = 523.6 Etot = -11643.5672 EKtot = 2731.8979 EPtot = -14375.4652 BOND = 4.4913 ANGLE = 16.5171 DIHED = 17.4324 1-4 NB = 11.4615 1-4 EEL = 17.2926 VDWAALS = 2257.5762 EELEC = -16700.2363 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.2107 VIRIAL = 835.4571 VOLUME = 45887.1433 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -71.67366 0.00000 35.83683 wrapping first mol.: -71.67366 0.00000 35.83683 NSTEP = 2238000 TIME(PS) = 6476.000 TEMP(K) = 302.16 PRESS = 72.2 Etot = -11414.4549 EKtot = 2723.5989 EPtot = -14138.0538 BOND = 5.5356 ANGLE = 19.3069 DIHED = 18.5379 1-4 NB = 11.7744 1-4 EEL = 17.0747 VDWAALS = 2091.9761 EELEC = -16302.2594 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.2116 VIRIAL = 1241.4266 VOLUME = 46024.3259 Density = 0.9812 ------------------------------------------------------------------------------ wrapping first mol.: -71.76262 0.00000 35.88131 wrapping first mol.: -71.76262 0.00000 35.88131 NSTEP = 2239000 TIME(PS) = 6478.000 TEMP(K) = 298.53 PRESS = 785.8 Etot = -11461.0123 EKtot = 2690.9438 EPtot = -14151.9561 BOND = 4.5284 ANGLE = 17.6342 DIHED = 17.9446 1-4 NB = 9.8165 1-4 EEL = 18.1519 VDWAALS = 2253.0120 EELEC = -16473.0438 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.4463 VIRIAL = 577.6801 VOLUME = 46194.4287 Density = 0.9776 ------------------------------------------------------------------------------ wrapping first mol.: -71.71189 0.00000 35.85594 wrapping first mol.: -71.71189 0.00000 35.85594 NSTEP = 2240000 TIME(PS) = 6480.000 TEMP(K) = 291.07 PRESS = -174.3 Etot = -11656.9208 EKtot = 2623.7085 EPtot = -14280.6293 BOND = 4.7437 ANGLE = 18.2369 DIHED = 17.0202 1-4 NB = 12.0715 1-4 EEL = 16.7485 VDWAALS = 2102.4805 EELEC = -16451.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1267.6975 VIRIAL = 1441.2181 VOLUME = 46098.5079 Density = 0.9796 ------------------------------------------------------------------------------ wrapping first mol.: -71.67739 0.00000 35.83869 wrapping first mol.: -71.67739 0.00000 35.83869 NSTEP = 2241000 TIME(PS) = 6482.000 TEMP(K) = 296.38 PRESS = 4.7 Etot = -11685.3927 EKtot = 2671.5435 EPtot = -14356.9361 BOND = 5.8634 ANGLE = 10.1486 DIHED = 18.0885 1-4 NB = 12.4787 1-4 EEL = 17.0489 VDWAALS = 2154.4254 EELEC = -16574.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.6326 VIRIAL = 1330.9686 VOLUME = 46031.6423 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: -71.63076 0.00000 35.81538 wrapping first mol.: -71.63076 0.00000 35.81538 NSTEP = 2242000 TIME(PS) = 6484.000 TEMP(K) = 294.02 PRESS = 120.2 Etot = -11628.3067 EKtot = 2650.2231 EPtot = -14278.5299 BOND = 3.4048 ANGLE = 14.4527 DIHED = 18.1914 1-4 NB = 11.8362 1-4 EEL = 17.6366 VDWAALS = 2169.1584 EELEC = -16513.2101 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1310.1431 VIRIAL = 1190.9021 VOLUME = 45941.6282 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -71.52650 0.00000 35.76325 wrapping first mol.: -71.52650 0.00000 35.76325 NSTEP = 2243000 TIME(PS) = 6486.000 TEMP(K) = 306.77 PRESS = -108.6 Etot = -11497.0956 EKtot = 2765.2183 EPtot = -14262.3139 BOND = 3.2559 ANGLE = 12.5325 DIHED = 17.3658 1-4 NB = 11.6272 1-4 EEL = 17.2100 VDWAALS = 2092.4572 EELEC = -16416.7623 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.7931 VIRIAL = 1483.0277 VOLUME = 45741.7838 Density = 0.9872 ------------------------------------------------------------------------------ wrapping first mol.: -71.49640 0.00000 35.74820 wrapping first mol.: -71.49640 0.00000 35.74820 NSTEP = 2244000 TIME(PS) = 6488.000 TEMP(K) = 296.26 PRESS = -222.2 Etot = -11613.2065 EKtot = 2670.4434 EPtot = -14283.6499 BOND = 3.1334 ANGLE = 17.6816 DIHED = 17.2858 1-4 NB = 12.8588 1-4 EEL = 17.1781 VDWAALS = 2076.4974 EELEC = -16428.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.5886 VIRIAL = 1543.7534 VOLUME = 45684.2845 Density = 0.9885 ------------------------------------------------------------------------------ wrapping first mol.: -71.50257 0.00000 35.75129 wrapping first mol.: -71.50257 0.00000 35.75129 NSTEP = 2245000 TIME(PS) = 6490.000 TEMP(K) = 297.88 PRESS = -263.7 Etot = -11611.5173 EKtot = 2685.0745 EPtot = -14296.5918 BOND = 6.8731 ANGLE = 17.1284 DIHED = 17.9431 1-4 NB = 12.3244 1-4 EEL = 18.7812 VDWAALS = 2072.9276 EELEC = -16442.5694 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.8535 VIRIAL = 1592.9818 VOLUME = 45696.2018 Density = 0.9882 ------------------------------------------------------------------------------ wrapping first mol.: -71.55789 0.00000 35.77894 wrapping first mol.: -71.55789 0.00000 35.77894 NSTEP = 2246000 TIME(PS) = 6492.000 TEMP(K) = 293.71 PRESS = -533.7 Etot = -11642.2976 EKtot = 2647.4907 EPtot = -14289.7883 BOND = 7.2606 ANGLE = 16.9166 DIHED = 17.7365 1-4 NB = 8.7585 1-4 EEL = 16.9815 VDWAALS = 2025.8177 EELEC = -16383.2597 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.9573 VIRIAL = 1843.7795 VOLUME = 45802.8909 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -71.69583 0.00000 35.84791 wrapping first mol.: -71.69583 0.00000 35.84791 NSTEP = 2247000 TIME(PS) = 6494.000 TEMP(K) = 302.17 PRESS = 471.6 Etot = -11522.1410 EKtot = 2723.7397 EPtot = -14245.8807 BOND = 7.6992 ANGLE = 13.5593 DIHED = 17.8228 1-4 NB = 14.3498 1-4 EEL = 17.5457 VDWAALS = 2202.7802 EELEC = -16519.6378 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.4978 VIRIAL = 876.4456 VOLUME = 46066.2187 Density = 0.9803 ------------------------------------------------------------------------------ wrapping first mol.: -71.64115 0.00000 35.82057 wrapping first mol.: -71.64115 0.00000 35.82057 NSTEP = 2248000 TIME(PS) = 6496.000 TEMP(K) = 301.36 PRESS = -354.0 Etot = -11490.3860 EKtot = 2716.4399 EPtot = -14206.8259 BOND = 3.9488 ANGLE = 17.7048 DIHED = 17.4706 1-4 NB = 10.8480 1-4 EEL = 16.9612 VDWAALS = 2044.2571 EELEC = -16318.0164 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.8338 VIRIAL = 1696.0966 VOLUME = 45962.5942 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -71.52023 0.00000 35.76011 wrapping first mol.: -71.52023 0.00000 35.76011 NSTEP = 2249000 TIME(PS) = 6498.000 TEMP(K) = 300.72 PRESS = -19.9 Etot = -11581.3175 EKtot = 2710.6951 EPtot = -14292.0126 BOND = 3.4585 ANGLE = 19.3326 DIHED = 18.1511 1-4 NB = 10.8034 1-4 EEL = 16.9958 VDWAALS = 2111.6709 EELEC = -16472.4249 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1397.6857 VIRIAL = 1417.3111 VOLUME = 45729.5693 Density = 0.9875 ------------------------------------------------------------------------------ wrapping first mol.: -71.56206 0.00000 35.78103 wrapping first mol.: -71.56206 0.00000 35.78103 NSTEP = 2250000 TIME(PS) = 6500.000 TEMP(K) = 306.34 PRESS = 214.3 Etot = -11526.8890 EKtot = 2761.3108 EPtot = -14288.1998 BOND = 2.4002 ANGLE = 9.6004 DIHED = 17.8349 1-4 NB = 12.9492 1-4 EEL = 17.0724 VDWAALS = 2152.9166 EELEC = -16500.9736 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.3713 VIRIAL = 1159.4499 VOLUME = 45809.3800 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -71.60755 0.00000 35.80378 wrapping first mol.: -71.60755 0.00000 35.80378 NSTEP = 2251000 TIME(PS) = 6502.000 TEMP(K) = 300.96 PRESS = 61.1 Etot = -11603.1401 EKtot = 2712.8000 EPtot = -14315.9401 BOND = 4.0588 ANGLE = 17.8569 DIHED = 18.5689 1-4 NB = 13.9730 1-4 EEL = 15.4250 VDWAALS = 2155.9251 EELEC = -16541.7478 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.7813 VIRIAL = 1303.2021 VOLUME = 45897.1105 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -71.57957 0.00000 35.78979 wrapping first mol.: -71.57957 0.00000 35.78979 NSTEP = 2252000 TIME(PS) = 6504.000 TEMP(K) = 303.58 PRESS = 221.1 Etot = -11596.0342 EKtot = 2736.4727 EPtot = -14332.5069 BOND = 3.5960 ANGLE = 13.1037 DIHED = 17.8853 1-4 NB = 10.6356 1-4 EEL = 16.8053 VDWAALS = 2174.6054 EELEC = -16569.1381 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.9351 VIRIAL = 1145.0759 VOLUME = 45843.0044 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -71.63683 0.00000 35.81841 wrapping first mol.: -71.63683 0.00000 35.81841 NSTEP = 2253000 TIME(PS) = 6506.000 TEMP(K) = 308.55 PRESS = -441.6 Etot = -11486.0110 EKtot = 2781.2334 EPtot = -14267.2444 BOND = 3.6983 ANGLE = 13.9043 DIHED = 17.4938 1-4 NB = 13.1303 1-4 EEL = 16.0869 VDWAALS = 2028.0232 EELEC = -16359.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1413.1435 VIRIAL = 1851.3014 VOLUME = 45954.4563 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -71.58617 0.00000 35.79309 wrapping first mol.: -71.58617 0.00000 35.79309 NSTEP = 2254000 TIME(PS) = 6508.000 TEMP(K) = 305.98 PRESS = 236.1 Etot = -11519.8405 EKtot = 2758.1162 EPtot = -14277.9567 BOND = 5.3284 ANGLE = 14.6688 DIHED = 17.7883 1-4 NB = 10.6846 1-4 EEL = 17.6333 VDWAALS = 2153.6783 EELEC = -16497.7384 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1352.5983 VIRIAL = 1118.8576 VOLUME = 45855.6504 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -71.57332 0.00000 35.78666 wrapping first mol.: -71.57332 0.00000 35.78666 NSTEP = 2255000 TIME(PS) = 6510.000 TEMP(K) = 295.71 PRESS = 121.0 Etot = -11566.6490 EKtot = 2665.5200 EPtot = -14232.1690 BOND = 4.6852 ANGLE = 15.8818 DIHED = 17.3065 1-4 NB = 10.9793 1-4 EEL = 17.2882 VDWAALS = 2113.2284 EELEC = -16411.5383 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1313.5836 VIRIAL = 1193.8077 VOLUME = 45831.1920 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -71.58076 0.00000 35.79038 wrapping first mol.: -71.58076 0.00000 35.79038 NSTEP = 2256000 TIME(PS) = 6512.000 TEMP(K) = 305.90 PRESS = 347.2 Etot = -11379.0545 EKtot = 2757.3354 EPtot = -14136.3900 BOND = 4.9283 ANGLE = 12.8637 DIHED = 17.5791 1-4 NB = 10.7781 1-4 EEL = 17.6960 VDWAALS = 2138.8987 EELEC = -16339.1337 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1318.1036 VIRIAL = 974.4053 VOLUME = 45845.0227 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -71.62834 0.00000 35.81417 wrapping first mol.: -71.62834 0.00000 35.81417 NSTEP = 2257000 TIME(PS) = 6514.000 TEMP(K) = 301.22 PRESS = 20.3 Etot = -11456.0350 EKtot = 2715.1946 EPtot = -14171.2296 BOND = 5.1079 ANGLE = 14.7233 DIHED = 20.1886 1-4 NB = 13.1962 1-4 EEL = 16.6679 VDWAALS = 2077.8568 EELEC = -16318.9703 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.0797 VIRIAL = 1334.9585 VOLUME = 45937.1751 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -71.59949 0.00000 35.79975 wrapping first mol.: -71.59949 0.00000 35.79975 NSTEP = 2258000 TIME(PS) = 6516.000 TEMP(K) = 303.21 PRESS = -33.4 Etot = -11549.1783 EKtot = 2733.0642 EPtot = -14282.2425 BOND = 5.3706 ANGLE = 15.7393 DIHED = 18.7588 1-4 NB = 10.8433 1-4 EEL = 17.7347 VDWAALS = 2139.5364 EELEC = -16490.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1296.3663 VIRIAL = 1329.5018 VOLUME = 45881.8108 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -71.56371 0.00000 35.78186 wrapping first mol.: -71.56371 0.00000 35.78186 NSTEP = 2259000 TIME(PS) = 6518.000 TEMP(K) = 307.20 PRESS = -470.5 Etot = -11540.3188 EKtot = 2769.0959 EPtot = -14309.4147 BOND = 8.2185 ANGLE = 14.3170 DIHED = 17.0305 1-4 NB = 10.3696 1-4 EEL = 15.7331 VDWAALS = 2032.7867 EELEC = -16407.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1383.1787 VIRIAL = 1848.6275 VOLUME = 45813.9473 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -71.59719 0.00000 35.79859 wrapping first mol.: -71.59719 0.00000 35.79859 NSTEP = 2260000 TIME(PS) = 6520.000 TEMP(K) = 301.83 PRESS = 445.7 Etot = -11506.1490 EKtot = 2720.6973 EPtot = -14226.8463 BOND = 3.9652 ANGLE = 22.2026 DIHED = 18.3342 1-4 NB = 11.6083 1-4 EEL = 16.0811 VDWAALS = 2196.7455 EELEC = -16495.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.4774 VIRIAL = 925.0460 VOLUME = 45876.3944 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -71.51210 0.00000 35.75605 wrapping first mol.: -71.51210 0.00000 35.75605 NSTEP = 2261000 TIME(PS) = 6522.000 TEMP(K) = 289.88 PRESS = 14.1 Etot = -11705.3860 EKtot = 2612.9116 EPtot = -14318.2976 BOND = 4.3481 ANGLE = 9.6736 DIHED = 18.2791 1-4 NB = 13.5933 1-4 EEL = 15.5854 VDWAALS = 2146.0926 EELEC = -16525.8695 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.7900 VIRIAL = 1302.8975 VOLUME = 45713.9054 Density = 0.9878 ------------------------------------------------------------------------------ wrapping first mol.: -71.63802 0.00000 35.81901 wrapping first mol.: -71.63802 0.00000 35.81901 NSTEP = 2262000 TIME(PS) = 6524.000 TEMP(K) = 303.12 PRESS = 502.5 Etot = -11586.9643 EKtot = 2732.3374 EPtot = -14319.3017 BOND = 4.6224 ANGLE = 11.0468 DIHED = 18.2281 1-4 NB = 10.0422 1-4 EEL = 15.9839 VDWAALS = 2239.6585 EELEC = -16618.8836 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.9495 VIRIAL = 872.4045 VOLUME = 45954.8175 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -71.69068 0.00000 35.84534 wrapping first mol.: -71.69068 0.00000 35.84534 NSTEP = 2263000 TIME(PS) = 6526.000 TEMP(K) = 297.73 PRESS = 180.1 Etot = -11572.3352 EKtot = 2683.6709 EPtot = -14256.0061 BOND = 3.4648 ANGLE = 15.1234 DIHED = 18.4624 1-4 NB = 11.3329 1-4 EEL = 16.5734 VDWAALS = 2163.6855 EELEC = -16484.6486 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.3878 VIRIAL = 1129.3125 VOLUME = 46056.8971 Density = 0.9805 ------------------------------------------------------------------------------ wrapping first mol.: -71.56165 0.00000 35.78082 wrapping first mol.: -71.56165 0.00000 35.78082 NSTEP = 2264000 TIME(PS) = 6528.000 TEMP(K) = 296.92 PRESS = -465.8 Etot = -11650.5913 EKtot = 2676.3735 EPtot = -14326.9648 BOND = 4.4835 ANGLE = 14.3648 DIHED = 18.0548 1-4 NB = 12.7677 1-4 EEL = 16.4634 VDWAALS = 2056.2192 EELEC = -16449.3182 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.7072 VIRIAL = 1807.4586 VOLUME = 45809.9711 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -71.66141 0.00000 35.83071 wrapping first mol.: -71.66141 0.00000 35.83071 NSTEP = 2265000 TIME(PS) = 6530.000 TEMP(K) = 301.02 PRESS = -37.3 Etot = -11659.2774 EKtot = 2713.3772 EPtot = -14372.6546 BOND = 4.0941 ANGLE = 15.3221 DIHED = 17.6930 1-4 NB = 13.2016 1-4 EEL = 15.7142 VDWAALS = 2158.2321 EELEC = -16596.9117 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.6796 VIRIAL = 1384.7285 VOLUME = 46000.9576 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: -71.58603 0.00000 35.79302 wrapping first mol.: -71.58603 0.00000 35.79302 NSTEP = 2266000 TIME(PS) = 6532.000 TEMP(K) = 300.40 PRESS = 217.8 Etot = -11542.3280 EKtot = 2707.7529 EPtot = -14250.0810 BOND = 6.1472 ANGLE = 21.6797 DIHED = 18.0907 1-4 NB = 11.5354 1-4 EEL = 17.9029 VDWAALS = 2159.6127 EELEC = -16485.0496 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.4673 VIRIAL = 1148.7849 VOLUME = 45855.4190 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -71.64379 0.00000 35.82190 wrapping first mol.: -71.64379 0.00000 35.82190 NSTEP = 2267000 TIME(PS) = 6534.000 TEMP(K) = 303.56 PRESS = -411.6 Etot = -11632.9718 EKtot = 2736.2700 EPtot = -14369.2418 BOND = 4.4324 ANGLE = 15.3541 DIHED = 19.5457 1-4 NB = 11.9113 1-4 EEL = 16.4649 VDWAALS = 2080.4945 EELEC = -16517.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1372.3054 VIRIAL = 1780.8068 VOLUME = 45967.7973 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -71.71905 0.00000 35.85952 wrapping first mol.: -71.71905 0.00000 35.85952 NSTEP = 2268000 TIME(PS) = 6536.000 TEMP(K) = 291.26 PRESS = 93.7 Etot = -11690.7242 EKtot = 2625.3987 EPtot = -14316.1229 BOND = 6.2812 ANGLE = 17.9069 DIHED = 17.6292 1-4 NB = 10.7965 1-4 EEL = 18.7094 VDWAALS = 2168.2085 EELEC = -16555.6546 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.6966 VIRIAL = 1229.4009 VOLUME = 46111.7701 Density = 0.9793 ------------------------------------------------------------------------------ wrapping first mol.: -71.72703 0.00000 35.86352 wrapping first mol.: -71.72703 0.00000 35.86352 NSTEP = 2269000 TIME(PS) = 6538.000 TEMP(K) = 296.76 PRESS = -124.4 Etot = -11605.5274 EKtot = 2674.9658 EPtot = -14280.4933 BOND = 7.0460 ANGLE = 12.8398 DIHED = 18.3665 1-4 NB = 10.8222 1-4 EEL = 16.2154 VDWAALS = 2108.2474 EELEC = -16454.0305 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.9050 VIRIAL = 1452.7907 VOLUME = 46127.6137 Density = 0.9790 ------------------------------------------------------------------------------ wrapping first mol.: -71.65676 0.00000 35.82838 wrapping first mol.: -71.65676 0.00000 35.82838 NSTEP = 2270000 TIME(PS) = 6540.000 TEMP(K) = 297.47 PRESS = -28.3 Etot = -11619.6410 EKtot = 2681.4072 EPtot = -14301.0482 BOND = 4.7738 ANGLE = 12.9501 DIHED = 17.3212 1-4 NB = 12.7452 1-4 EEL = 17.9096 VDWAALS = 2138.8565 EELEC = -16505.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.5964 VIRIAL = 1363.6727 VOLUME = 45991.9824 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: -71.58696 0.00000 35.79348 wrapping first mol.: -71.58696 0.00000 35.79348 NSTEP = 2271000 TIME(PS) = 6542.000 TEMP(K) = 303.53 PRESS = -415.3 Etot = -11558.7894 EKtot = 2735.9880 EPtot = -14294.7774 BOND = 3.7464 ANGLE = 13.0776 DIHED = 18.9718 1-4 NB = 12.3254 1-4 EEL = 17.6576 VDWAALS = 2040.7476 EELEC = -16401.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.0403 VIRIAL = 1755.2422 VOLUME = 45858.4984 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -71.71522 0.00000 35.85761 wrapping first mol.: -71.71522 0.00000 35.85761 NSTEP = 2272000 TIME(PS) = 6544.000 TEMP(K) = 302.22 PRESS = 77.4 Etot = -11486.1553 EKtot = 2724.1372 EPtot = -14210.2925 BOND = 7.1647 ANGLE = 15.7823 DIHED = 16.8281 1-4 NB = 14.0292 1-4 EEL = 17.9426 VDWAALS = 2119.3639 EELEC = -16401.4033 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1390.7220 VIRIAL = 1313.6489 VOLUME = 46104.4199 Density = 0.9795 ------------------------------------------------------------------------------ wrapping first mol.: -71.60333 0.00000 35.80167 wrapping first mol.: -71.60333 0.00000 35.80167 NSTEP = 2273000 TIME(PS) = 6546.000 TEMP(K) = 295.93 PRESS = -25.1 Etot = -11671.8466 EKtot = 2667.4702 EPtot = -14339.3168 BOND = 1.6079 ANGLE = 12.1742 DIHED = 17.2281 1-4 NB = 12.1690 1-4 EEL = 16.7436 VDWAALS = 2140.9790 EELEC = -16540.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.0455 VIRIAL = 1336.9297 VOLUME = 45889.1703 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -71.66880 0.00000 35.83440 wrapping first mol.: -71.66880 0.00000 35.83440 NSTEP = 2274000 TIME(PS) = 6548.000 TEMP(K) = 303.71 PRESS = -73.2 Etot = -11491.9364 EKtot = 2737.6021 EPtot = -14229.5385 BOND = 6.0289 ANGLE = 13.8082 DIHED = 18.6029 1-4 NB = 12.0884 1-4 EEL = 16.4608 VDWAALS = 2114.1253 EELEC = -16410.6530 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.2405 VIRIAL = 1418.9388 VOLUME = 46015.2625 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -71.66709 0.00000 35.83354 wrapping first mol.: -71.66709 0.00000 35.83354 NSTEP = 2275000 TIME(PS) = 6550.000 TEMP(K) = 303.62 PRESS = -429.6 Etot = -11567.8506 EKtot = 2736.7637 EPtot = -14304.6143 BOND = 6.8572 ANGLE = 18.4504 DIHED = 18.1184 1-4 NB = 10.6178 1-4 EEL = 17.6452 VDWAALS = 2062.0662 EELEC = -16438.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.5215 VIRIAL = 1749.3653 VOLUME = 46012.6928 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -71.61797 0.00000 35.80899 wrapping first mol.: -71.61797 0.00000 35.80899 NSTEP = 2276000 TIME(PS) = 6552.000 TEMP(K) = 289.18 PRESS = -22.9 Etot = -11721.0731 EKtot = 2606.6526 EPtot = -14327.7257 BOND = 5.0864 ANGLE = 16.5260 DIHED = 18.2277 1-4 NB = 13.3348 1-4 EEL = 18.4445 VDWAALS = 2143.5408 EELEC = -16542.8859 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1289.0950 VIRIAL = 1311.7774 VOLUME = 45917.3185 Density = 0.9835 ------------------------------------------------------------------------------ wrapping first mol.: -71.68349 0.00000 35.84175 wrapping first mol.: -71.68349 0.00000 35.84175 NSTEP = 2277000 TIME(PS) = 6554.000 TEMP(K) = 306.27 PRESS = 2.9 Etot = -11409.0983 EKtot = 2760.6953 EPtot = -14169.7936 BOND = 8.2151 ANGLE = 14.8934 DIHED = 18.1547 1-4 NB = 9.4006 1-4 EEL = 15.8301 VDWAALS = 2076.2697 EELEC = -16312.5572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.8545 VIRIAL = 1360.9756 VOLUME = 46043.4111 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: -71.68772 0.00000 35.84386 wrapping first mol.: -71.68772 0.00000 35.84386 NSTEP = 2278000 TIME(PS) = 6556.000 TEMP(K) = 302.11 PRESS = -124.8 Etot = -11571.7933 EKtot = 2723.2317 EPtot = -14295.0250 BOND = 4.4557 ANGLE = 15.1835 DIHED = 17.4314 1-4 NB = 10.4067 1-4 EEL = 15.8438 VDWAALS = 2112.2254 EELEC = -16470.5716 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1335.2788 VIRIAL = 1459.4176 VOLUME = 46051.8238 Density = 0.9806 ------------------------------------------------------------------------------ wrapping first mol.: -71.64030 0.00000 35.82015 wrapping first mol.: -71.64030 0.00000 35.82015 NSTEP = 2279000 TIME(PS) = 6558.000 TEMP(K) = 305.16 PRESS = -179.5 Etot = -11563.0855 EKtot = 2750.6392 EPtot = -14313.7246 BOND = 4.4815 ANGLE = 13.9449 DIHED = 18.6723 1-4 NB = 10.5252 1-4 EEL = 15.7108 VDWAALS = 2096.1159 EELEC = -16473.1753 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.1572 VIRIAL = 1547.3161 VOLUME = 45960.5964 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -71.64832 0.00000 35.82416 wrapping first mol.: -71.64832 0.00000 35.82416 NSTEP = 2280000 TIME(PS) = 6560.000 TEMP(K) = 299.50 PRESS = -123.9 Etot = -11549.3979 EKtot = 2699.6462 EPtot = -14249.0441 BOND = 5.0080 ANGLE = 14.4452 DIHED = 18.3393 1-4 NB = 13.0042 1-4 EEL = 15.3781 VDWAALS = 2089.5425 EELEC = -16404.7614 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.8341 VIRIAL = 1484.7854 VOLUME = 45975.9205 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -71.72743 0.00000 35.86371 wrapping first mol.: -71.72743 0.00000 35.86371 NSTEP = 2281000 TIME(PS) = 6562.000 TEMP(K) = 290.85 PRESS = 3.5 Etot = -11671.9546 EKtot = 2621.7185 EPtot = -14293.6731 BOND = 5.1913 ANGLE = 11.3816 DIHED = 18.6184 1-4 NB = 13.3526 1-4 EEL = 17.5901 VDWAALS = 2135.7405 EELEC = -16495.5476 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.4658 VIRIAL = 1361.9484 VOLUME = 46128.1153 Density = 0.9790 ------------------------------------------------------------------------------ wrapping first mol.: -71.62468 0.00000 35.81234 wrapping first mol.: -71.62468 0.00000 35.81234 NSTEP = 2282000 TIME(PS) = 6564.000 TEMP(K) = 300.05 PRESS = 175.5 Etot = -11549.8230 EKtot = 2704.5869 EPtot = -14254.4099 BOND = 5.5841 ANGLE = 15.8426 DIHED = 17.9645 1-4 NB = 11.0463 1-4 EEL = 16.9736 VDWAALS = 2167.9085 EELEC = -16489.7296 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.4227 VIRIAL = 1152.3854 VOLUME = 45929.8166 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -71.69792 0.00000 35.84896 wrapping first mol.: -71.69792 0.00000 35.84896 NSTEP = 2283000 TIME(PS) = 6566.000 TEMP(K) = 302.21 PRESS = 362.7 Etot = -11516.2003 EKtot = 2724.0723 EPtot = -14240.2725 BOND = 7.3093 ANGLE = 13.9698 DIHED = 18.3651 1-4 NB = 11.4884 1-4 EEL = 15.2407 VDWAALS = 2178.4377 EELEC = -16485.0835 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.7446 VIRIAL = 973.9655 VOLUME = 46070.4814 Density = 0.9802 ------------------------------------------------------------------------------ wrapping first mol.: -71.66616 0.00000 35.83308 wrapping first mol.: -71.66616 0.00000 35.83308 NSTEP = 2284000 TIME(PS) = 6568.000 TEMP(K) = 300.44 PRESS = -0.5 Etot = -11466.2113 EKtot = 2708.1440 EPtot = -14174.3553 BOND = 5.7486 ANGLE = 17.1818 DIHED = 17.7390 1-4 NB = 10.5287 1-4 EEL = 16.2544 VDWAALS = 2092.3257 EELEC = -16334.1335 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.2494 VIRIAL = 1357.6980 VOLUME = 46010.0247 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -71.72959 0.00000 35.86480 wrapping first mol.: -71.72959 0.00000 35.86480 NSTEP = 2285000 TIME(PS) = 6570.000 TEMP(K) = 290.04 PRESS = -235.8 Etot = -11637.7503 EKtot = 2614.4329 EPtot = -14252.1832 BOND = 7.1031 ANGLE = 19.9748 DIHED = 17.9225 1-4 NB = 11.2277 1-4 EEL = 15.7304 VDWAALS = 2096.6859 EELEC = -16420.8276 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.5646 VIRIAL = 1556.4403 VOLUME = 46132.7864 Density = 0.9789 ------------------------------------------------------------------------------ wrapping first mol.: -71.67837 0.00000 35.83918 wrapping first mol.: -71.67837 0.00000 35.83918 NSTEP = 2286000 TIME(PS) = 6572.000 TEMP(K) = 298.47 PRESS = 215.8 Etot = -11670.4021 EKtot = 2690.3372 EPtot = -14360.7393 BOND = 5.8028 ANGLE = 20.2911 DIHED = 18.3571 1-4 NB = 10.7580 1-4 EEL = 16.7503 VDWAALS = 2209.8223 EELEC = -16642.5208 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.5569 VIRIAL = 1132.0559 VOLUME = 46033.0981 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: -71.66707 0.00000 35.83354 wrapping first mol.: -71.66707 0.00000 35.83354 NSTEP = 2287000 TIME(PS) = 6574.000 TEMP(K) = 302.70 PRESS = -94.9 Etot = -11516.6920 EKtot = 2728.5237 EPtot = -14245.2157 BOND = 4.2760 ANGLE = 14.0084 DIHED = 17.9468 1-4 NB = 13.4011 1-4 EEL = 16.2997 VDWAALS = 2101.7856 EELEC = -16412.9333 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.5816 VIRIAL = 1420.9099 VOLUME = 46011.9710 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -71.55890 0.00000 35.77945 wrapping first mol.: -71.55890 0.00000 35.77945 NSTEP = 2288000 TIME(PS) = 6576.000 TEMP(K) = 295.98 PRESS = 178.5 Etot = -11623.5953 EKtot = 2667.9275 EPtot = -14291.5228 BOND = 5.4308 ANGLE = 12.5041 DIHED = 17.2665 1-4 NB = 12.4087 1-4 EEL = 16.6097 VDWAALS = 2170.9112 EELEC = -16526.6537 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.0356 VIRIAL = 1160.5428 VOLUME = 45803.3777 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -71.56863 0.00000 35.78432 wrapping first mol.: -71.56863 0.00000 35.78432 NSTEP = 2289000 TIME(PS) = 6578.000 TEMP(K) = 299.10 PRESS = 463.4 Etot = -11582.6738 EKtot = 2696.0176 EPtot = -14278.6913 BOND = 4.8096 ANGLE = 14.6165 DIHED = 17.8097 1-4 NB = 10.2435 1-4 EEL = 16.9576 VDWAALS = 2210.2103 EELEC = -16553.3385 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.8914 VIRIAL = 882.4567 VOLUME = 45821.4889 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -71.68017 0.00000 35.84009 wrapping first mol.: -71.68017 0.00000 35.84009 NSTEP = 2290000 TIME(PS) = 6580.000 TEMP(K) = 303.34 PRESS = -111.9 Etot = -11475.7538 EKtot = 2734.2388 EPtot = -14209.9925 BOND = 4.6747 ANGLE = 11.9082 DIHED = 18.2025 1-4 NB = 11.9917 1-4 EEL = 17.1602 VDWAALS = 2080.1896 EELEC = -16354.1194 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.6253 VIRIAL = 1438.8326 VOLUME = 46037.2475 Density = 0.9809 ------------------------------------------------------------------------------ wrapping first mol.: -71.73777 0.00000 35.86888 wrapping first mol.: -71.73777 0.00000 35.86888 NSTEP = 2291000 TIME(PS) = 6582.000 TEMP(K) = 299.45 PRESS = -200.1 Etot = -11556.8212 EKtot = 2699.2097 EPtot = -14256.0309 BOND = 5.2092 ANGLE = 13.6792 DIHED = 18.1805 1-4 NB = 9.9524 1-4 EEL = 16.9385 VDWAALS = 2065.1306 EELEC = -16385.1213 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.3303 VIRIAL = 1560.6797 VOLUME = 46148.4861 Density = 0.9785 ------------------------------------------------------------------------------ wrapping first mol.: -71.74941 0.00000 35.87471 wrapping first mol.: -71.74941 0.00000 35.87471 NSTEP = 2292000 TIME(PS) = 6584.000 TEMP(K) = 302.74 PRESS = 27.6 Etot = -11468.1305 EKtot = 2728.8777 EPtot = -14197.0082 BOND = 6.7618 ANGLE = 17.0231 DIHED = 16.9091 1-4 NB = 12.2875 1-4 EEL = 17.1407 VDWAALS = 2114.9191 EELEC = -16382.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.8459 VIRIAL = 1316.3366 VOLUME = 46170.4982 Density = 0.9781 ------------------------------------------------------------------------------ wrapping first mol.: -71.69061 0.00000 35.84530 wrapping first mol.: -71.69061 0.00000 35.84530 NSTEP = 2293000 TIME(PS) = 6586.000 TEMP(K) = 307.02 PRESS = -271.9 Etot = -11552.8965 EKtot = 2767.4521 EPtot = -14320.3487 BOND = 3.4844 ANGLE = 14.4663 DIHED = 17.4444 1-4 NB = 12.4312 1-4 EEL = 18.0613 VDWAALS = 2098.8649 EELEC = -16485.1012 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.9790 VIRIAL = 1629.3676 VOLUME = 46057.6781 Density = 0.9805 ------------------------------------------------------------------------------ wrapping first mol.: -71.69307 0.00000 35.84653 wrapping first mol.: -71.69307 0.00000 35.84653 NSTEP = 2294000 TIME(PS) = 6588.000 TEMP(K) = 303.99 PRESS = 151.9 Etot = -11465.1862 EKtot = 2740.1636 EPtot = -14205.3498 BOND = 4.7209 ANGLE = 13.5403 DIHED = 17.3109 1-4 NB = 12.0572 1-4 EEL = 16.6406 VDWAALS = 2140.2685 EELEC = -16409.8882 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.1279 VIRIAL = 1187.0553 VOLUME = 46061.5536 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -71.62099 0.00000 35.81049 wrapping first mol.: -71.62099 0.00000 35.81049 NSTEP = 2295000 TIME(PS) = 6590.000 TEMP(K) = 300.44 PRESS = -306.4 Etot = -11598.2470 EKtot = 2708.1621 EPtot = -14306.4091 BOND = 3.2680 ANGLE = 13.9050 DIHED = 18.1677 1-4 NB = 10.0669 1-4 EEL = 16.5050 VDWAALS = 2078.1157 EELEC = -16446.4373 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1321.1501 VIRIAL = 1624.9958 VOLUME = 45923.7053 Density = 0.9833 ------------------------------------------------------------------------------ wrapping first mol.: -71.62746 0.00000 35.81373 wrapping first mol.: -71.62746 0.00000 35.81373 NSTEP = 2296000 TIME(PS) = 6592.000 TEMP(K) = 302.76 PRESS = -260.2 Etot = -11632.4011 EKtot = 2729.0139 EPtot = -14361.4150 BOND = 4.7582 ANGLE = 13.5323 DIHED = 17.7310 1-4 NB = 10.6238 1-4 EEL = 16.5395 VDWAALS = 2112.1757 EELEC = -16536.7755 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.1892 VIRIAL = 1628.2173 VOLUME = 45936.0660 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -71.67176 0.00000 35.83588 wrapping first mol.: -71.67176 0.00000 35.83588 NSTEP = 2297000 TIME(PS) = 6594.000 TEMP(K) = 303.68 PRESS = 244.0 Etot = -11591.4487 EKtot = 2737.3271 EPtot = -14328.7758 BOND = 3.6735 ANGLE = 13.8020 DIHED = 17.4757 1-4 NB = 14.8427 1-4 EEL = 18.3106 VDWAALS = 2202.3269 EELEC = -16599.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.6855 VIRIAL = 1100.2785 VOLUME = 46020.3107 Density = 0.9813 ------------------------------------------------------------------------------ wrapping first mol.: -71.64099 0.00000 35.82049 wrapping first mol.: -71.64099 0.00000 35.82049 NSTEP = 2298000 TIME(PS) = 6596.000 TEMP(K) = 309.57 PRESS = -306.4 Etot = -11432.8171 EKtot = 2790.4360 EPtot = -14223.2532 BOND = 5.1683 ANGLE = 11.1325 DIHED = 18.6662 1-4 NB = 12.2140 1-4 EEL = 17.8862 VDWAALS = 2036.5012 EELEC = -16324.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1405.4974 VIRIAL = 1709.5283 VOLUME = 45962.1860 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -71.66005 0.00000 35.83003 wrapping first mol.: -71.66005 0.00000 35.83003 NSTEP = 2299000 TIME(PS) = 6598.000 TEMP(K) = 299.17 PRESS = 172.4 Etot = -11547.6681 EKtot = 2696.6738 EPtot = -14244.3420 BOND = 5.6774 ANGLE = 20.5877 DIHED = 18.5528 1-4 NB = 11.3346 1-4 EEL = 17.9812 VDWAALS = 2144.6491 EELEC = -16463.1247 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.2014 VIRIAL = 1131.9706 VOLUME = 45997.9058 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: -71.65079 0.00000 35.82540 wrapping first mol.: -71.65079 0.00000 35.82540 NSTEP = 2300000 TIME(PS) = 6600.000 TEMP(K) = 297.56 PRESS = -83.1 Etot = -11557.9831 EKtot = 2682.2046 EPtot = -14240.1877 BOND = 5.7612 ANGLE = 14.9386 DIHED = 18.2299 1-4 NB = 11.0504 1-4 EEL = 17.5901 VDWAALS = 2100.5140 EELEC = -16408.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.5370 VIRIAL = 1422.0601 VOLUME = 45980.5959 Density = 0.9821 ------------------------------------------------------------------------------ wrapping first mol.: -71.60387 0.00000 35.80193 wrapping first mol.: -71.60387 0.00000 35.80193 NSTEP = 2301000 TIME(PS) = 6602.000 TEMP(K) = 296.23 PRESS = 412.3 Etot = -11638.3414 EKtot = 2670.1526 EPtot = -14308.4940 BOND = 5.9755 ANGLE = 13.8606 DIHED = 18.6544 1-4 NB = 11.3271 1-4 EEL = 17.0938 VDWAALS = 2220.8283 EELEC = -16596.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.5542 VIRIAL = 895.0216 VOLUME = 45889.3079 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -71.58620 0.00000 35.79310 wrapping first mol.: -71.58620 0.00000 35.79310 NSTEP = 2302000 TIME(PS) = 6604.000 TEMP(K) = 308.98 PRESS = 139.5 Etot = -11414.4224 EKtot = 2785.1338 EPtot = -14199.5562 BOND = 4.6935 ANGLE = 14.9493 DIHED = 17.9883 1-4 NB = 12.5812 1-4 EEL = 16.8944 VDWAALS = 2111.8558 EELEC = -16378.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1392.5864 VIRIAL = 1254.4201 VOLUME = 45855.8998 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -71.72378 0.00000 35.86189 wrapping first mol.: -71.72378 0.00000 35.86189 NSTEP = 2303000 TIME(PS) = 6606.000 TEMP(K) = 300.00 PRESS = -196.6 Etot = -11554.5483 EKtot = 2704.1541 EPtot = -14258.7023 BOND = 3.4578 ANGLE = 15.5757 DIHED = 17.6088 1-4 NB = 11.2993 1-4 EEL = 17.2216 VDWAALS = 2088.2295 EELEC = -16412.0950 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.4324 VIRIAL = 1550.2446 VOLUME = 46121.4948 Density = 0.9791 ------------------------------------------------------------------------------ wrapping first mol.: -71.65235 0.00000 35.82617 wrapping first mol.: -71.65235 0.00000 35.82617 NSTEP = 2304000 TIME(PS) = 6608.000 TEMP(K) = 305.17 PRESS = -350.9 Etot = -11584.7683 EKtot = 2750.7410 EPtot = -14335.5093 BOND = 11.7314 ANGLE = 17.2925 DIHED = 18.0846 1-4 NB = 9.9427 1-4 EEL = 17.3548 VDWAALS = 2082.2577 EELEC = -16492.1730 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.7905 VIRIAL = 1728.2263 VOLUME = 45984.1401 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -71.69048 0.00000 35.84524 wrapping first mol.: -71.69048 0.00000 35.84524 NSTEP = 2305000 TIME(PS) = 6610.000 TEMP(K) = 297.26 PRESS = 354.4 Etot = -11547.5329 EKtot = 2679.4600 EPtot = -14226.9928 BOND = 2.9800 ANGLE = 13.3676 DIHED = 16.7405 1-4 NB = 12.8032 1-4 EEL = 17.1170 VDWAALS = 2205.8208 EELEC = -16495.8218 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1303.0182 VIRIAL = 950.5962 VOLUME = 46056.1474 Density = 0.9805 ------------------------------------------------------------------------------ wrapping first mol.: -71.69851 0.00000 35.84925 wrapping first mol.: -71.69851 0.00000 35.84925 NSTEP = 2306000 TIME(PS) = 6612.000 TEMP(K) = 305.60 PRESS = -19.0 Etot = -11521.7237 EKtot = 2754.6309 EPtot = -14276.3545 BOND = 5.6926 ANGLE = 12.7366 DIHED = 17.8124 1-4 NB = 12.2079 1-4 EEL = 15.5534 VDWAALS = 2109.0684 EELEC = -16449.4259 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.5196 VIRIAL = 1385.4309 VOLUME = 46072.3858 Density = 0.9802 ------------------------------------------------------------------------------ wrapping first mol.: -71.61130 0.00000 35.80565 wrapping first mol.: -71.61130 0.00000 35.80565 NSTEP = 2307000 TIME(PS) = 6614.000 TEMP(K) = 300.22 PRESS = 458.5 Etot = -11612.9672 EKtot = 2706.1123 EPtot = -14319.0795 BOND = 4.5486 ANGLE = 12.4975 DIHED = 17.5294 1-4 NB = 10.5088 1-4 EEL = 16.8896 VDWAALS = 2234.4541 EELEC = -16615.5075 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.3596 VIRIAL = 898.9111 VOLUME = 45903.5038 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -71.78175 0.00000 35.89088 wrapping first mol.: -71.78175 0.00000 35.89088 NSTEP = 2308000 TIME(PS) = 6616.000 TEMP(K) = 303.66 PRESS = -152.0 Etot = -11534.4444 EKtot = 2737.1404 EPtot = -14271.5848 BOND = 4.1898 ANGLE = 15.6056 DIHED = 18.0734 1-4 NB = 12.0399 1-4 EEL = 16.5548 VDWAALS = 2112.4964 EELEC = -16450.5448 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1387.2143 VIRIAL = 1538.9626 VOLUME = 46233.3254 Density = 0.9767 ------------------------------------------------------------------------------ wrapping first mol.: -71.57804 0.00000 35.78902 wrapping first mol.: -71.57804 0.00000 35.78902 NSTEP = 2309000 TIME(PS) = 6618.000 TEMP(K) = 310.01 PRESS = -418.6 Etot = -11568.9963 EKtot = 2794.3711 EPtot = -14363.3673 BOND = 6.3332 ANGLE = 14.4139 DIHED = 18.2791 1-4 NB = 9.8519 1-4 EEL = 17.7496 VDWAALS = 2060.3475 EELEC = -16490.3425 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1400.9210 VIRIAL = 1815.2274 VOLUME = 45841.3692 Density = 0.9851 ------------------------------------------------------------------------------ wrapping first mol.: -71.64189 0.00000 35.82094 wrapping first mol.: -71.64189 0.00000 35.82094 NSTEP = 2310000 TIME(PS) = 6620.000 TEMP(K) = 302.02 PRESS = 262.5 Etot = -11540.9029 EKtot = 2722.3743 EPtot = -14263.2772 BOND = 4.7682 ANGLE = 15.8072 DIHED = 17.8207 1-4 NB = 10.4574 1-4 EEL = 15.7892 VDWAALS = 2157.9800 EELEC = -16485.8999 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.5756 VIRIAL = 1105.0501 VOLUME = 45962.7526 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -71.62429 0.00000 35.81214 wrapping first mol.: -71.62429 0.00000 35.81214 NSTEP = 2311000 TIME(PS) = 6622.000 TEMP(K) = 294.86 PRESS = 150.7 Etot = -11591.4264 EKtot = 2657.8081 EPtot = -14249.2345 BOND = 2.7462 ANGLE = 18.1216 DIHED = 17.5403 1-4 NB = 11.7027 1-4 EEL = 16.9651 VDWAALS = 2152.0281 EELEC = -16468.3385 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.7451 VIRIAL = 1166.3066 VOLUME = 45929.1109 Density = 0.9832 ------------------------------------------------------------------------------ wrapping first mol.: -71.60557 0.00000 35.80278 wrapping first mol.: -71.60557 0.00000 35.80278 NSTEP = 2312000 TIME(PS) = 6624.000 TEMP(K) = 300.42 PRESS = -411.0 Etot = -11556.5296 EKtot = 2707.9272 EPtot = -14264.4569 BOND = 4.8125 ANGLE = 14.7804 DIHED = 18.2643 1-4 NB = 13.9417 1-4 EEL = 16.8781 VDWAALS = 2020.5240 EELEC = -16353.6578 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.7844 VIRIAL = 1777.0838 VOLUME = 45894.2621 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -71.65243 0.00000 35.82621 wrapping first mol.: -71.65243 0.00000 35.82621 NSTEP = 2313000 TIME(PS) = 6626.000 TEMP(K) = 306.90 PRESS = 71.0 Etot = -11469.8746 EKtot = 2766.3931 EPtot = -14236.2676 BOND = 4.5057 ANGLE = 15.2191 DIHED = 18.5686 1-4 NB = 11.6929 1-4 EEL = 15.5963 VDWAALS = 2126.6851 EELEC = -16428.5354 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.5950 VIRIAL = 1299.0574 VOLUME = 45983.4357 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -71.73778 0.00000 35.86889 wrapping first mol.: -71.73778 0.00000 35.86889 NSTEP = 2314000 TIME(PS) = 6628.000 TEMP(K) = 299.97 PRESS = 183.4 Etot = -11621.5700 EKtot = 2703.9160 EPtot = -14325.4861 BOND = 7.1256 ANGLE = 11.0794 DIHED = 18.5974 1-4 NB = 12.0939 1-4 EEL = 16.9737 VDWAALS = 2204.0120 EELEC = -16595.3680 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1314.1512 VIRIAL = 1131.4208 VOLUME = 46147.7300 Density = 0.9785 ------------------------------------------------------------------------------ wrapping first mol.: -71.72740 0.00000 35.86370 wrapping first mol.: -71.72740 0.00000 35.86370 NSTEP = 2315000 TIME(PS) = 6630.000 TEMP(K) = 295.57 PRESS = 438.9 Etot = -11579.2339 EKtot = 2664.2205 EPtot = -14243.4543 BOND = 4.0722 ANGLE = 15.8528 DIHED = 17.0063 1-4 NB = 9.6976 1-4 EEL = 17.0729 VDWAALS = 2224.5922 EELEC = -16531.7483 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.6241 VIRIAL = 901.5147 VOLUME = 46127.1752 Density = 0.9790 ------------------------------------------------------------------------------ wrapping first mol.: -71.84025 0.00000 35.92013 wrapping first mol.: -71.84025 0.00000 35.92013 NSTEP = 2316000 TIME(PS) = 6632.000 TEMP(K) = 300.88 PRESS = -48.3 Etot = -11683.5049 EKtot = 2712.0703 EPtot = -14395.5752 BOND = 4.0645 ANGLE = 17.7968 DIHED = 18.8103 1-4 NB = 11.7022 1-4 EEL = 16.6679 VDWAALS = 2200.3375 EELEC = -16664.9543 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.2148 VIRIAL = 1378.5142 VOLUME = 46346.2388 Density = 0.9744 ------------------------------------------------------------------------------ wrapping first mol.: -71.76594 0.00000 35.88297 wrapping first mol.: -71.76594 0.00000 35.88297 NSTEP = 2317000 TIME(PS) = 6634.000 TEMP(K) = 284.17 PRESS = 234.6 Etot = -11744.2307 EKtot = 2561.5129 EPtot = -14305.7437 BOND = 6.0820 ANGLE = 14.3719 DIHED = 17.9637 1-4 NB = 9.5822 1-4 EEL = 15.2925 VDWAALS = 2223.4690 EELEC = -16592.5050 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1243.8847 VIRIAL = 1009.8908 VOLUME = 46201.9849 Density = 0.9774 ------------------------------------------------------------------------------ wrapping first mol.: -71.66903 0.00000 35.83452 wrapping first mol.: -71.66903 0.00000 35.83452 NSTEP = 2318000 TIME(PS) = 6636.000 TEMP(K) = 291.99 PRESS = -378.5 Etot = -11637.6800 EKtot = 2631.9958 EPtot = -14269.6759 BOND = 6.3354 ANGLE = 11.7719 DIHED = 17.8706 1-4 NB = 13.3161 1-4 EEL = 16.9002 VDWAALS = 2065.2993 EELEC = -16401.1694 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.8208 VIRIAL = 1695.8988 VOLUME = 46016.3310 Density = 0.9813 ------------------------------------------------------------------------------ wrapping first mol.: -71.61420 0.00000 35.80710 wrapping first mol.: -71.61420 0.00000 35.80710 NSTEP = 2319000 TIME(PS) = 6638.000 TEMP(K) = 302.25 PRESS = -106.1 Etot = -11561.6229 EKtot = 2724.4470 EPtot = -14286.0699 BOND = 7.4441 ANGLE = 14.4031 DIHED = 17.7554 1-4 NB = 11.0666 1-4 EEL = 15.7970 VDWAALS = 2090.9997 EELEC = -16443.5359 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1393.5579 VIRIAL = 1498.7719 VOLUME = 45910.2340 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -71.61067 0.00000 35.80533 wrapping first mol.: -71.61067 0.00000 35.80533 NSTEP = 2320000 TIME(PS) = 6640.000 TEMP(K) = 306.88 PRESS = 232.1 Etot = -11632.1429 EKtot = 2766.2307 EPtot = -14398.3737 BOND = 2.5745 ANGLE = 18.7042 DIHED = 18.0395 1-4 NB = 12.4558 1-4 EEL = 16.6501 VDWAALS = 2208.6286 EELEC = -16675.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.0347 VIRIAL = 1108.9936 VOLUME = 45902.7530 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -71.56491 0.00000 35.78246 wrapping first mol.: -71.56491 0.00000 35.78246 NSTEP = 2321000 TIME(PS) = 6642.000 TEMP(K) = 296.90 PRESS = -330.2 Etot = -11661.5173 EKtot = 2676.2002 EPtot = -14337.7175 BOND = 3.3160 ANGLE = 15.0841 DIHED = 17.7452 1-4 NB = 12.1436 1-4 EEL = 17.0853 VDWAALS = 2077.1324 EELEC = -16480.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1325.3086 VIRIAL = 1651.9396 VOLUME = 45815.9707 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -71.53160 0.00000 35.76580 wrapping first mol.: -71.53160 0.00000 35.76580 NSTEP = 2322000 TIME(PS) = 6644.000 TEMP(K) = 308.29 PRESS = -558.4 Etot = -11448.3630 EKtot = 2778.9351 EPtot = -14227.2980 BOND = 7.3083 ANGLE = 13.2522 DIHED = 17.4420 1-4 NB = 11.3665 1-4 EEL = 16.2442 VDWAALS = 1974.9181 EELEC = -16267.8295 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.1311 VIRIAL = 1920.7291 VOLUME = 45752.4823 Density = 0.9870 ------------------------------------------------------------------------------ wrapping first mol.: -71.59878 0.00000 35.79939 wrapping first mol.: -71.59878 0.00000 35.79939 NSTEP = 2323000 TIME(PS) = 6646.000 TEMP(K) = 304.55 PRESS = 69.4 Etot = -11534.7075 EKtot = 2745.2041 EPtot = -14279.9116 BOND = 5.4484 ANGLE = 18.6942 DIHED = 17.6592 1-4 NB = 13.3331 1-4 EEL = 15.2090 VDWAALS = 2153.3000 EELEC = -16503.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1396.4350 VIRIAL = 1327.6405 VOLUME = 45880.2173 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -71.60590 0.00000 35.80295 wrapping first mol.: -71.60590 0.00000 35.80295 NSTEP = 2324000 TIME(PS) = 6648.000 TEMP(K) = 304.68 PRESS = -35.8 Etot = -11681.9120 EKtot = 2746.3306 EPtot = -14428.2426 BOND = 7.5235 ANGLE = 13.5461 DIHED = 17.7785 1-4 NB = 9.7790 1-4 EEL = 16.6124 VDWAALS = 2162.7107 EELEC = -16656.1928 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.9461 VIRIAL = 1409.3941 VOLUME = 45894.1215 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -71.59417 0.00000 35.79708 wrapping first mol.: -71.59417 0.00000 35.79708 NSTEP = 2325000 TIME(PS) = 6650.000 TEMP(K) = 297.28 PRESS = 122.8 Etot = -11528.2782 EKtot = 2679.6819 EPtot = -14207.9601 BOND = 4.2570 ANGLE = 18.4427 DIHED = 17.8204 1-4 NB = 14.3161 1-4 EEL = 17.9601 VDWAALS = 2131.6906 EELEC = -16412.4469 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.7599 VIRIAL = 1208.1639 VOLUME = 45871.2511 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -71.70212 0.00000 35.85106 wrapping first mol.: -71.70212 0.00000 35.85106 NSTEP = 2326000 TIME(PS) = 6652.000 TEMP(K) = 301.58 PRESS = 41.5 Etot = -11548.5266 EKtot = 2718.4209 EPtot = -14266.9475 BOND = 3.9403 ANGLE = 14.7761 DIHED = 18.0999 1-4 NB = 13.1340 1-4 EEL = 16.8952 VDWAALS = 2127.7778 EELEC = -16461.5707 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.1089 VIRIAL = 1331.8666 VOLUME = 46079.2211 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: -71.76208 0.00000 35.88104 wrapping first mol.: -71.76208 0.00000 35.88104 NSTEP = 2327000 TIME(PS) = 6654.000 TEMP(K) = 298.43 PRESS = -149.2 Etot = -11539.4378 EKtot = 2690.0305 EPtot = -14229.4684 BOND = 4.5718 ANGLE = 16.2953 DIHED = 17.2015 1-4 NB = 12.0376 1-4 EEL = 18.3455 VDWAALS = 2096.0790 EELEC = -16393.9991 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.2402 VIRIAL = 1485.0548 VOLUME = 46195.3189 Density = 0.9775 ------------------------------------------------------------------------------ wrapping first mol.: -71.73776 0.00000 35.86888 wrapping first mol.: -71.73776 0.00000 35.86888 NSTEP = 2328000 TIME(PS) = 6656.000 TEMP(K) = 295.60 PRESS = 167.3 Etot = -11523.8745 EKtot = 2664.4822 EPtot = -14188.3567 BOND = 3.7685 ANGLE = 21.8143 DIHED = 17.9047 1-4 NB = 11.9963 1-4 EEL = 17.2776 VDWAALS = 2138.1694 EELEC = -16399.2875 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.3984 VIRIAL = 1161.7452 VOLUME = 46147.7089 Density = 0.9786 ------------------------------------------------------------------------------ wrapping first mol.: -71.68923 0.00000 35.84461 wrapping first mol.: -71.68923 0.00000 35.84461 NSTEP = 2329000 TIME(PS) = 6658.000 TEMP(K) = 298.07 PRESS = -366.1 Etot = -11593.6672 EKtot = 2686.7891 EPtot = -14280.4562 BOND = 4.2093 ANGLE = 12.3120 DIHED = 17.0889 1-4 NB = 13.0507 1-4 EEL = 18.8049 VDWAALS = 2060.8538 EELEC = -16406.7758 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.6137 VIRIAL = 1742.6264 VOLUME = 46055.2155 Density = 0.9805 ------------------------------------------------------------------------------ wrapping first mol.: -71.55902 0.00000 35.77951 wrapping first mol.: -71.55902 0.00000 35.77951 NSTEP = 2330000 TIME(PS) = 6660.000 TEMP(K) = 301.05 PRESS = 72.3 Etot = -11639.1379 EKtot = 2713.6130 EPtot = -14352.7510 BOND = 6.8419 ANGLE = 13.5614 DIHED = 17.4238 1-4 NB = 12.1458 1-4 EEL = 18.3793 VDWAALS = 2167.6596 EELEC = -16588.7627 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1332.9720 VIRIAL = 1261.4248 VOLUME = 45803.8199 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -71.59904 0.00000 35.79952 wrapping first mol.: -71.59904 0.00000 35.79952 NSTEP = 2331000 TIME(PS) = 6662.000 TEMP(K) = 294.65 PRESS = -196.9 Etot = -11603.6643 EKtot = 2655.9133 EPtot = -14259.5776 BOND = 4.5130 ANGLE = 12.6321 DIHED = 18.7792 1-4 NB = 15.1371 1-4 EEL = 15.3155 VDWAALS = 2088.9405 EELEC = -16414.8950 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1296.9225 VIRIAL = 1492.0025 VOLUME = 45881.2782 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -71.57232 0.00000 35.78616 wrapping first mol.: -71.57232 0.00000 35.78616 NSTEP = 2332000 TIME(PS) = 6664.000 TEMP(K) = 302.59 PRESS = -115.7 Etot = -11522.0321 EKtot = 2727.5366 EPtot = -14249.5687 BOND = 5.5203 ANGLE = 13.3251 DIHED = 17.6494 1-4 NB = 10.3754 1-4 EEL = 16.2471 VDWAALS = 2084.0300 EELEC = -16396.7160 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.4993 VIRIAL = 1454.0141 VOLUME = 45829.7485 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -71.66485 0.00000 35.83242 wrapping first mol.: -71.66485 0.00000 35.83242 NSTEP = 2333000 TIME(PS) = 6666.000 TEMP(K) = 300.24 PRESS = -189.6 Etot = -11572.6758 EKtot = 2706.3230 EPtot = -14278.9988 BOND = 3.3174 ANGLE = 21.0770 DIHED = 18.2121 1-4 NB = 12.6464 1-4 EEL = 16.3861 VDWAALS = 2077.2007 EELEC = -16427.8385 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.8629 VIRIAL = 1544.1625 VOLUME = 46007.8810 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -71.71409 0.00000 35.85704 wrapping first mol.: -71.71409 0.00000 35.85704 NSTEP = 2334000 TIME(PS) = 6668.000 TEMP(K) = 298.98 PRESS = -159.2 Etot = -11612.2031 EKtot = 2694.9658 EPtot = -14307.1689 BOND = 3.3000 ANGLE = 18.6768 DIHED = 18.2075 1-4 NB = 10.1645 1-4 EEL = 15.7159 VDWAALS = 2111.3166 EELEC = -16484.5503 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.6391 VIRIAL = 1496.1203 VOLUME = 46102.7175 Density = 0.9795 ------------------------------------------------------------------------------ wrapping first mol.: -71.77811 0.00000 35.88906 wrapping first mol.: -71.77811 0.00000 35.88906 NSTEP = 2335000 TIME(PS) = 6670.000 TEMP(K) = 308.66 PRESS = -188.7 Etot = -11442.1493 EKtot = 2782.2622 EPtot = -14224.4115 BOND = 8.6255 ANGLE = 12.1695 DIHED = 17.9968 1-4 NB = 10.5647 1-4 EEL = 16.7778 VDWAALS = 2093.4672 EELEC = -16384.0129 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.2277 VIRIAL = 1564.6098 VOLUME = 46226.3669 Density = 0.9769 ------------------------------------------------------------------------------ wrapping first mol.: -71.68345 0.00000 35.84172 wrapping first mol.: -71.68345 0.00000 35.84172 NSTEP = 2336000 TIME(PS) = 6672.000 TEMP(K) = 298.10 PRESS = 284.1 Etot = -11545.7760 EKtot = 2687.0361 EPtot = -14232.8121 BOND = 3.4434 ANGLE = 10.7923 DIHED = 17.3517 1-4 NB = 10.6756 1-4 EEL = 15.7751 VDWAALS = 2167.3937 EELEC = -16458.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.5333 VIRIAL = 1063.1482 VOLUME = 46042.7459 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: -71.60246 0.00000 35.80123 wrapping first mol.: -71.60246 0.00000 35.80123 NSTEP = 2337000 TIME(PS) = 6674.000 TEMP(K) = 303.11 PRESS = -191.8 Etot = -11509.5082 EKtot = 2732.1980 EPtot = -14241.7062 BOND = 5.9687 ANGLE = 9.7703 DIHED = 18.2798 1-4 NB = 9.9392 1-4 EEL = 16.8415 VDWAALS = 2076.9423 EELEC = -16379.4479 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.9852 VIRIAL = 1571.0440 VOLUME = 45887.8410 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -71.61083 0.00000 35.80542 wrapping first mol.: -71.61083 0.00000 35.80542 NSTEP = 2338000 TIME(PS) = 6676.000 TEMP(K) = 302.64 PRESS = -238.9 Etot = -11554.6448 EKtot = 2727.9736 EPtot = -14282.6184 BOND = 6.8645 ANGLE = 11.5548 DIHED = 17.7298 1-4 NB = 10.9212 1-4 EEL = 16.2107 VDWAALS = 2085.0017 EELEC = -16430.9011 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.8613 VIRIAL = 1578.6759 VOLUME = 45904.0334 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -71.66425 0.00000 35.83212 wrapping first mol.: -71.66425 0.00000 35.83212 NSTEP = 2339000 TIME(PS) = 6678.000 TEMP(K) = 297.75 PRESS = 106.8 Etot = -11563.2997 EKtot = 2683.8777 EPtot = -14247.1774 BOND = 4.8701 ANGLE = 13.3377 DIHED = 17.2330 1-4 NB = 11.8229 1-4 EEL = 19.0604 VDWAALS = 2134.6094 EELEC = -16448.1110 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.2277 VIRIAL = 1222.1205 VOLUME = 46006.1220 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -71.61162 0.00000 35.80581 wrapping first mol.: -71.61162 0.00000 35.80581 NSTEP = 2340000 TIME(PS) = 6680.000 TEMP(K) = 302.55 PRESS = 346.9 Etot = -11525.9419 EKtot = 2727.1812 EPtot = -14253.1231 BOND = 10.3605 ANGLE = 11.1819 DIHED = 17.3312 1-4 NB = 13.3891 1-4 EEL = 18.7442 VDWAALS = 2182.4843 EELEC = -16506.6142 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.7971 VIRIAL = 989.9759 VOLUME = 45904.3538 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -71.54670 0.00000 35.77335 wrapping first mol.: -71.54670 0.00000 35.77335 NSTEP = 2341000 TIME(PS) = 6682.000 TEMP(K) = 294.94 PRESS = -123.3 Etot = -11622.8752 EKtot = 2658.5200 EPtot = -14281.3952 BOND = 6.7744 ANGLE = 10.5097 DIHED = 17.4843 1-4 NB = 10.8474 1-4 EEL = 17.8093 VDWAALS = 2105.2211 EELEC = -16450.0413 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.0090 VIRIAL = 1433.8474 VOLUME = 45780.5659 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -71.60905 0.00000 35.80453 wrapping first mol.: -71.60905 0.00000 35.80453 NSTEP = 2342000 TIME(PS) = 6684.000 TEMP(K) = 299.42 PRESS = 482.7 Etot = -11448.2638 EKtot = 2698.9055 EPtot = -14147.1694 BOND = 4.7865 ANGLE = 16.3586 DIHED = 18.7494 1-4 NB = 11.7765 1-4 EEL = 17.2341 VDWAALS = 2157.1032 EELEC = -16373.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.2437 VIRIAL = 895.8754 VOLUME = 45899.1347 Density = 0.9838 ------------------------------------------------------------------------------ wrapping first mol.: -71.68931 0.00000 35.84466 wrapping first mol.: -71.68931 0.00000 35.84466 NSTEP = 2343000 TIME(PS) = 6686.000 TEMP(K) = 307.45 PRESS = 68.1 Etot = -11596.8548 EKtot = 2771.3618 EPtot = -14368.2166 BOND = 5.3044 ANGLE = 14.6478 DIHED = 18.9484 1-4 NB = 9.9070 1-4 EEL = 16.3949 VDWAALS = 2175.9541 EELEC = -16609.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.4763 VIRIAL = 1293.7585 VOLUME = 46054.4875 Density = 0.9805 ------------------------------------------------------------------------------ wrapping first mol.: -71.60726 0.00000 35.80363 wrapping first mol.: -71.60726 0.00000 35.80363 NSTEP = 2344000 TIME(PS) = 6688.000 TEMP(K) = 297.29 PRESS = -100.5 Etot = -11756.2486 EKtot = 2679.7534 EPtot = -14436.0020 BOND = 4.5501 ANGLE = 11.4032 DIHED = 17.8651 1-4 NB = 13.5282 1-4 EEL = 16.6867 VDWAALS = 2172.6375 EELEC = -16672.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.6037 VIRIAL = 1434.1578 VOLUME = 45896.8826 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -71.55851 0.00000 35.77925 wrapping first mol.: -71.55851 0.00000 35.77925 NSTEP = 2345000 TIME(PS) = 6690.000 TEMP(K) = 296.62 PRESS = 67.1 Etot = -11595.8438 EKtot = 2673.7363 EPtot = -14269.5801 BOND = 4.9557 ANGLE = 13.7844 DIHED = 18.4778 1-4 NB = 9.6582 1-4 EEL = 17.7501 VDWAALS = 2126.5328 EELEC = -16460.7391 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.3393 VIRIAL = 1273.0214 VOLUME = 45802.8584 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -71.51164 0.00000 35.75582 wrapping first mol.: -71.51164 0.00000 35.75582 NSTEP = 2346000 TIME(PS) = 6692.000 TEMP(K) = 303.06 PRESS = -230.9 Etot = -11515.6937 EKtot = 2731.7759 EPtot = -14247.4696 BOND = 3.7701 ANGLE = 13.3690 DIHED = 18.9566 1-4 NB = 10.6235 1-4 EEL = 18.2132 VDWAALS = 2046.3959 EELEC = -16358.7978 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.6719 VIRIAL = 1599.6096 VOLUME = 45713.5311 Density = 0.9878 ------------------------------------------------------------------------------ wrapping first mol.: -71.50560 0.00000 35.75280 wrapping first mol.: -71.50560 0.00000 35.75280 NSTEP = 2347000 TIME(PS) = 6694.000 TEMP(K) = 304.31 PRESS = -1.4 Etot = -11514.1616 EKtot = 2743.0364 EPtot = -14257.1980 BOND = 1.8040 ANGLE = 21.2927 DIHED = 17.4058 1-4 NB = 13.6334 1-4 EEL = 15.9915 VDWAALS = 2088.8631 EELEC = -16416.1884 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1393.3463 VIRIAL = 1394.6939 VOLUME = 45701.4826 Density = 0.9881 ------------------------------------------------------------------------------ wrapping first mol.: -71.43730 0.00000 35.71865 wrapping first mol.: -71.43730 0.00000 35.71865 NSTEP = 2348000 TIME(PS) = 6696.000 TEMP(K) = 295.23 PRESS = -201.8 Etot = -11655.9975 EKtot = 2661.2102 EPtot = -14317.2077 BOND = 2.6401 ANGLE = 20.0692 DIHED = 18.4047 1-4 NB = 14.0324 1-4 EEL = 16.2597 VDWAALS = 2092.7754 EELEC = -16481.3893 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1294.1974 VIRIAL = 1492.7201 VOLUME = 45571.0449 Density = 0.9909 ------------------------------------------------------------------------------ wrapping first mol.: -71.39709 0.00000 35.69854 wrapping first mol.: -71.39709 0.00000 35.69854 NSTEP = 2349000 TIME(PS) = 6698.000 TEMP(K) = 295.00 PRESS = 66.4 Etot = -11697.3752 EKtot = 2659.0640 EPtot = -14356.4392 BOND = 10.7171 ANGLE = 12.4959 DIHED = 17.9946 1-4 NB = 9.5497 1-4 EEL = 16.7206 VDWAALS = 2151.8481 EELEC = -16575.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1306.9017 VIRIAL = 1241.6950 VOLUME = 45493.5932 Density = 0.9926 ------------------------------------------------------------------------------ wrapping first mol.: -71.53784 0.00000 35.76892 wrapping first mol.: -71.53784 0.00000 35.76892 NSTEP = 2350000 TIME(PS) = 6700.000 TEMP(K) = 296.09 PRESS = 469.3 Etot = -11543.4568 EKtot = 2668.8835 EPtot = -14212.3403 BOND = 6.5592 ANGLE = 10.9564 DIHED = 18.1030 1-4 NB = 11.8447 1-4 EEL = 17.4454 VDWAALS = 2190.5896 EELEC = -16467.8388 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1314.2458 VIRIAL = 850.5909 VOLUME = 45762.3520 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -71.50234 0.00000 35.75117 wrapping first mol.: -71.50234 0.00000 35.75117 NSTEP = 2351000 TIME(PS) = 6702.000 TEMP(K) = 296.03 PRESS = 92.9 Etot = -11752.8080 EKtot = 2668.4197 EPtot = -14421.2277 BOND = 6.8026 ANGLE = 10.4886 DIHED = 18.2505 1-4 NB = 11.4337 1-4 EEL = 16.5486 VDWAALS = 2198.3279 EELEC = -16683.0795 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1312.5931 VIRIAL = 1220.9014 VOLUME = 45695.0383 Density = 0.9882 ------------------------------------------------------------------------------ wrapping first mol.: -71.45070 0.00000 35.72535 wrapping first mol.: -71.45070 0.00000 35.72535 NSTEP = 2352000 TIME(PS) = 6704.000 TEMP(K) = 300.02 PRESS = 84.6 Etot = -11493.0686 EKtot = 2704.3799 EPtot = -14197.4485 BOND = 6.6541 ANGLE = 14.5981 DIHED = 17.2356 1-4 NB = 11.1369 1-4 EEL = 16.5348 VDWAALS = 2090.1301 EELEC = -16353.7380 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.2646 VIRIAL = 1272.9838 VOLUME = 45596.1149 Density = 0.9904 ------------------------------------------------------------------------------ wrapping first mol.: -71.50148 0.00000 35.75074 wrapping first mol.: -71.50148 0.00000 35.75074 NSTEP = 2353000 TIME(PS) = 6706.000 TEMP(K) = 300.65 PRESS = 64.7 Etot = -11542.3315 EKtot = 2710.0037 EPtot = -14252.3351 BOND = 7.1788 ANGLE = 15.3831 DIHED = 19.0131 1-4 NB = 10.5006 1-4 EEL = 16.4627 VDWAALS = 2106.8799 EELEC = -16427.7533 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.1206 VIRIAL = 1295.3193 VOLUME = 45693.4474 Density = 0.9883 ------------------------------------------------------------------------------ wrapping first mol.: -71.51919 0.00000 35.75960 wrapping first mol.: -71.51919 0.00000 35.75960 NSTEP = 2354000 TIME(PS) = 6708.000 TEMP(K) = 297.60 PRESS = 384.4 Etot = -11613.9244 EKtot = 2682.5093 EPtot = -14296.4337 BOND = 4.2148 ANGLE = 8.5745 DIHED = 17.1169 1-4 NB = 12.8812 1-4 EEL = 18.8544 VDWAALS = 2200.2128 EELEC = -16558.2882 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.9733 VIRIAL = 972.4638 VOLUME = 45726.7564 Density = 0.9876 ------------------------------------------------------------------------------ wrapping first mol.: -71.66460 0.00000 35.83230 wrapping first mol.: -71.66460 0.00000 35.83230 NSTEP = 2355000 TIME(PS) = 6710.000 TEMP(K) = 299.00 PRESS = -182.1 Etot = -11568.1426 EKtot = 2695.1826 EPtot = -14263.3252 BOND = 3.5560 ANGLE = 17.8139 DIHED = 17.8201 1-4 NB = 11.0758 1-4 EEL = 18.3156 VDWAALS = 2104.0906 EELEC = -16435.9972 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.2457 VIRIAL = 1528.1639 VOLUME = 46007.3854 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -71.54396 0.00000 35.77198 wrapping first mol.: -71.54396 0.00000 35.77198 NSTEP = 2356000 TIME(PS) = 6712.000 TEMP(K) = 295.62 PRESS = -405.4 Etot = -11660.9391 EKtot = 2664.7107 EPtot = -14325.6498 BOND = 4.8597 ANGLE = 14.2436 DIHED = 18.1127 1-4 NB = 10.7918 1-4 EEL = 17.2458 VDWAALS = 2056.7333 EELEC = -16447.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.6391 VIRIAL = 1740.3141 VOLUME = 45775.8914 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -71.60082 0.00000 35.80041 wrapping first mol.: -71.60082 0.00000 35.80041 NSTEP = 2357000 TIME(PS) = 6714.000 TEMP(K) = 303.20 PRESS = 377.2 Etot = -11561.1472 EKtot = 2732.9829 EPtot = -14294.1301 BOND = 9.7381 ANGLE = 12.2419 DIHED = 18.8631 1-4 NB = 10.5657 1-4 EEL = 16.5681 VDWAALS = 2201.0709 EELEC = -16563.1778 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.9082 VIRIAL = 980.2311 VOLUME = 45883.5144 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -71.58337 0.00000 35.79168 wrapping first mol.: -71.58337 0.00000 35.79168 NSTEP = 2358000 TIME(PS) = 6716.000 TEMP(K) = 299.74 PRESS = 53.8 Etot = -11632.5559 EKtot = 2701.8271 EPtot = -14334.3830 BOND = 3.8805 ANGLE = 15.5617 DIHED = 18.1317 1-4 NB = 12.2088 1-4 EEL = 16.8301 VDWAALS = 2158.1267 EELEC = -16559.1224 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.1469 VIRIAL = 1282.8646 VOLUME = 45850.6316 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -71.53629 0.00000 35.76814 wrapping first mol.: -71.53629 0.00000 35.76814 NSTEP = 2359000 TIME(PS) = 6718.000 TEMP(K) = 309.14 PRESS = -132.0 Etot = -11589.7417 EKtot = 2786.5610 EPtot = -14376.3027 BOND = 4.8154 ANGLE = 17.6658 DIHED = 17.6632 1-4 NB = 12.2390 1-4 EEL = 17.7533 VDWAALS = 2112.9798 EELEC = -16559.4192 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1403.8058 VIRIAL = 1534.2473 VOLUME = 45760.6030 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -71.53514 0.00000 35.76757 wrapping first mol.: -71.53514 0.00000 35.76757 NSTEP = 2360000 TIME(PS) = 6720.000 TEMP(K) = 300.65 PRESS = 379.6 Etot = -11613.8363 EKtot = 2710.0415 EPtot = -14323.8778 BOND = 8.7755 ANGLE = 10.2101 DIHED = 16.3695 1-4 NB = 11.8574 1-4 EEL = 18.1527 VDWAALS = 2223.0659 EELEC = -16612.3090 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.8568 VIRIAL = 952.8553 VOLUME = 45757.3625 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -71.48877 0.00000 35.74438 wrapping first mol.: -71.48877 0.00000 35.74438 NSTEP = 2361000 TIME(PS) = 6722.000 TEMP(K) = 297.78 PRESS = 286.3 Etot = -11473.7592 EKtot = 2684.1624 EPtot = -14157.9216 BOND = 3.5187 ANGLE = 14.1754 DIHED = 18.0718 1-4 NB = 11.0110 1-4 EEL = 18.2937 VDWAALS = 2122.6851 EELEC = -16345.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.1856 VIRIAL = 1055.8355 VOLUME = 45668.6274 Density = 0.9888 ------------------------------------------------------------------------------ wrapping first mol.: -71.53414 0.00000 35.76707 wrapping first mol.: -71.53414 0.00000 35.76707 NSTEP = 2362000 TIME(PS) = 6724.000 TEMP(K) = 291.45 PRESS = 66.7 Etot = -11707.2000 EKtot = 2627.1060 EPtot = -14334.3059 BOND = 4.1429 ANGLE = 13.4752 DIHED = 17.1423 1-4 NB = 12.9000 1-4 EEL = 18.2044 VDWAALS = 2149.4447 EELEC = -16549.6154 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.7328 VIRIAL = 1253.8063 VOLUME = 45756.0857 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -71.57217 0.00000 35.78609 wrapping first mol.: -71.57217 0.00000 35.78609 NSTEP = 2363000 TIME(PS) = 6726.000 TEMP(K) = 303.73 PRESS = 276.3 Etot = -11574.7422 EKtot = 2737.7952 EPtot = -14312.5373 BOND = 8.2081 ANGLE = 14.6312 DIHED = 18.8912 1-4 NB = 12.2226 1-4 EEL = 16.9606 VDWAALS = 2185.0081 EELEC = -16568.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1373.4440 VIRIAL = 1100.0076 VOLUME = 45828.6752 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -71.47459 0.00000 35.73730 wrapping first mol.: -71.47459 0.00000 35.73730 NSTEP = 2364000 TIME(PS) = 6728.000 TEMP(K) = 294.85 PRESS = -309.5 Etot = -11629.9196 EKtot = 2657.7771 EPtot = -14287.6967 BOND = 2.8791 ANGLE = 15.7839 DIHED = 18.4232 1-4 NB = 12.3824 1-4 EEL = 16.6389 VDWAALS = 2043.1902 EELEC = -16396.9944 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1322.3282 VIRIAL = 1627.3473 VOLUME = 45642.6709 Density = 0.9894 ------------------------------------------------------------------------------ wrapping first mol.: -71.48165 0.00000 35.74082 wrapping first mol.: -71.48165 0.00000 35.74082 NSTEP = 2365000 TIME(PS) = 6730.000 TEMP(K) = 295.40 PRESS = -226.0 Etot = -11726.7148 EKtot = 2662.7131 EPtot = -14389.4280 BOND = 7.8598 ANGLE = 16.3172 DIHED = 19.2608 1-4 NB = 9.3920 1-4 EEL = 16.2097 VDWAALS = 2102.0789 EELEC = -16560.5464 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.5655 VIRIAL = 1559.3779 VOLUME = 45656.0191 Density = 0.9891 ------------------------------------------------------------------------------ wrapping first mol.: -71.65494 0.00000 35.82747 wrapping first mol.: -71.65494 0.00000 35.82747 NSTEP = 2366000 TIME(PS) = 6732.000 TEMP(K) = 305.14 PRESS = 298.1 Etot = -11424.6343 EKtot = 2750.4795 EPtot = -14175.1138 BOND = 6.5814 ANGLE = 17.9321 DIHED = 17.7276 1-4 NB = 10.7593 1-4 EEL = 18.2829 VDWAALS = 2134.9520 EELEC = -16381.3491 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1381.8609 VIRIAL = 1085.8477 VOLUME = 45987.7997 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -71.72426 0.00000 35.86213 wrapping first mol.: -71.72426 0.00000 35.86213 NSTEP = 2367000 TIME(PS) = 6734.000 TEMP(K) = 301.97 PRESS = -174.1 Etot = -11552.4296 EKtot = 2721.9558 EPtot = -14274.3854 BOND = 3.4553 ANGLE = 15.6751 DIHED = 18.0458 1-4 NB = 12.0900 1-4 EEL = 16.8850 VDWAALS = 2096.9729 EELEC = -16437.5093 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.8400 VIRIAL = 1538.1842 VOLUME = 46122.3748 Density = 0.9791 ------------------------------------------------------------------------------ wrapping first mol.: -71.74253 0.00000 35.87127 wrapping first mol.: -71.74253 0.00000 35.87127 NSTEP = 2368000 TIME(PS) = 6736.000 TEMP(K) = 302.62 PRESS = -294.0 Etot = -11550.2575 EKtot = 2727.8042 EPtot = -14278.0617 BOND = 4.5562 ANGLE = 21.2628 DIHED = 18.3638 1-4 NB = 13.2554 1-4 EEL = 17.0994 VDWAALS = 2081.7828 EELEC = -16434.3820 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.5914 VIRIAL = 1663.6372 VOLUME = 46157.8761 Density = 0.9783 ------------------------------------------------------------------------------ wrapping first mol.: -71.69161 0.00000 35.84580 wrapping first mol.: -71.69161 0.00000 35.84580 NSTEP = 2369000 TIME(PS) = 6738.000 TEMP(K) = 299.85 PRESS = 57.7 Etot = -11550.3962 EKtot = 2702.8137 EPtot = -14253.2099 BOND = 7.1117 ANGLE = 17.0432 DIHED = 18.0358 1-4 NB = 9.9773 1-4 EEL = 16.4120 VDWAALS = 2133.2620 EELEC = -16455.0519 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.2809 VIRIAL = 1311.8860 VOLUME = 46058.9312 Density = 0.9804 ------------------------------------------------------------------------------ wrapping first mol.: -71.59780 0.00000 35.79890 wrapping first mol.: -71.59780 0.00000 35.79890 NSTEP = 2370000 TIME(PS) = 6740.000 TEMP(K) = 299.09 PRESS = -102.4 Etot = -11672.1970 EKtot = 2695.9500 EPtot = -14368.1470 BOND = 8.4065 ANGLE = 13.0514 DIHED = 17.3482 1-4 NB = 9.4043 1-4 EEL = 16.0256 VDWAALS = 2139.2363 EELEC = -16571.6193 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.7367 VIRIAL = 1440.1849 VOLUME = 45878.6898 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -71.74869 0.00000 35.87434 wrapping first mol.: -71.74869 0.00000 35.87434 NSTEP = 2371000 TIME(PS) = 6742.000 TEMP(K) = 307.48 PRESS = -115.8 Etot = -11547.7335 EKtot = 2771.5669 EPtot = -14319.3004 BOND = 4.5738 ANGLE = 15.3676 DIHED = 18.0659 1-4 NB = 11.2614 1-4 EEL = 15.7227 VDWAALS = 2124.5793 EELEC = -16508.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1418.2061 VIRIAL = 1533.6431 VOLUME = 46169.3916 Density = 0.9781 ------------------------------------------------------------------------------ wrapping first mol.: -71.66403 0.00000 35.83201 wrapping first mol.: -71.66403 0.00000 35.83201 NSTEP = 2372000 TIME(PS) = 6744.000 TEMP(K) = 303.89 PRESS = -363.1 Etot = -11511.2005 EKtot = 2739.2429 EPtot = -14250.4434 BOND = 3.9139 ANGLE = 13.1310 DIHED = 17.7224 1-4 NB = 12.6959 1-4 EEL = 17.0779 VDWAALS = 2050.3837 EELEC = -16365.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.8372 VIRIAL = 1740.4758 VOLUME = 46006.6550 Density = 0.9816 ------------------------------------------------------------------------------ wrapping first mol.: -71.57422 0.00000 35.78711 wrapping first mol.: -71.57422 0.00000 35.78711 NSTEP = 2373000 TIME(PS) = 6746.000 TEMP(K) = 295.51 PRESS = -200.2 Etot = -11709.8451 EKtot = 2663.7427 EPtot = -14373.5877 BOND = 3.2109 ANGLE = 9.2796 DIHED = 17.6869 1-4 NB = 13.1619 1-4 EEL = 17.8286 VDWAALS = 2123.6662 EELEC = -16558.4218 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.0772 VIRIAL = 1538.1510 VOLUME = 45833.5783 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -71.54795 0.00000 35.77398 wrapping first mol.: -71.54795 0.00000 35.77398 NSTEP = 2374000 TIME(PS) = 6748.000 TEMP(K) = 303.47 PRESS = -508.9 Etot = -11524.4837 EKtot = 2735.4380 EPtot = -14259.9217 BOND = 6.7785 ANGLE = 16.2057 DIHED = 20.0499 1-4 NB = 11.7097 1-4 EEL = 18.1321 VDWAALS = 1996.4222 EELEC = -16329.2197 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1381.5139 VIRIAL = 1884.6128 VOLUME = 45783.7664 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -71.60435 0.00000 35.80218 wrapping first mol.: -71.60435 0.00000 35.80218 NSTEP = 2375000 TIME(PS) = 6750.000 TEMP(K) = 301.30 PRESS = 211.3 Etot = -11554.6433 EKtot = 2715.8674 EPtot = -14270.5107 BOND = 5.2837 ANGLE = 14.7999 DIHED = 17.1215 1-4 NB = 11.0539 1-4 EEL = 18.6250 VDWAALS = 2173.9048 EELEC = -16511.2995 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.2186 VIRIAL = 1120.8482 VOLUME = 45890.6528 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -71.59571 0.00000 35.79786 wrapping first mol.: -71.59571 0.00000 35.79786 NSTEP = 2376000 TIME(PS) = 6752.000 TEMP(K) = 301.18 PRESS = 598.1 Etot = -11463.5936 EKtot = 2714.8438 EPtot = -14178.4373 BOND = 2.0919 ANGLE = 18.5393 DIHED = 18.3700 1-4 NB = 12.7477 1-4 EEL = 17.9578 VDWAALS = 2231.7517 EELEC = -16479.8958 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.3044 VIRIAL = 760.8696 VOLUME = 45873.2440 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -71.71266 0.00000 35.85633 wrapping first mol.: -71.71266 0.00000 35.85633 NSTEP = 2377000 TIME(PS) = 6754.000 TEMP(K) = 300.75 PRESS = -660.5 Etot = -11551.5998 EKtot = 2710.9063 EPtot = -14262.5061 BOND = 11.4610 ANGLE = 20.6416 DIHED = 17.1086 1-4 NB = 8.1174 1-4 EEL = 18.0153 VDWAALS = 1993.0294 EELEC = -16330.8794 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.9901 VIRIAL = 2009.4211 VOLUME = 46100.9902 Density = 0.9795 ------------------------------------------------------------------------------ wrapping first mol.: -71.63463 0.00000 35.81732 wrapping first mol.: -71.63463 0.00000 35.81732 NSTEP = 2378000 TIME(PS) = 6756.000 TEMP(K) = 298.26 PRESS = -368.6 Etot = -11658.6466 EKtot = 2688.4924 EPtot = -14347.1390 BOND = 6.8594 ANGLE = 12.5090 DIHED = 17.9405 1-4 NB = 10.4171 1-4 EEL = 18.0031 VDWAALS = 2068.9302 EELEC = -16481.7982 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.3819 VIRIAL = 1723.0727 VOLUME = 45950.0778 Density = 0.9828 ------------------------------------------------------------------------------ wrapping first mol.: -71.57365 0.00000 35.78682 wrapping first mol.: -71.57365 0.00000 35.78682 NSTEP = 2379000 TIME(PS) = 6758.000 TEMP(K) = 300.44 PRESS = 82.7 Etot = -11516.3758 EKtot = 2708.0969 EPtot = -14224.4727 BOND = 3.6186 ANGLE = 21.5291 DIHED = 19.2266 1-4 NB = 15.3528 1-4 EEL = 18.0408 VDWAALS = 2105.8593 EELEC = -16408.0998 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1362.0187 VIRIAL = 1280.1652 VOLUME = 45831.9044 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -71.58288 0.00000 35.79144 wrapping first mol.: -71.58288 0.00000 35.79144 NSTEP = 2380000 TIME(PS) = 6760.000 TEMP(K) = 301.44 PRESS = 175.3 Etot = -11634.1817 EKtot = 2717.1199 EPtot = -14351.3016 BOND = 3.9024 ANGLE = 16.5276 DIHED = 17.2679 1-4 NB = 12.2453 1-4 EEL = 16.8681 VDWAALS = 2174.4695 EELEC = -16592.5825 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1371.1294 VIRIAL = 1197.5424 VOLUME = 45849.4530 Density = 0.9849 ------------------------------------------------------------------------------ wrapping first mol.: -71.59046 0.00000 35.79523 wrapping first mol.: -71.59046 0.00000 35.79523 NSTEP = 2381000 TIME(PS) = 6762.000 TEMP(K) = 299.14 PRESS = -81.8 Etot = -11564.6178 EKtot = 2696.4199 EPtot = -14261.0377 BOND = 5.7591 ANGLE = 13.6338 DIHED = 17.9051 1-4 NB = 10.3083 1-4 EEL = 17.0097 VDWAALS = 2117.0930 EELEC = -16442.7469 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1308.5730 VIRIAL = 1389.6268 VOLUME = 45864.5348 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -71.65329 0.00000 35.82665 wrapping first mol.: -71.65329 0.00000 35.82665 NSTEP = 2382000 TIME(PS) = 6764.000 TEMP(K) = 306.53 PRESS = -63.5 Etot = -11525.7546 EKtot = 2763.0291 EPtot = -14288.7837 BOND = 8.4446 ANGLE = 13.7909 DIHED = 18.2686 1-4 NB = 10.1804 1-4 EEL = 15.8044 VDWAALS = 2132.7737 EELEC = -16488.0462 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.9842 VIRIAL = 1433.0686 VOLUME = 45985.3725 Density = 0.9820 ------------------------------------------------------------------------------ wrapping first mol.: -71.59780 0.00000 35.79890 wrapping first mol.: -71.59780 0.00000 35.79890 NSTEP = 2383000 TIME(PS) = 6766.000 TEMP(K) = 315.22 PRESS = -154.9 Etot = -11400.3384 EKtot = 2841.3911 EPtot = -14241.7295 BOND = 5.9748 ANGLE = 15.2971 DIHED = 19.7593 1-4 NB = 11.9488 1-4 EEL = 16.1868 VDWAALS = 2076.4559 EELEC = -16387.3522 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1431.3104 VIRIAL = 1584.7329 VOLUME = 45878.8009 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -71.53959 0.00000 35.76979 wrapping first mol.: -71.53959 0.00000 35.76979 NSTEP = 2384000 TIME(PS) = 6768.000 TEMP(K) = 306.04 PRESS = 121.5 Etot = -11535.5575 EKtot = 2758.5803 EPtot = -14294.1378 BOND = 4.2551 ANGLE = 14.4086 DIHED = 17.6506 1-4 NB = 12.8167 1-4 EEL = 16.2664 VDWAALS = 2147.3053 EELEC = -16506.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1386.0148 VIRIAL = 1265.9411 VOLUME = 45766.4225 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -71.53033 0.00000 35.76517 wrapping first mol.: -71.53033 0.00000 35.76517 NSTEP = 2385000 TIME(PS) = 6770.000 TEMP(K) = 303.48 PRESS = 405.2 Etot = -11577.8178 EKtot = 2735.5786 EPtot = -14313.3965 BOND = 3.8673 ANGLE = 17.8228 DIHED = 19.4018 1-4 NB = 13.2800 1-4 EEL = 16.7693 VDWAALS = 2214.2826 EELEC = -16598.8203 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.6858 VIRIAL = 958.4467 VOLUME = 45748.0881 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -71.57701 0.00000 35.78850 wrapping first mol.: -71.57701 0.00000 35.78850 NSTEP = 2386000 TIME(PS) = 6772.000 TEMP(K) = 294.50 PRESS = 280.8 Etot = -11644.5775 EKtot = 2654.6306 EPtot = -14299.2081 BOND = 3.2357 ANGLE = 21.6355 DIHED = 18.0424 1-4 NB = 10.8283 1-4 EEL = 15.3762 VDWAALS = 2195.7096 EELEC = -16564.0359 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1304.2848 VIRIAL = 1026.3589 VOLUME = 45837.9534 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -71.56903 0.00000 35.78451 wrapping first mol.: -71.56903 0.00000 35.78451 NSTEP = 2387000 TIME(PS) = 6774.000 TEMP(K) = 293.99 PRESS = 229.4 Etot = -11654.8754 EKtot = 2649.9727 EPtot = -14304.8480 BOND = 2.1290 ANGLE = 13.6912 DIHED = 18.6077 1-4 NB = 13.7600 1-4 EEL = 16.8403 VDWAALS = 2172.8674 EELEC = -16542.7437 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1304.5917 VIRIAL = 1077.6496 VOLUME = 45822.7277 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -71.65790 0.00000 35.82895 wrapping first mol.: -71.65790 0.00000 35.82895 NSTEP = 2388000 TIME(PS) = 6776.000 TEMP(K) = 294.78 PRESS = 518.7 Etot = -11754.0184 EKtot = 2657.0977 EPtot = -14411.1160 BOND = 4.3028 ANGLE = 11.9142 DIHED = 18.0757 1-4 NB = 11.9826 1-4 EEL = 16.5949 VDWAALS = 2316.4465 EELEC = -16790.4327 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.4425 VIRIAL = 796.3833 VOLUME = 45993.0517 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -71.57541 0.00000 35.78771 wrapping first mol.: -71.57541 0.00000 35.78771 NSTEP = 2389000 TIME(PS) = 6778.000 TEMP(K) = 302.32 PRESS = -472.4 Etot = -11611.9788 EKtot = 2725.1028 EPtot = -14337.0816 BOND = 6.5802 ANGLE = 15.4756 DIHED = 18.0540 1-4 NB = 10.2940 1-4 EEL = 15.2759 VDWAALS = 2045.2542 EELEC = -16448.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.1277 VIRIAL = 1813.6030 VOLUME = 45836.4315 Density = 0.9852 ------------------------------------------------------------------------------ wrapping first mol.: -71.59626 0.00000 35.79813 wrapping first mol.: -71.59626 0.00000 35.79813 NSTEP = 2390000 TIME(PS) = 6780.000 TEMP(K) = 293.11 PRESS = 235.7 Etot = -11570.6544 EKtot = 2642.1050 EPtot = -14212.7594 BOND = 2.6208 ANGLE = 12.4199 DIHED = 17.6225 1-4 NB = 11.2717 1-4 EEL = 14.9897 VDWAALS = 2142.3283 EELEC = -16414.0123 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1295.2851 VIRIAL = 1061.7927 VOLUME = 45875.0411 Density = 0.9844 ------------------------------------------------------------------------------ wrapping first mol.: -71.66504 0.00000 35.83252 wrapping first mol.: -71.66504 0.00000 35.83252 NSTEP = 2391000 TIME(PS) = 6782.000 TEMP(K) = 302.89 PRESS = 347.2 Etot = -11542.1637 EKtot = 2730.1985 EPtot = -14272.3621 BOND = 4.2138 ANGLE = 13.2510 DIHED = 17.8144 1-4 NB = 12.2724 1-4 EEL = 16.8715 VDWAALS = 2205.2103 EELEC = -16541.9955 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.7020 VIRIAL = 1014.7698 VOLUME = 46007.1559 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -71.68192 0.00000 35.84096 wrapping first mol.: -71.68192 0.00000 35.84096 NSTEP = 2392000 TIME(PS) = 6784.000 TEMP(K) = 291.70 PRESS = -51.1 Etot = -11567.0780 EKtot = 2629.3232 EPtot = -14196.4013 BOND = 4.2518 ANGLE = 10.3258 DIHED = 19.0185 1-4 NB = 10.9896 1-4 EEL = 18.0651 VDWAALS = 2088.8539 EELEC = -16347.9060 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1298.9505 VIRIAL = 1349.7523 VOLUME = 46040.4799 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: -71.68548 0.00000 35.84274 wrapping first mol.: -71.68548 0.00000 35.84274 NSTEP = 2393000 TIME(PS) = 6786.000 TEMP(K) = 303.58 PRESS = -335.4 Etot = -11565.1998 EKtot = 2736.4277 EPtot = -14301.6275 BOND = 6.9257 ANGLE = 16.7899 DIHED = 18.4445 1-4 NB = 11.5741 1-4 EEL = 15.0498 VDWAALS = 2049.8148 EELEC = -16420.2264 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.9375 VIRIAL = 1708.3578 VOLUME = 46047.9355 Density = 0.9807 ------------------------------------------------------------------------------ wrapping first mol.: -71.62992 0.00000 35.81496 wrapping first mol.: -71.62992 0.00000 35.81496 NSTEP = 2394000 TIME(PS) = 6788.000 TEMP(K) = 303.60 PRESS = 437.9 Etot = -11621.3835 EKtot = 2736.6042 EPtot = -14357.9878 BOND = 7.2153 ANGLE = 17.6526 DIHED = 18.5892 1-4 NB = 11.6614 1-4 EEL = 17.0719 VDWAALS = 2233.4057 EELEC = -16663.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1388.4659 VIRIAL = 954.0916 VOLUME = 45939.3541 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -71.65549 0.00000 35.82774 wrapping first mol.: -71.65549 0.00000 35.82774 NSTEP = 2395000 TIME(PS) = 6790.000 TEMP(K) = 307.35 PRESS = -92.1 Etot = -11429.9698 EKtot = 2770.4375 EPtot = -14200.4073 BOND = 8.4160 ANGLE = 14.3609 DIHED = 18.6548 1-4 NB = 10.1534 1-4 EEL = 16.2007 VDWAALS = 2077.8572 EELEC = -16346.0502 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1346.6286 VIRIAL = 1438.1278 VOLUME = 45989.6618 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: -71.67683 0.00000 35.83842 wrapping first mol.: -71.67683 0.00000 35.83842 NSTEP = 2396000 TIME(PS) = 6792.000 TEMP(K) = 304.36 PRESS = 1.5 Etot = -11581.2896 EKtot = 2743.4707 EPtot = -14324.7603 BOND = 4.9777 ANGLE = 17.8537 DIHED = 17.3442 1-4 NB = 13.0637 1-4 EEL = 17.5710 VDWAALS = 2149.8981 EELEC = -16545.4687 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.6588 VIRIAL = 1354.1983 VOLUME = 46030.5761 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: -71.73000 0.00000 35.86500 wrapping first mol.: -71.73000 0.00000 35.86500 NSTEP = 2397000 TIME(PS) = 6794.000 TEMP(K) = 300.99 PRESS = 359.4 Etot = -11484.0138 EKtot = 2713.1348 EPtot = -14197.1485 BOND = 4.5685 ANGLE = 11.7640 DIHED = 17.3474 1-4 NB = 10.3277 1-4 EEL = 17.3570 VDWAALS = 2167.5628 EELEC = -16426.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.1564 VIRIAL = 1001.1470 VOLUME = 46132.3542 Density = 0.9789 ------------------------------------------------------------------------------ wrapping first mol.: -71.68209 0.00000 35.84104 wrapping first mol.: -71.68209 0.00000 35.84104 NSTEP = 2398000 TIME(PS) = 6796.000 TEMP(K) = 299.49 PRESS = 206.1 Etot = -11575.8351 EKtot = 2699.6177 EPtot = -14275.4528 BOND = 4.3016 ANGLE = 12.4650 DIHED = 18.0768 1-4 NB = 13.5047 1-4 EEL = 16.8902 VDWAALS = 2164.9144 EELEC = -16505.6054 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.4616 VIRIAL = 1123.5661 VOLUME = 46040.2813 Density = 0.9808 ------------------------------------------------------------------------------ wrapping first mol.: -71.69873 0.00000 35.84936 wrapping first mol.: -71.69873 0.00000 35.84936 NSTEP = 2399000 TIME(PS) = 6798.000 TEMP(K) = 303.21 PRESS = 106.5 Etot = -11456.3029 EKtot = 2733.0762 EPtot = -14189.3791 BOND = 2.4981 ANGLE = 16.5581 DIHED = 18.3028 1-4 NB = 12.7745 1-4 EEL = 16.7632 VDWAALS = 2133.6329 EELEC = -16389.9085 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.0554 VIRIAL = 1253.0917 VOLUME = 46072.5529 Density = 0.9801 ------------------------------------------------------------------------------ wrapping first mol.: -71.67354 0.00000 35.83677 wrapping first mol.: -71.67354 0.00000 35.83677 NSTEP = 2400000 TIME(PS) = 6800.000 TEMP(K) = 297.20 PRESS = 397.9 Etot = -11651.4288 EKtot = 2678.9060 EPtot = -14330.3348 BOND = 4.5687 ANGLE = 13.6494 DIHED = 19.3552 1-4 NB = 15.7736 1-4 EEL = 14.8549 VDWAALS = 2232.0006 EELEC = -16630.5372 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.4964 VIRIAL = 942.1192 VOLUME = 46023.4236 Density = 0.9812 ------------------------------------------------------------------------------ wrapping first mol.: -71.63290 0.00000 35.81645 wrapping first mol.: -71.63290 0.00000 35.81645 NSTEP = 2401000 TIME(PS) = 6802.000 TEMP(K) = 298.94 PRESS = 141.4 Etot = -11586.2058 EKtot = 2694.6191 EPtot = -14280.8249 BOND = 9.1809 ANGLE = 12.0043 DIHED = 18.6800 1-4 NB = 8.2724 1-4 EEL = 17.1017 VDWAALS = 2149.0169 EELEC = -16495.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1379.4586 VIRIAL = 1239.1777 VOLUME = 45945.6991 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -71.73019 0.00000 35.86509 wrapping first mol.: -71.73019 0.00000 35.86509 NSTEP = 2402000 TIME(PS) = 6804.000 TEMP(K) = 303.27 PRESS = 12.8 Etot = -11512.8051 EKtot = 2733.6316 EPtot = -14246.4367 BOND = 4.2302 ANGLE = 19.1832 DIHED = 18.3144 1-4 NB = 9.7305 1-4 EEL = 16.5997 VDWAALS = 2131.9441 EELEC = -16446.4387 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.3632 VIRIAL = 1347.5736 VOLUME = 46133.4279 Density = 0.9789 ------------------------------------------------------------------------------ wrapping first mol.: -71.66940 0.00000 35.83470 wrapping first mol.: -71.66940 0.00000 35.83470 NSTEP = 2403000 TIME(PS) = 6806.000 TEMP(K) = 305.74 PRESS = 270.1 Etot = -11462.7579 EKtot = 2755.8894 EPtot = -14218.6473 BOND = 6.9436 ANGLE = 12.6794 DIHED = 17.7557 1-4 NB = 11.4735 1-4 EEL = 18.1363 VDWAALS = 2171.2514 EELEC = -16456.8873 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1378.5706 VIRIAL = 1110.2658 VOLUME = 46015.7098 Density = 0.9814 ------------------------------------------------------------------------------ wrapping first mol.: -71.64310 0.00000 35.82155 wrapping first mol.: -71.64310 0.00000 35.82155 NSTEP = 2404000 TIME(PS) = 6808.000 TEMP(K) = 304.55 PRESS = -53.5 Etot = -11645.4172 EKtot = 2745.2170 EPtot = -14390.6342 BOND = 7.7179 ANGLE = 12.4544 DIHED = 17.0998 1-4 NB = 10.4812 1-4 EEL = 17.5730 VDWAALS = 2152.8257 EELEC = -16608.7862 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1355.2022 VIRIAL = 1408.3404 VOLUME = 45965.7231 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -71.56699 0.00000 35.78349 wrapping first mol.: -71.56699 0.00000 35.78349 NSTEP = 2405000 TIME(PS) = 6810.000 TEMP(K) = 302.42 PRESS = 368.1 Etot = -11616.0763 EKtot = 2725.9678 EPtot = -14342.0440 BOND = 3.6067 ANGLE = 14.1924 DIHED = 18.2091 1-4 NB = 13.1143 1-4 EEL = 17.2254 VDWAALS = 2222.5326 EELEC = -16630.9245 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.1678 VIRIAL = 1000.0060 VOLUME = 45818.5220 Density = 0.9856 ------------------------------------------------------------------------------ wrapping first mol.: -71.52086 0.00000 35.76043 wrapping first mol.: -71.52086 0.00000 35.76043 NSTEP = 2406000 TIME(PS) = 6812.000 TEMP(K) = 301.89 PRESS = -67.1 Etot = -11588.7574 EKtot = 2721.1887 EPtot = -14309.9461 BOND = 2.5333 ANGLE = 9.4218 DIHED = 18.5887 1-4 NB = 11.9059 1-4 EEL = 15.7347 VDWAALS = 2106.4083 EELEC = -16474.5387 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.1177 VIRIAL = 1432.3351 VOLUME = 45730.8815 Density = 0.9875 ------------------------------------------------------------------------------ wrapping first mol.: -71.51626 0.00000 35.75813 wrapping first mol.: -71.51626 0.00000 35.75813 NSTEP = 2407000 TIME(PS) = 6814.000 TEMP(K) = 297.95 PRESS = 32.4 Etot = -11628.3760 EKtot = 2685.7004 EPtot = -14314.0765 BOND = 2.6048 ANGLE = 15.1956 DIHED = 18.4398 1-4 NB = 11.8647 1-4 EEL = 15.8320 VDWAALS = 2125.3551 EELEC = -16503.3684 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.0792 VIRIAL = 1328.0679 VOLUME = 45721.8506 Density = 0.9877 ------------------------------------------------------------------------------ wrapping first mol.: -71.55315 0.00000 35.77658 wrapping first mol.: -71.55315 0.00000 35.77658 NSTEP = 2408000 TIME(PS) = 6816.000 TEMP(K) = 300.73 PRESS = -411.3 Etot = -11629.8496 EKtot = 2710.7515 EPtot = -14340.6011 BOND = 8.0854 ANGLE = 11.2078 DIHED = 18.0500 1-4 NB = 11.3837 1-4 EEL = 16.9137 VDWAALS = 2047.8022 EELEC = -16454.0439 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.2673 VIRIAL = 1757.9642 VOLUME = 45793.5506 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -71.63092 0.00000 35.81546 wrapping first mol.: -71.63092 0.00000 35.81546 NSTEP = 2409000 TIME(PS) = 6818.000 TEMP(K) = 299.44 PRESS = 255.5 Etot = -11598.5757 EKtot = 2699.1494 EPtot = -14297.7251 BOND = 8.2936 ANGLE = 15.5301 DIHED = 17.7295 1-4 NB = 10.3556 1-4 EEL = 16.4191 VDWAALS = 2174.2716 EELEC = -16540.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1376.1397 VIRIAL = 1122.7139 VOLUME = 45941.6503 Density = 0.9829 ------------------------------------------------------------------------------ wrapping first mol.: -71.67319 0.00000 35.83659 wrapping first mol.: -71.67319 0.00000 35.83659 NSTEP = 2410000 TIME(PS) = 6820.000 TEMP(K) = 299.55 PRESS = -180.9 Etot = -11634.0303 EKtot = 2700.1541 EPtot = -14334.1844 BOND = 5.9484 ANGLE = 11.9388 DIHED = 17.9376 1-4 NB = 10.8169 1-4 EEL = 16.5283 VDWAALS = 2114.9356 EELEC = -16512.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1315.9005 VIRIAL = 1495.7096 VOLUME = 46023.9307 Density = 0.9812 ------------------------------------------------------------------------------ wrapping first mol.: -71.64153 0.00000 35.82076 wrapping first mol.: -71.64153 0.00000 35.82076 NSTEP = 2411000 TIME(PS) = 6822.000 TEMP(K) = 305.03 PRESS = -71.2 Etot = -11530.8659 EKtot = 2749.4900 EPtot = -14280.3559 BOND = 6.8282 ANGLE = 18.7693 DIHED = 17.7629 1-4 NB = 11.6880 1-4 EEL = 15.9253 VDWAALS = 2108.9850 EELEC = -16460.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.6326 VIRIAL = 1430.2675 VOLUME = 45962.7387 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -71.64237 0.00000 35.82119 wrapping first mol.: -71.64237 0.00000 35.82119 NSTEP = 2412000 TIME(PS) = 6824.000 TEMP(K) = 299.75 PRESS = -486.5 Etot = -11533.4021 EKtot = 2701.9414 EPtot = -14235.3435 BOND = 5.2526 ANGLE = 12.6226 DIHED = 17.3778 1-4 NB = 11.0337 1-4 EEL = 16.5764 VDWAALS = 2016.6083 EELEC = -16314.8149 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.3545 VIRIAL = 1832.1450 VOLUME = 45965.2194 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -71.53007 0.00000 35.76504 wrapping first mol.: -71.53007 0.00000 35.76504 NSTEP = 2413000 TIME(PS) = 6826.000 TEMP(K) = 293.84 PRESS = 61.1 Etot = -11664.7251 EKtot = 2648.6382 EPtot = -14313.3633 BOND = 7.8275 ANGLE = 17.2104 DIHED = 17.9588 1-4 NB = 8.9915 1-4 EEL = 17.3021 VDWAALS = 2132.5336 EELEC = -16515.1871 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.0317 VIRIAL = 1268.7113 VOLUME = 45748.2902 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -71.58497 0.00000 35.79249 wrapping first mol.: -71.58497 0.00000 35.79249 NSTEP = 2414000 TIME(PS) = 6828.000 TEMP(K) = 298.77 PRESS = 459.6 Etot = -11600.1557 EKtot = 2693.1160 EPtot = -14293.2717 BOND = 5.4019 ANGLE = 14.7513 DIHED = 17.4347 1-4 NB = 11.8763 1-4 EEL = 15.7502 VDWAALS = 2198.0878 EELEC = -16556.5739 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.4630 VIRIAL = 885.4568 VOLUME = 45852.8883 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -71.66449 0.00000 35.83224 wrapping first mol.: -71.66449 0.00000 35.83224 NSTEP = 2415000 TIME(PS) = 6830.000 TEMP(K) = 295.28 PRESS = -158.7 Etot = -11551.7527 EKtot = 2661.6375 EPtot = -14213.3901 BOND = 4.9901 ANGLE = 15.3159 DIHED = 17.3732 1-4 NB = 12.3295 1-4 EEL = 17.0670 VDWAALS = 2093.6781 EELEC = -16374.1439 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.7883 VIRIAL = 1503.4659 VOLUME = 46007.1302 Density = 0.9815 ------------------------------------------------------------------------------ wrapping first mol.: -71.56378 0.00000 35.78189 wrapping first mol.: -71.56378 0.00000 35.78189 NSTEP = 2416000 TIME(PS) = 6832.000 TEMP(K) = 299.96 PRESS = -377.2 Etot = -11607.7815 EKtot = 2703.8459 EPtot = -14311.6275 BOND = 4.4361 ANGLE = 16.9427 DIHED = 19.0947 1-4 NB = 11.7360 1-4 EEL = 16.0870 VDWAALS = 2050.4726 EELEC = -16430.3965 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.6851 VIRIAL = 1740.7832 VOLUME = 45813.8973 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -71.57296 0.00000 35.78648 wrapping first mol.: -71.57296 0.00000 35.78648 NSTEP = 2417000 TIME(PS) = 6834.000 TEMP(K) = 305.78 PRESS = 447.1 Etot = -11390.8159 EKtot = 2756.2800 EPtot = -14147.0959 BOND = 3.8790 ANGLE = 18.3324 DIHED = 17.3892 1-4 NB = 11.2272 1-4 EEL = 16.2894 VDWAALS = 2145.7994 EELEC = -16360.0126 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1385.1676 VIRIAL = 942.7975 VOLUME = 45829.8278 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -71.58674 0.00000 35.79337 wrapping first mol.: -71.58674 0.00000 35.79337 NSTEP = 2418000 TIME(PS) = 6836.000 TEMP(K) = 297.04 PRESS = -130.9 Etot = -11616.3699 EKtot = 2677.4836 EPtot = -14293.8535 BOND = 5.1272 ANGLE = 17.1799 DIHED = 18.3893 1-4 NB = 13.5119 1-4 EEL = 16.8451 VDWAALS = 2124.3699 EELEC = -16489.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.1407 VIRIAL = 1474.7656 VOLUME = 45857.4958 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -71.54840 0.00000 35.77420 wrapping first mol.: -71.54840 0.00000 35.77420 NSTEP = 2419000 TIME(PS) = 6838.000 TEMP(K) = 300.74 PRESS = 75.4 Etot = -11523.4874 EKtot = 2710.8081 EPtot = -14234.2955 BOND = 5.8865 ANGLE = 18.4185 DIHED = 18.7336 1-4 NB = 10.6467 1-4 EEL = 16.9629 VDWAALS = 2104.9259 EELEC = -16409.8697 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1336.9792 VIRIAL = 1262.4773 VOLUME = 45783.4386 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -71.54470 0.00000 35.77235 wrapping first mol.: -71.54470 0.00000 35.77235 NSTEP = 2420000 TIME(PS) = 6840.000 TEMP(K) = 298.54 PRESS = -184.2 Etot = -11642.3031 EKtot = 2691.0098 EPtot = -14333.3128 BOND = 6.4538 ANGLE = 18.3005 DIHED = 17.3447 1-4 NB = 11.2929 1-4 EEL = 15.9076 VDWAALS = 2102.4319 EELEC = -16505.0443 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1358.7097 VIRIAL = 1540.8079 VOLUME = 45776.8638 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -71.58996 0.00000 35.79498 wrapping first mol.: -71.58996 0.00000 35.79498 NSTEP = 2421000 TIME(PS) = 6842.000 TEMP(K) = 297.13 PRESS = -230.1 Etot = -11531.6456 EKtot = 2678.2622 EPtot = -14209.9078 BOND = 4.8969 ANGLE = 13.7073 DIHED = 17.9469 1-4 NB = 13.4045 1-4 EEL = 16.6165 VDWAALS = 2048.2762 EELEC = -16324.7561 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.8982 VIRIAL = 1561.7179 VOLUME = 45863.8785 Density = 0.9846 ------------------------------------------------------------------------------ wrapping first mol.: -71.70876 0.00000 35.85438 wrapping first mol.: -71.70876 0.00000 35.85438 NSTEP = 2422000 TIME(PS) = 6844.000 TEMP(K) = 301.74 PRESS = -372.9 Etot = -11569.9907 EKtot = 2719.8987 EPtot = -14289.8894 BOND = 4.8072 ANGLE = 10.7296 DIHED = 18.5607 1-4 NB = 11.3772 1-4 EEL = 15.9564 VDWAALS = 2061.8138 EELEC = -16413.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.3809 VIRIAL = 1735.4445 VOLUME = 46092.8850 Density = 0.9797 ------------------------------------------------------------------------------ wrapping first mol.: -71.58884 0.00000 35.79442 wrapping first mol.: -71.58884 0.00000 35.79442 NSTEP = 2423000 TIME(PS) = 6846.000 TEMP(K) = 304.42 PRESS = 200.5 Etot = -11532.5648 EKtot = 2743.9917 EPtot = -14276.5565 BOND = 2.8624 ANGLE = 18.2840 DIHED = 18.1716 1-4 NB = 12.4694 1-4 EEL = 16.0585 VDWAALS = 2173.5738 EELEC = -16517.9761 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.8856 VIRIAL = 1141.3656 VOLUME = 45860.8460 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -71.60822 0.00000 35.80411 wrapping first mol.: -71.60822 0.00000 35.80411 NSTEP = 2424000 TIME(PS) = 6848.000 TEMP(K) = 302.90 PRESS = -18.3 Etot = -11426.4114 EKtot = 2730.2944 EPtot = -14156.7058 BOND = 3.5087 ANGLE = 13.7138 DIHED = 17.8614 1-4 NB = 11.2680 1-4 EEL = 17.0190 VDWAALS = 2078.7661 EELEC = -16298.8428 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.4660 VIRIAL = 1367.5791 VOLUME = 45898.5493 Density = 0.9839 ------------------------------------------------------------------------------ wrapping first mol.: -71.62975 0.00000 35.81487 wrapping first mol.: -71.62975 0.00000 35.81487 NSTEP = 2425000 TIME(PS) = 6850.000 TEMP(K) = 300.69 PRESS = -40.3 Etot = -11559.9276 EKtot = 2710.3857 EPtot = -14270.3134 BOND = 7.7039 ANGLE = 13.3542 DIHED = 18.2062 1-4 NB = 11.3692 1-4 EEL = 17.6076 VDWAALS = 2120.8982 EELEC = -16459.4528 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.1770 VIRIAL = 1378.1948 VOLUME = 45940.0128 Density = 0.9830 ------------------------------------------------------------------------------ wrapping first mol.: -71.64565 0.00000 35.82283 wrapping first mol.: -71.64565 0.00000 35.82283 NSTEP = 2426000 TIME(PS) = 6852.000 TEMP(K) = 298.51 PRESS = 325.3 Etot = -11570.0900 EKtot = 2690.7188 EPtot = -14260.8087 BOND = 5.5074 ANGLE = 15.4145 DIHED = 18.8048 1-4 NB = 14.5482 1-4 EEL = 17.9048 VDWAALS = 2209.2257 EELEC = -16542.2141 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1326.3232 VIRIAL = 1003.4772 VOLUME = 45969.8724 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -71.61582 0.00000 35.80791 wrapping first mol.: -71.61582 0.00000 35.80791 NSTEP = 2427000 TIME(PS) = 6854.000 TEMP(K) = 305.93 PRESS = 11.7 Etot = -11576.4490 EKtot = 2757.6162 EPtot = -14334.0652 BOND = 4.4726 ANGLE = 10.1925 DIHED = 17.4857 1-4 NB = 10.5332 1-4 EEL = 17.1325 VDWAALS = 2150.3742 EELEC = -16544.2558 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1395.9378 VIRIAL = 1384.3859 VOLUME = 45913.1125 Density = 0.9836 ------------------------------------------------------------------------------ wrapping first mol.: -71.57454 0.00000 35.78727 wrapping first mol.: -71.57454 0.00000 35.78727 NSTEP = 2428000 TIME(PS) = 6856.000 TEMP(K) = 296.26 PRESS = 82.9 Etot = -11687.8674 EKtot = 2670.4841 EPtot = -14358.3515 BOND = 6.6265 ANGLE = 19.8526 DIHED = 17.2818 1-4 NB = 12.2827 1-4 EEL = 16.2650 VDWAALS = 2178.5632 EELEC = -16609.2233 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1347.5764 VIRIAL = 1265.5322 VOLUME = 45833.6075 Density = 0.9853 ------------------------------------------------------------------------------ wrapping first mol.: -71.54795 0.00000 35.77398 wrapping first mol.: -71.54795 0.00000 35.77398 NSTEP = 2429000 TIME(PS) = 6858.000 TEMP(K) = 298.10 PRESS = -77.0 Etot = -11654.0262 EKtot = 2687.0261 EPtot = -14341.0523 BOND = 5.7527 ANGLE = 14.7723 DIHED = 17.9669 1-4 NB = 10.6252 1-4 EEL = 17.7069 VDWAALS = 2139.0102 EELEC = -16546.8866 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1349.5898 VIRIAL = 1425.6589 VOLUME = 45782.8821 Density = 0.9863 ------------------------------------------------------------------------------ wrapping first mol.: -71.58803 0.00000 35.79401 wrapping first mol.: -71.58803 0.00000 35.79401 NSTEP = 2430000 TIME(PS) = 6860.000 TEMP(K) = 303.02 PRESS = -180.8 Etot = -11598.3855 EKtot = 2731.3511 EPtot = -14329.7365 BOND = 2.1367 ANGLE = 14.2441 DIHED = 18.4068 1-4 NB = 13.5494 1-4 EEL = 16.7234 VDWAALS = 2124.2817 EELEC = -16519.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.9934 VIRIAL = 1545.0304 VOLUME = 45860.0754 Density = 0.9847 ------------------------------------------------------------------------------ wrapping first mol.: -71.64593 0.00000 35.82296 wrapping first mol.: -71.64593 0.00000 35.82296 NSTEP = 2431000 TIME(PS) = 6862.000 TEMP(K) = 300.30 PRESS = -14.1 Etot = -11583.1943 EKtot = 2706.8911 EPtot = -14290.0854 BOND = 4.9898 ANGLE = 14.7267 DIHED = 18.5186 1-4 NB = 13.0120 1-4 EEL = 16.9660 VDWAALS = 2125.1115 EELEC = -16483.4101 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.3262 VIRIAL = 1379.3389 VOLUME = 45971.0939 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -71.60083 0.00000 35.80041 wrapping first mol.: -71.60083 0.00000 35.80041 NSTEP = 2432000 TIME(PS) = 6864.000 TEMP(K) = 306.91 PRESS = 215.0 Etot = -11580.3941 EKtot = 2766.4429 EPtot = -14346.8369 BOND = 7.9894 ANGLE = 15.3956 DIHED = 18.0818 1-4 NB = 10.7357 1-4 EEL = 15.3616 VDWAALS = 2185.4238 EELEC = -16599.8248 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1392.0016 VIRIAL = 1179.0294 VOLUME = 45883.8647 Density = 0.9842 ------------------------------------------------------------------------------ wrapping first mol.: -71.55941 0.00000 35.77971 wrapping first mol.: -71.55941 0.00000 35.77971 NSTEP = 2433000 TIME(PS) = 6866.000 TEMP(K) = 301.28 PRESS = 48.5 Etot = -11640.0636 EKtot = 2715.7251 EPtot = -14355.7887 BOND = 4.3789 ANGLE = 17.6268 DIHED = 18.1063 1-4 NB = 12.1575 1-4 EEL = 15.8753 VDWAALS = 2169.7289 EELEC = -16593.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.4269 VIRIAL = 1297.4230 VOLUME = 45804.6281 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -71.64258 0.00000 35.82129 wrapping first mol.: -71.64258 0.00000 35.82129 NSTEP = 2434000 TIME(PS) = 6868.000 TEMP(K) = 303.01 PRESS = 50.8 Etot = -11559.0894 EKtot = 2731.2896 EPtot = -14290.3790 BOND = 7.8654 ANGLE = 13.2389 DIHED = 17.5294 1-4 NB = 10.5130 1-4 EEL = 17.6444 VDWAALS = 2146.7162 EELEC = -16503.8862 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.3103 VIRIAL = 1308.8976 VOLUME = 45964.5179 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -71.54568 0.00000 35.77284 wrapping first mol.: -71.54568 0.00000 35.77284 NSTEP = 2435000 TIME(PS) = 6870.000 TEMP(K) = 299.20 PRESS = 5.1 Etot = -11553.7991 EKtot = 2696.9404 EPtot = -14250.7396 BOND = 5.7428 ANGLE = 14.3092 DIHED = 17.8756 1-4 NB = 13.2371 1-4 EEL = 17.2413 VDWAALS = 2116.4243 EELEC = -16435.5698 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.8427 VIRIAL = 1352.7852 VOLUME = 45778.3504 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -71.51095 0.00000 35.75547 wrapping first mol.: -71.51095 0.00000 35.75547 NSTEP = 2436000 TIME(PS) = 6872.000 TEMP(K) = 297.43 PRESS = 14.8 Etot = -11712.9837 EKtot = 2680.9792 EPtot = -14393.9630 BOND = 2.1802 ANGLE = 10.2122 DIHED = 18.1512 1-4 NB = 12.4846 1-4 EEL = 16.9668 VDWAALS = 2161.3634 EELEC = -16615.3215 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1360.3105 VIRIAL = 1345.7059 VOLUME = 45711.6981 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: -71.57166 0.00000 35.78583 wrapping first mol.: -71.57166 0.00000 35.78583 NSTEP = 2437000 TIME(PS) = 6874.000 TEMP(K) = 298.33 PRESS = 194.6 Etot = -11590.3847 EKtot = 2689.1240 EPtot = -14279.5087 BOND = 2.9329 ANGLE = 13.4734 DIHED = 17.6697 1-4 NB = 11.4080 1-4 EEL = 17.6725 VDWAALS = 2157.6992 EELEC = -16500.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1296.8525 VIRIAL = 1104.3153 VOLUME = 45827.8543 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -71.66168 0.00000 35.83084 wrapping first mol.: -71.66168 0.00000 35.83084 NSTEP = 2438000 TIME(PS) = 6876.000 TEMP(K) = 296.85 PRESS = 168.5 Etot = -11583.9541 EKtot = 2675.7788 EPtot = -14259.7329 BOND = 4.5133 ANGLE = 16.3747 DIHED = 19.0051 1-4 NB = 12.6283 1-4 EEL = 16.4766 VDWAALS = 2158.1042 EELEC = -16486.8350 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.4316 VIRIAL = 1181.0456 VOLUME = 46001.0563 Density = 0.9817 ------------------------------------------------------------------------------ wrapping first mol.: -71.62673 0.00000 35.81336 wrapping first mol.: -71.62673 0.00000 35.81336 NSTEP = 2439000 TIME(PS) = 6878.000 TEMP(K) = 299.98 PRESS = -362.3 Etot = -11619.2539 EKtot = 2704.0256 EPtot = -14323.2795 BOND = 8.0344 ANGLE = 14.5319 DIHED = 18.9752 1-4 NB = 11.0710 1-4 EEL = 15.0359 VDWAALS = 2074.2080 EELEC = -16465.1358 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.9959 VIRIAL = 1683.3700 VOLUME = 45934.8587 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -71.63993 0.00000 35.81996 wrapping first mol.: -71.63993 0.00000 35.81996 NSTEP = 2440000 TIME(PS) = 6880.000 TEMP(K) = 300.30 PRESS = 141.2 Etot = -11504.6050 EKtot = 2706.8835 EPtot = -14211.4886 BOND = 6.3649 ANGLE = 16.5230 DIHED = 17.7584 1-4 NB = 10.3799 1-4 EEL = 15.1789 VDWAALS = 2132.2410 EELEC = -16409.9348 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.2845 VIRIAL = 1193.1355 VOLUME = 45959.2299 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -71.62714 0.00000 35.81357 wrapping first mol.: -71.62714 0.00000 35.81357 NSTEP = 2441000 TIME(PS) = 6882.000 TEMP(K) = 301.72 PRESS = -328.8 Etot = -11495.9472 EKtot = 2719.6614 EPtot = -14215.6086 BOND = 4.8853 ANGLE = 14.5743 DIHED = 19.3823 1-4 NB = 13.5744 1-4 EEL = 16.4176 VDWAALS = 2044.8292 EELEC = -16329.2717 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.8072 VIRIAL = 1700.8969 VOLUME = 45935.5810 Density = 0.9831 ------------------------------------------------------------------------------ wrapping first mol.: -71.55490 0.00000 35.77745 wrapping first mol.: -71.55490 0.00000 35.77745 NSTEP = 2442000 TIME(PS) = 6884.000 TEMP(K) = 293.41 PRESS = 329.2 Etot = -11627.8038 EKtot = 2644.7739 EPtot = -14272.5777 BOND = 8.1715 ANGLE = 18.5983 DIHED = 18.8334 1-4 NB = 12.6235 1-4 EEL = 16.8249 VDWAALS = 2177.5092 EELEC = -16525.1385 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.1427 VIRIAL = 1019.6283 VOLUME = 45795.3850 Density = 0.9861 ------------------------------------------------------------------------------ wrapping first mol.: -71.75784 0.00000 35.87892 wrapping first mol.: -71.75784 0.00000 35.87892 NSTEP = 2443000 TIME(PS) = 6886.000 TEMP(K) = 296.74 PRESS = 164.3 Etot = -11637.0037 EKtot = 2674.7515 EPtot = -14311.7551 BOND = 6.3192 ANGLE = 10.3263 DIHED = 18.1957 1-4 NB = 10.6903 1-4 EEL = 17.0381 VDWAALS = 2173.0014 EELEC = -16547.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1359.9644 VIRIAL = 1196.1168 VOLUME = 46186.4892 Density = 0.9777 ------------------------------------------------------------------------------ wrapping first mol.: -71.70152 0.00000 35.85076 wrapping first mol.: -71.70152 0.00000 35.85076 NSTEP = 2444000 TIME(PS) = 6888.000 TEMP(K) = 296.85 PRESS = 157.6 Etot = -11558.1783 EKtot = 2675.7664 EPtot = -14233.9447 BOND = 2.2870 ANGLE = 20.7494 DIHED = 17.6826 1-4 NB = 13.6906 1-4 EEL = 15.5822 VDWAALS = 2156.1369 EELEC = -16460.0734 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1323.3981 VIRIAL = 1166.6472 VOLUME = 46077.8302 Density = 0.9800 ------------------------------------------------------------------------------ wrapping first mol.: -71.52883 0.00000 35.76442 wrapping first mol.: -71.52883 0.00000 35.76442 NSTEP = 2445000 TIME(PS) = 6890.000 TEMP(K) = 303.49 PRESS = -9.7 Etot = -11528.4500 EKtot = 2735.6545 EPtot = -14264.1046 BOND = 2.6462 ANGLE = 15.4141 DIHED = 17.4148 1-4 NB = 14.6914 1-4 EEL = 16.7261 VDWAALS = 2119.0018 EELEC = -16449.9990 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.6674 VIRIAL = 1376.2014 VOLUME = 45746.0577 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -71.51166 0.00000 35.75583 wrapping first mol.: -71.51166 0.00000 35.75583 NSTEP = 2446000 TIME(PS) = 6892.000 TEMP(K) = 292.11 PRESS = 605.6 Etot = -11665.2441 EKtot = 2633.0652 EPtot = -14298.3093 BOND = 4.3432 ANGLE = 16.6700 DIHED = 17.2494 1-4 NB = 12.4806 1-4 EEL = 16.0613 VDWAALS = 2267.4224 EELEC = -16632.5362 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1282.9793 VIRIAL = 685.2281 VOLUME = 45711.8517 Density = 0.9879 ------------------------------------------------------------------------------ wrapping first mol.: -71.55700 0.00000 35.77850 wrapping first mol.: -71.55700 0.00000 35.77850 NSTEP = 2447000 TIME(PS) = 6894.000 TEMP(K) = 293.79 PRESS = 254.5 Etot = -11641.7994 EKtot = 2648.1960 EPtot = -14289.9954 BOND = 3.3719 ANGLE = 17.2627 DIHED = 19.0109 1-4 NB = 11.5362 1-4 EEL = 17.0630 VDWAALS = 2176.6833 EELEC = -16534.9234 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1327.3092 VIRIAL = 1075.6113 VOLUME = 45799.5754 Density = 0.9860 ------------------------------------------------------------------------------ wrapping first mol.: -71.60319 0.00000 35.80159 wrapping first mol.: -71.60319 0.00000 35.80159 NSTEP = 2448000 TIME(PS) = 6896.000 TEMP(K) = 307.12 PRESS = -65.3 Etot = -11542.0755 EKtot = 2768.3254 EPtot = -14310.4010 BOND = 4.9478 ANGLE = 14.7336 DIHED = 18.0593 1-4 NB = 10.7698 1-4 EEL = 15.9443 VDWAALS = 2107.8318 EELEC = -16482.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.1614 VIRIAL = 1438.8131 VOLUME = 45888.9793 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -71.61231 0.00000 35.80616 wrapping first mol.: -71.61231 0.00000 35.80616 NSTEP = 2449000 TIME(PS) = 6898.000 TEMP(K) = 304.47 PRESS = -208.8 Etot = -11493.5782 EKtot = 2744.4224 EPtot = -14238.0005 BOND = 5.5343 ANGLE = 18.2378 DIHED = 17.5134 1-4 NB = 10.4294 1-4 EEL = 15.8597 VDWAALS = 2072.1633 EELEC = -16377.7385 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1353.1096 VIRIAL = 1560.0419 VOLUME = 45906.8158 Density = 0.9837 ------------------------------------------------------------------------------ wrapping first mol.: -71.63843 0.00000 35.81921 wrapping first mol.: -71.63843 0.00000 35.81921 NSTEP = 2450000 TIME(PS) = 6900.000 TEMP(K) = 301.86 PRESS = 382.4 Etot = -11502.1916 EKtot = 2720.9006 EPtot = -14223.0923 BOND = 4.2175 ANGLE = 14.0945 DIHED = 18.5763 1-4 NB = 11.6426 1-4 EEL = 16.0399 VDWAALS = 2186.6531 EELEC = -16474.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1377.3735 VIRIAL = 997.9789 VOLUME = 45955.8495 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -71.63701 0.00000 35.81850 wrapping first mol.: -71.63701 0.00000 35.81850 NSTEP = 2451000 TIME(PS) = 6902.000 TEMP(K) = 301.89 PRESS = -702.5 Etot = -11519.4661 EKtot = 2721.2039 EPtot = -14240.6699 BOND = 7.5527 ANGLE = 14.7034 DIHED = 17.6334 1-4 NB = 10.8853 1-4 EEL = 17.3100 VDWAALS = 1959.9015 EELEC = -16268.6562 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1380.4349 VIRIAL = 2077.5074 VOLUME = 45955.3354 Density = 0.9826 ------------------------------------------------------------------------------ wrapping first mol.: -71.63617 0.00000 35.81808 wrapping first mol.: -71.63617 0.00000 35.81808 NSTEP = 2452000 TIME(PS) = 6904.000 TEMP(K) = 300.81 PRESS = 255.2 Etot = -11609.8710 EKtot = 2711.5159 EPtot = -14321.3869 BOND = 3.6752 ANGLE = 17.8550 DIHED = 18.0593 1-4 NB = 14.1189 1-4 EEL = 17.4888 VDWAALS = 2194.4268 EELEC = -16587.0109 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1337.0828 VIRIAL = 1083.8572 VOLUME = 45951.7593 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -71.56235 0.00000 35.78117 wrapping first mol.: -71.56235 0.00000 35.78117 NSTEP = 2453000 TIME(PS) = 6906.000 TEMP(K) = 303.59 PRESS = 56.6 Etot = -11509.1368 EKtot = 2736.4949 EPtot = -14245.6317 BOND = 4.1866 ANGLE = 9.6366 DIHED = 17.5249 1-4 NB = 11.9911 1-4 EEL = 17.2221 VDWAALS = 2101.2789 EELEC = -16407.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1393.6796 VIRIAL = 1337.7277 VOLUME = 45810.2532 Density = 0.9858 ------------------------------------------------------------------------------ wrapping first mol.: -71.61989 0.00000 35.80994 wrapping first mol.: -71.61989 0.00000 35.80994 NSTEP = 2454000 TIME(PS) = 6908.000 TEMP(K) = 301.82 PRESS = -76.8 Etot = -11532.8442 EKtot = 2720.5425 EPtot = -14253.3867 BOND = 3.2702 ANGLE = 22.4936 DIHED = 17.9093 1-4 NB = 12.9419 1-4 EEL = 17.5747 VDWAALS = 2111.3627 EELEC = -16438.9391 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.2998 VIRIAL = 1419.3971 VOLUME = 45921.1156 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -71.58535 0.00000 35.79267 wrapping first mol.: -71.58535 0.00000 35.79267 NSTEP = 2455000 TIME(PS) = 6910.000 TEMP(K) = 291.40 PRESS = -3.4 Etot = -11747.0232 EKtot = 2626.6152 EPtot = -14373.6384 BOND = 5.8853 ANGLE = 12.1918 DIHED = 17.2021 1-4 NB = 9.2707 1-4 EEL = 17.1026 VDWAALS = 2176.7503 EELEC = -16612.0411 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1277.0397 VIRIAL = 1280.4141 VOLUME = 45854.5593 Density = 0.9848 ------------------------------------------------------------------------------ wrapping first mol.: -71.51496 0.00000 35.75748 wrapping first mol.: -71.51496 0.00000 35.75748 NSTEP = 2456000 TIME(PS) = 6912.000 TEMP(K) = 301.24 PRESS = 192.9 Etot = -11602.2678 EKtot = 2715.3386 EPtot = -14317.6064 BOND = 5.6849 ANGLE = 13.0624 DIHED = 17.7642 1-4 NB = 12.1750 1-4 EEL = 17.5875 VDWAALS = 2171.4659 EELEC = -16555.3462 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1369.0550 VIRIAL = 1178.6622 VOLUME = 45719.0198 Density = 0.9877 ------------------------------------------------------------------------------ wrapping first mol.: -71.46518 0.00000 35.73259 wrapping first mol.: -71.46518 0.00000 35.73259 NSTEP = 2457000 TIME(PS) = 6914.000 TEMP(K) = 299.79 PRESS = -88.8 Etot = -11515.1686 EKtot = 2702.2605 EPtot = -14217.4291 BOND = 5.0785 ANGLE = 15.3436 DIHED = 18.7576 1-4 NB = 10.8063 1-4 EEL = 16.4437 VDWAALS = 2068.1042 EELEC = -16351.9632 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1343.9815 VIRIAL = 1431.4590 VOLUME = 45624.2051 Density = 0.9898 ------------------------------------------------------------------------------ wrapping first mol.: -71.53792 0.00000 35.76896 wrapping first mol.: -71.53792 0.00000 35.76896 NSTEP = 2458000 TIME(PS) = 6916.000 TEMP(K) = 301.46 PRESS = -314.0 Etot = -11541.1195 EKtot = 2717.3098 EPtot = -14258.4293 BOND = 6.1526 ANGLE = 18.2462 DIHED = 17.9950 1-4 NB = 10.1520 1-4 EEL = 16.0890 VDWAALS = 2044.9802 EELEC = -16372.0442 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1338.5348 VIRIAL = 1648.7761 VOLUME = 45764.1128 Density = 0.9868 ------------------------------------------------------------------------------ wrapping first mol.: -71.57035 0.00000 35.78518 wrapping first mol.: -71.57035 0.00000 35.78518 NSTEP = 2459000 TIME(PS) = 6918.000 TEMP(K) = 296.80 PRESS = -231.3 Etot = -11592.7992 EKtot = 2675.3169 EPtot = -14268.1160 BOND = 3.2575 ANGLE = 11.6228 DIHED = 17.7566 1-4 NB = 12.2733 1-4 EEL = 16.2034 VDWAALS = 2081.8980 EELEC = -16411.1276 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1328.2534 VIRIAL = 1557.1539 VOLUME = 45826.2180 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -71.56305 0.00000 35.78152 wrapping first mol.: -71.56305 0.00000 35.78152 NSTEP = 2460000 TIME(PS) = 6920.000 TEMP(K) = 302.69 PRESS = -62.2 Etot = -11592.7061 EKtot = 2728.3838 EPtot = -14321.0899 BOND = 9.8164 ANGLE = 8.8471 DIHED = 19.2980 1-4 NB = 9.4901 1-4 EEL = 16.1372 VDWAALS = 2116.9784 EELEC = -16501.6572 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1357.5918 VIRIAL = 1419.0995 VOLUME = 45811.8357 Density = 0.9857 ------------------------------------------------------------------------------ wrapping first mol.: -71.46270 0.00000 35.73135 wrapping first mol.: -71.46270 0.00000 35.73135 NSTEP = 2461000 TIME(PS) = 6922.000 TEMP(K) = 295.82 PRESS = -21.2 Etot = -11670.3095 EKtot = 2666.4639 EPtot = -14336.7734 BOND = 7.5584 ANGLE = 13.6864 DIHED = 18.2457 1-4 NB = 10.8805 1-4 EEL = 17.1782 VDWAALS = 2155.4873 EELEC = -16559.8098 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.2486 VIRIAL = 1361.1652 VOLUME = 45619.3147 Density = 0.9899 ------------------------------------------------------------------------------ wrapping first mol.: -71.47971 0.00000 35.73985 wrapping first mol.: -71.47971 0.00000 35.73985 NSTEP = 2462000 TIME(PS) = 6924.000 TEMP(K) = 301.93 PRESS = -86.8 Etot = -11531.7019 EKtot = 2721.5310 EPtot = -14253.2329 BOND = 6.0836 ANGLE = 13.0026 DIHED = 17.0147 1-4 NB = 9.8247 1-4 EEL = 17.7367 VDWAALS = 2099.4678 EELEC = -16416.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1348.3727 VIRIAL = 1433.9027 VOLUME = 45652.0250 Density = 0.9892 ------------------------------------------------------------------------------ wrapping first mol.: -71.55877 0.00000 35.77939 wrapping first mol.: -71.55877 0.00000 35.77939 NSTEP = 2463000 TIME(PS) = 6926.000 TEMP(K) = 294.62 PRESS = -317.9 Etot = -11535.4856 EKtot = 2655.7058 EPtot = -14191.1914 BOND = 5.9736 ANGLE = 15.7137 DIHED = 18.0766 1-4 NB = 10.9137 1-4 EEL = 16.3666 VDWAALS = 2020.6210 EELEC = -16278.8566 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1339.1008 VIRIAL = 1653.5391 VOLUME = 45804.1507 Density = 0.9859 ------------------------------------------------------------------------------ wrapping first mol.: -71.57069 0.00000 35.78535 wrapping first mol.: -71.57069 0.00000 35.78535 NSTEP = 2464000 TIME(PS) = 6928.000 TEMP(K) = 303.19 PRESS = -287.1 Etot = -11466.6321 EKtot = 2732.9077 EPtot = -14199.5398 BOND = 7.4820 ANGLE = 17.9279 DIHED = 17.8467 1-4 NB = 9.8055 1-4 EEL = 17.6448 VDWAALS = 2020.3653 EELEC = -16290.6120 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1361.6844 VIRIAL = 1645.7731 VOLUME = 45826.9841 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -71.54554 0.00000 35.77277 wrapping first mol.: -71.54554 0.00000 35.77277 NSTEP = 2465000 TIME(PS) = 6930.000 TEMP(K) = 304.67 PRESS = 140.2 Etot = -11537.6314 EKtot = 2746.2927 EPtot = -14283.9241 BOND = 1.5627 ANGLE = 17.5918 DIHED = 17.3433 1-4 NB = 13.2192 1-4 EEL = 17.7167 VDWAALS = 2147.4694 EELEC = -16498.8272 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1367.0823 VIRIAL = 1228.4603 VOLUME = 45777.8065 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -71.61910 0.00000 35.80955 wrapping first mol.: -71.61910 0.00000 35.80955 NSTEP = 2466000 TIME(PS) = 6932.000 TEMP(K) = 304.69 PRESS = 177.0 Etot = -11538.1843 EKtot = 2746.4707 EPtot = -14284.6550 BOND = 5.3961 ANGLE = 22.2674 DIHED = 16.7366 1-4 NB = 14.5645 1-4 EEL = 16.6654 VDWAALS = 2161.7081 EELEC = -16521.9930 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1363.0701 VIRIAL = 1187.5962 VOLUME = 45919.0712 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -71.63726 0.00000 35.81863 wrapping first mol.: -71.63726 0.00000 35.81863 NSTEP = 2467000 TIME(PS) = 6934.000 TEMP(K) = 299.72 PRESS = 194.9 Etot = -11526.6751 EKtot = 2701.6853 EPtot = -14228.3604 BOND = 4.6059 ANGLE = 12.0316 DIHED = 18.1062 1-4 NB = 11.1381 1-4 EEL = 16.9636 VDWAALS = 2156.7416 EELEC = -16447.9474 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1319.8769 VIRIAL = 1126.4871 VOLUME = 45953.9739 Density = 0.9827 ------------------------------------------------------------------------------ wrapping first mol.: -71.64255 0.00000 35.82128 wrapping first mol.: -71.64255 0.00000 35.82128 NSTEP = 2468000 TIME(PS) = 6936.000 TEMP(K) = 301.68 PRESS = -148.0 Etot = -11558.9619 EKtot = 2719.2991 EPtot = -14278.2609 BOND = 2.3870 ANGLE = 12.8065 DIHED = 18.0276 1-4 NB = 11.4474 1-4 EEL = 16.6698 VDWAALS = 2112.3312 EELEC = -16451.9306 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1329.3158 VIRIAL = 1476.1659 VOLUME = 45964.8712 Density = 0.9824 ------------------------------------------------------------------------------ wrapping first mol.: -71.67140 0.00000 35.83570 wrapping first mol.: -71.67140 0.00000 35.83570 NSTEP = 2469000 TIME(PS) = 6938.000 TEMP(K) = 295.09 PRESS = -141.3 Etot = -11578.2390 EKtot = 2659.9412 EPtot = -14238.1802 BOND = 5.2875 ANGLE = 13.8692 DIHED = 18.9793 1-4 NB = 10.4528 1-4 EEL = 15.4982 VDWAALS = 2097.6690 EELEC = -16399.9361 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1307.6221 VIRIAL = 1447.9739 VOLUME = 46020.4008 Density = 0.9813 ------------------------------------------------------------------------------ wrapping first mol.: -71.54348 0.00000 35.77174 wrapping first mol.: -71.54348 0.00000 35.77174 NSTEP = 2470000 TIME(PS) = 6940.000 TEMP(K) = 299.15 PRESS = -437.4 Etot = -11637.7222 EKtot = 2696.5227 EPtot = -14334.2449 BOND = 4.6239 ANGLE = 12.6799 DIHED = 18.9391 1-4 NB = 13.2307 1-4 EEL = 17.1404 VDWAALS = 2052.0863 EELEC = -16452.9452 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1320.6975 VIRIAL = 1752.9635 VOLUME = 45775.0276 Density = 0.9865 ------------------------------------------------------------------------------ wrapping first mol.: -71.49773 0.00000 35.74887 wrapping first mol.: -71.49773 0.00000 35.74887 NSTEP = 2471000 TIME(PS) = 6942.000 TEMP(K) = 294.77 PRESS = 166.0 Etot = -11634.2719 EKtot = 2657.0000 EPtot = -14291.2719 BOND = 4.4670 ANGLE = 18.9669 DIHED = 18.1951 1-4 NB = 13.0829 1-4 EEL = 15.7050 VDWAALS = 2167.9029 EELEC = -16529.5917 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1285.3687 VIRIAL = 1121.6124 VOLUME = 45686.0503 Density = 0.9884 ------------------------------------------------------------------------------ wrapping first mol.: -71.46799 0.00000 35.73400 wrapping first mol.: -71.46799 0.00000 35.73400 NSTEP = 2472000 TIME(PS) = 6944.000 TEMP(K) = 305.34 PRESS = 449.0 Etot = -11479.0767 EKtot = 2752.3076 EPtot = -14231.3844 BOND = 3.8227 ANGLE = 11.1591 DIHED = 17.8359 1-4 NB = 11.8474 1-4 EEL = 15.7268 VDWAALS = 2173.0854 EELEC = -16464.8617 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1395.8568 VIRIAL = 953.5501 VOLUME = 45628.4927 Density = 0.9897 ------------------------------------------------------------------------------ wrapping first mol.: -71.52404 0.00000 35.76202 wrapping first mol.: -71.52404 0.00000 35.76202 NSTEP = 2473000 TIME(PS) = 6946.000 TEMP(K) = 307.27 PRESS = 170.3 Etot = -11613.9852 EKtot = 2769.7324 EPtot = -14383.7176 BOND = 3.9503 ANGLE = 12.0287 DIHED = 17.9931 1-4 NB = 9.8629 1-4 EEL = 15.6673 VDWAALS = 2190.3946 EELEC = -16633.6145 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.5111 VIRIAL = 1206.3759 VOLUME = 45736.4886 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -71.54287 0.00000 35.77144 wrapping first mol.: -71.54287 0.00000 35.77144 NSTEP = 2474000 TIME(PS) = 6948.000 TEMP(K) = 299.32 PRESS = 33.3 Etot = -11499.9602 EKtot = 2698.0361 EPtot = -14197.9963 BOND = 4.3760 ANGLE = 10.3734 DIHED = 18.1345 1-4 NB = 11.8095 1-4 EEL = 16.8485 VDWAALS = 2098.5174 EELEC = -16358.0555 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1344.6028 VIRIAL = 1311.7392 VOLUME = 45772.9077 Density = 0.9866 ------------------------------------------------------------------------------ wrapping first mol.: -71.62028 0.00000 35.81014 wrapping first mol.: -71.62028 0.00000 35.81014 NSTEP = 2475000 TIME(PS) = 6950.000 TEMP(K) = 293.30 PRESS = -38.2 Etot = -11619.2387 EKtot = 2643.7686 EPtot = -14263.0072 BOND = 1.4354 ANGLE = 19.4473 DIHED = 18.3844 1-4 NB = 14.2462 1-4 EEL = 16.7114 VDWAALS = 2116.8307 EELEC = -16450.0626 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1301.1577 VIRIAL = 1339.0034 VOLUME = 45921.7850 Density = 0.9834 ------------------------------------------------------------------------------ wrapping first mol.: -71.53928 0.00000 35.76964 wrapping first mol.: -71.53928 0.00000 35.76964 NSTEP = 2476000 TIME(PS) = 6952.000 TEMP(K) = 300.01 PRESS = 262.1 Etot = -11479.1716 EKtot = 2704.2634 EPtot = -14183.4350 BOND = 6.4416 ANGLE = 15.3528 DIHED = 18.5600 1-4 NB = 13.6164 1-4 EEL = 16.4890 VDWAALS = 2145.8336 EELEC = -16399.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1351.5153 VIRIAL = 1092.5000 VOLUME = 45765.5378 Density = 0.9867 ------------------------------------------------------------------------------ wrapping first mol.: -71.49510 0.00000 35.74755 wrapping first mol.: -71.49510 0.00000 35.74755 NSTEP = 2477000 TIME(PS) = 6954.000 TEMP(K) = 305.26 PRESS = 3.3 Etot = -11578.1973 EKtot = 2751.6182 EPtot = -14329.8155 BOND = 3.4603 ANGLE = 15.6521 DIHED = 17.2546 1-4 NB = 9.4188 1-4 EEL = 16.4756 VDWAALS = 2138.4435 EELEC = -16530.5204 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.6647 VIRIAL = 1362.4217 VOLUME = 45681.3313 Density = 0.9885 ------------------------------------------------------------------------------ wrapping first mol.: -71.64171 0.00000 35.82085 wrapping first mol.: -71.64171 0.00000 35.82085 NSTEP = 2478000 TIME(PS) = 6956.000 TEMP(K) = 302.53 PRESS = 500.8 Etot = -11483.7380 EKtot = 2726.9788 EPtot = -14210.7168 BOND = 7.8705 ANGLE = 16.8785 DIHED = 18.2328 1-4 NB = 10.9970 1-4 EEL = 17.8932 VDWAALS = 2211.4295 EELEC = -16494.0183 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1370.4680 VIRIAL = 873.4918 VOLUME = 45961.9119 Density = 0.9825 ------------------------------------------------------------------------------ wrapping first mol.: -71.65512 0.00000 35.82756 wrapping first mol.: -71.65512 0.00000 35.82756 NSTEP = 2479000 TIME(PS) = 6958.000 TEMP(K) = 296.99 PRESS = -191.8 Etot = -11578.8391 EKtot = 2677.0820 EPtot = -14255.9211 BOND = 8.0161 ANGLE = 11.7483 DIHED = 18.3356 1-4 NB = 10.5382 1-4 EEL = 18.0684 VDWAALS = 2079.6110 EELEC = -16402.2388 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1368.4163 VIRIAL = 1558.8943 VOLUME = 45989.1558 Density = 0.9819 ------------------------------------------------------------------------------ wrapping first mol.: -71.65799 0.00000 35.82900 wrapping first mol.: -71.65799 0.00000 35.82900 NSTEP = 2480000 TIME(PS) = 6960.000 TEMP(K) = 292.86 PRESS = 175.7 Etot = -11586.3576 EKtot = 2639.8403 EPtot = -14226.1980 BOND = 4.9597 ANGLE = 9.8485 DIHED = 18.3182 1-4 NB = 11.0444 1-4 EEL = 16.3269 VDWAALS = 2144.4565 EELEC = -16431.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1333.5215 VIRIAL = 1159.0883 VOLUME = 45993.9353 Density = 0.9818 ------------------------------------------------------------------------------ wrapping first mol.: -71.60232 0.00000 35.80116 wrapping first mol.: -71.60232 0.00000 35.80116 NSTEP = 2481000 TIME(PS) = 6962.000 TEMP(K) = 302.41 PRESS = -471.0 Etot = -11610.0013 EKtot = 2725.8779 EPtot = -14335.8792 BOND = 6.0129 ANGLE = 13.7519 DIHED = 18.8034 1-4 NB = 10.9742 1-4 EEL = 17.8489 VDWAALS = 2049.7864 EELEC = -16453.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1356.8377 VIRIAL = 1823.5276 VOLUME = 45888.1372 Density = 0.9841 ------------------------------------------------------------------------------ wrapping first mol.: -71.59658 0.00000 35.79829 wrapping first mol.: -71.59658 0.00000 35.79829 NSTEP = 2482000 TIME(PS) = 6964.000 TEMP(K) = 296.01 PRESS = 28.3 Etot = -11568.3705 EKtot = 2668.2466 EPtot = -14236.6170 BOND = 4.4614 ANGLE = 15.9042 DIHED = 19.1384 1-4 NB = 11.0082 1-4 EEL = 16.4787 VDWAALS = 2128.4733 EELEC = -16432.0813 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1300.5781 VIRIAL = 1272.5353 VOLUME = 45876.0837 Density = 0.9843 ------------------------------------------------------------------------------ wrapping first mol.: -71.53396 0.00000 35.76698 wrapping first mol.: -71.53396 0.00000 35.76698 NSTEP = 2483000 TIME(PS) = 6966.000 TEMP(K) = 299.39 PRESS = -49.0 Etot = -11474.7172 EKtot = 2698.6484 EPtot = -14173.3657 BOND = 4.8870 ANGLE = 18.9854 DIHED = 18.3556 1-4 NB = 12.4721 1-4 EEL = 17.2431 VDWAALS = 2072.1813 EELEC = -16317.4902 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1302.0283 VIRIAL = 1350.4735 VOLUME = 45755.9793 Density = 0.9869 ------------------------------------------------------------------------------ wrapping first mol.: -71.50229 0.00000 35.75114 wrapping first mol.: -71.50229 0.00000 35.75114 NSTEP = 2484000 TIME(PS) = 6968.000 TEMP(K) = 299.76 PRESS = 224.4 Etot = -11542.4684 EKtot = 2702.0212 EPtot = -14244.4896 BOND = 4.3432 ANGLE = 11.9360 DIHED = 16.8929 1-4 NB = 10.3185 1-4 EEL = 16.8749 VDWAALS = 2139.8631 EELEC = -16444.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1365.2504 VIRIAL = 1143.8979 VOLUME = 45694.6659 Density = 0.9883 ------------------------------------------------------------------------------ wrapping first mol.: -71.57248 0.00000 35.78624 wrapping first mol.: -71.57248 0.00000 35.78624 NSTEP = 2485000 TIME(PS) = 6970.000 TEMP(K) = 305.54 PRESS = 328.4 Etot = -11640.2536 EKtot = 2754.1243 EPtot = -14394.3779 BOND = 5.1707 ANGLE = 12.4856 DIHED = 17.4880 1-4 NB = 11.0562 1-4 EEL = 17.5260 VDWAALS = 2209.9968 EELEC = -16668.1012 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1375.9828 VIRIAL = 1051.0310 VOLUME = 45829.1505 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -71.60586 0.00000 35.80293 wrapping first mol.: -71.60586 0.00000 35.80293 NSTEP = 2486000 TIME(PS) = 6972.000 TEMP(K) = 305.59 PRESS = 205.1 Etot = -11475.0312 EKtot = 2754.5593 EPtot = -14229.5905 BOND = 2.7559 ANGLE = 15.6791 DIHED = 18.2419 1-4 NB = 12.4235 1-4 EEL = 17.4985 VDWAALS = 2144.7466 EELEC = -16440.9361 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1374.5278 VIRIAL = 1171.3233 VOLUME = 45893.5651 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -71.64527 0.00000 35.82264 wrapping first mol.: -71.64527 0.00000 35.82264 NSTEP = 2487000 TIME(PS) = 6974.000 TEMP(K) = 299.91 PRESS = 280.7 Etot = -11569.7250 EKtot = 2703.3240 EPtot = -14273.0490 BOND = 4.9486 ANGLE = 10.4343 DIHED = 18.1414 1-4 NB = 11.3200 1-4 EEL = 18.1342 VDWAALS = 2165.7771 EELEC = -16501.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1341.1354 VIRIAL = 1062.5503 VOLUME = 45969.2248 Density = 0.9823 ------------------------------------------------------------------------------ wrapping first mol.: -71.67118 0.00000 35.83559 wrapping first mol.: -71.67118 0.00000 35.83559 NSTEP = 2488000 TIME(PS) = 6976.000 TEMP(K) = 298.13 PRESS = -185.1 Etot = -11663.1681 EKtot = 2687.3125 EPtot = -14350.4806 BOND = 9.5096 ANGLE = 15.6831 DIHED = 19.0491 1-4 NB = 12.0412 1-4 EEL = 16.5579 VDWAALS = 2140.6510 EELEC = -16563.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1324.3059 VIRIAL = 1508.1817 VOLUME = 46020.0672 Density = 0.9813 ------------------------------------------------------------------------------ wrapping first mol.: -71.56849 0.00000 35.78425 wrapping first mol.: -71.56849 0.00000 35.78425 NSTEP = 2489000 TIME(PS) = 6978.000 TEMP(K) = 295.85 PRESS = -90.0 Etot = -11634.9380 EKtot = 2666.7739 EPtot = -14301.7119 BOND = 3.4478 ANGLE = 10.6992 DIHED = 17.9620 1-4 NB = 10.7178 1-4 EEL = 16.8622 VDWAALS = 2139.8098 EELEC = -16501.2108 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1330.1261 VIRIAL = 1419.1825 VOLUME = 45822.3529 Density = 0.9855 ------------------------------------------------------------------------------ wrapping first mol.: -71.57009 0.00000 35.78504 wrapping first mol.: -71.57009 0.00000 35.78504 NSTEP = 2490000 TIME(PS) = 6980.000 TEMP(K) = 295.06 PRESS = 221.7 Etot = -11673.0307 EKtot = 2659.6575 EPtot = -14332.6882 BOND = 2.6207 ANGLE = 14.0942 DIHED = 18.2105 1-4 NB = 16.0727 1-4 EEL = 16.8286 VDWAALS = 2200.0908 EELEC = -16600.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1311.8935 VIRIAL = 1092.5891 VOLUME = 45824.7797 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -71.64858 0.00000 35.82429 wrapping first mol.: -71.64858 0.00000 35.82429 NSTEP = 2491000 TIME(PS) = 6982.000 TEMP(K) = 298.51 PRESS = 348.4 Etot = -11473.1185 EKtot = 2690.6995 EPtot = -14163.8179 BOND = 2.9665 ANGLE = 16.3692 DIHED = 17.8210 1-4 NB = 11.8170 1-4 EEL = 16.5905 VDWAALS = 2159.4313 EELEC = -16388.8133 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.9811 VIRIAL = 995.1799 VOLUME = 45975.4572 Density = 0.9822 ------------------------------------------------------------------------------ wrapping first mol.: -71.67838 0.00000 35.83919 wrapping first mol.: -71.67838 0.00000 35.83919 NSTEP = 2492000 TIME(PS) = 6984.000 TEMP(K) = 294.51 PRESS = -322.9 Etot = -11621.7120 EKtot = 2654.6750 EPtot = -14276.3871 BOND = 4.6406 ANGLE = 13.3880 DIHED = 18.7426 1-4 NB = 11.6818 1-4 EEL = 16.8680 VDWAALS = 2063.9284 EELEC = -16405.6365 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1354.8724 VIRIAL = 1675.8158 VOLUME = 46034.2220 Density = 0.9810 ------------------------------------------------------------------------------ wrapping first mol.: -71.53025 0.00000 35.76512 wrapping first mol.: -71.53025 0.00000 35.76512 NSTEP = 2493000 TIME(PS) = 6986.000 TEMP(K) = 299.52 PRESS = 119.7 Etot = -11601.5938 EKtot = 2699.8596 EPtot = -14301.4534 BOND = 5.2601 ANGLE = 17.2232 DIHED = 18.5807 1-4 NB = 11.8877 1-4 EEL = 16.6093 VDWAALS = 2145.5339 EELEC = -16516.5484 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.4853 VIRIAL = 1216.2084 VOLUME = 45748.5015 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -71.60577 0.00000 35.80289 wrapping first mol.: -71.60577 0.00000 35.80289 NSTEP = 2494000 TIME(PS) = 6988.000 TEMP(K) = 298.50 PRESS = 340.1 Etot = -11540.5330 EKtot = 2690.6157 EPtot = -14231.1487 BOND = 4.7980 ANGLE = 18.2600 DIHED = 18.5485 1-4 NB = 11.7371 1-4 EEL = 16.1418 VDWAALS = 2175.0004 EELEC = -16475.6346 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1316.5987 VIRIAL = 979.6416 VOLUME = 45893.1177 Density = 0.9840 ------------------------------------------------------------------------------ wrapping first mol.: -71.56964 0.00000 35.78482 wrapping first mol.: -71.56964 0.00000 35.78482 NSTEP = 2495000 TIME(PS) = 6990.000 TEMP(K) = 298.45 PRESS = -366.6 Etot = -11666.8355 EKtot = 2690.1697 EPtot = -14357.0052 BOND = 5.3664 ANGLE = 17.2087 DIHED = 17.5148 1-4 NB = 11.0534 1-4 EEL = 17.8966 VDWAALS = 2067.7531 EELEC = -16493.7982 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1342.7026 VIRIAL = 1705.3838 VOLUME = 45825.1182 Density = 0.9854 ------------------------------------------------------------------------------ wrapping first mol.: -71.52557 0.00000 35.76278 wrapping first mol.: -71.52557 0.00000 35.76278 NSTEP = 2496000 TIME(PS) = 6992.000 TEMP(K) = 298.76 PRESS = -114.8 Etot = -11640.5996 EKtot = 2693.0142 EPtot = -14333.6138 BOND = 3.4772 ANGLE = 15.0036 DIHED = 18.2710 1-4 NB = 13.6325 1-4 EEL = 17.4713 VDWAALS = 2115.1538 EELEC = -16516.6232 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1364.0435 VIRIAL = 1477.3712 VOLUME = 45740.0022 Density = 0.9873 ------------------------------------------------------------------------------ wrapping first mol.: -71.57965 0.00000 35.78983 wrapping first mol.: -71.57965 0.00000 35.78983 NSTEP = 2497000 TIME(PS) = 6994.000 TEMP(K) = 301.99 PRESS = -196.2 Etot = -11647.8755 EKtot = 2722.0852 EPtot = -14369.9607 BOND = 6.1430 ANGLE = 16.4068 DIHED = 17.4045 1-4 NB = 11.3806 1-4 EEL = 16.3943 VDWAALS = 2110.8791 EELEC = -16548.5689 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1366.6618 VIRIAL = 1560.8469 VOLUME = 45844.0088 Density = 0.9850 ------------------------------------------------------------------------------ wrapping first mol.: -71.54755 0.00000 35.77377 wrapping first mol.: -71.54755 0.00000 35.77377 NSTEP = 2498000 TIME(PS) = 6996.000 TEMP(K) = 300.61 PRESS = 66.2 Etot = -11554.1586 EKtot = 2709.6958 EPtot = -14263.8544 BOND = 2.5918 ANGLE = 20.8772 DIHED = 18.6976 1-4 NB = 10.6485 1-4 EEL = 17.3321 VDWAALS = 2117.3104 EELEC = -16451.3120 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1381.4740 VIRIAL = 1315.9916 VOLUME = 45781.8107 Density = 0.9864 ------------------------------------------------------------------------------ wrapping first mol.: -71.52897 0.00000 35.76448 wrapping first mol.: -71.52897 0.00000 35.76448 NSTEP = 2499000 TIME(PS) = 6998.000 TEMP(K) = 295.76 PRESS = -271.9 Etot = -11668.4119 EKtot = 2665.9534 EPtot = -14334.3653 BOND = 1.9014 ANGLE = 10.3831 DIHED = 18.7384 1-4 NB = 13.0426 1-4 EEL = 16.8162 VDWAALS = 2078.6563 EELEC = -16473.9031 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1334.1816 VIRIAL = 1602.7504 VOLUME = 45746.8496 Density = 0.9871 ------------------------------------------------------------------------------ wrapping first mol.: -71.65473 0.00000 35.82737 wrapping first mol.: -71.65473 0.00000 35.82737 NSTEP = 2500000 TIME(PS) = 7000.000 TEMP(K) = 301.00 PRESS = 58.3 Etot = -11557.5943 EKtot = 2713.1973 EPtot = -14270.7916 BOND = 4.6436 ANGLE = 15.9845 DIHED = 17.9806 1-4 NB = 11.3171 1-4 EEL = 16.3317 VDWAALS = 2147.7132 EELEC = -16484.7624 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1340.2198 VIRIAL = 1282.3765 VOLUME = 45987.9004 Density = 0.9820 ------------------------------------------------------------------------------ A V E R A G E S O V E R 2500 S T E P S NSTEP = 2500000 TIME(PS) = 7000.000 TEMP(K) = 299.89 PRESS = -3.3 Etot = -11579.2199 EKtot = 2703.1737 EPtot = -14282.3936 BOND = 5.2091 ANGLE = 15.0088 DIHED = 17.9685 1-4 NB = 11.7915 1-4 EEL = 16.9576 VDWAALS = 2126.1396 EELEC = -16475.4687 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 1345.2235 VIRIAL = 1349.0216 VOLUME = 45942.5531 Density = 0.9832 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 2500000 TIME(PS) = 7000.000 TEMP(K) = 4.41 PRESS = 262.5 Etot = 74.9182 EKtot = 39.7853 EPtot = 62.2215 BOND = 1.9851 ANGLE = 2.8679 DIHED = 0.6142 1-4 NB = 1.3370 1-4 EEL = 0.8529 VDWAALS = 55.6072 EELEC = 94.1642 EHBOND = 0.0000 RESTRAINT = 0.0000 EKCMT = 28.4914 VIRIAL = 260.9695 VOLUME = 844.1008 Density = 0.0145 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 2122.10 78.91 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.00 | Shake 57.66 2.14 | RunMD 506.30 18.83 | Other 3.31 0.12 | ------------------------------ | Total 2689.37 | PME Nonbond Pairlist CPU Time: | | Routine Sec % | --------------------------------- | Set Up Cit 0.00 0.00 | Build List 0.00 0.00 | --------------------------------- | Total 0.00 0.00 | PME Direct Force CPU Time: | | Routine Sec % | --------------------------------- | NonBonded Calc 0.00 0.00 | Exclude Masked 0.00 0.00 | Other 2.03 0.08 | --------------------------------- | Total 2.03 0.08 | PME Reciprocal Force CPU Time: | | Routine Sec % | --------------------------------- | 1D bspline 0.00 0.00 | Grid Charges 0.00 0.00 | Scalar Sum 0.00 0.00 | Gradient Sum 0.00 0.00 | FFT 0.00 0.00 | --------------------------------- | Total 0.00 0.00 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 55000 steps: | Elapsed(s) = 57.12 Per Step(ms) = 1.04 | ns/day = 166.40 seconds/ns = 519.24 | | Average timings for all steps: | Elapsed(s) = 2700.03 Per Step(ms) = 1.08 | ns/day = 160.00 seconds/ns = 540.01 | ----------------------------------------------------- | Setup CPU time: 0.48 seconds | NonSetup CPU time: 2689.37 seconds | Total CPU time: 2689.86 seconds 0.75 hours | Setup wall time: 0 seconds | NonSetup wall time: 2700 seconds | Total wall time: 2700 seconds 0.75 hours