Charm++: scheduler running in netpoll mode. Info: NAMD 2.5 for Linux-i686-Clustermatic4-TCP Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Kale et al., J. Comp. Phys. 151:283-312 (1999) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 50800 for net-linux-clustermatic4-tcp-iccstatic Info: Built Thu May 27 11:22:27 CDT 2004 by jim on delhi.ks.uiuc.edu Info: Sending usage information to NAMD developers via UDP. Sent data is: Info: 1 NAMD 2.5 Linux-i686-Clustermatic4-TCP 48 puck.ks.uiuc.edu timisgro Info: Running on 48 processors. Info: 8078 kB of memory in use. Info: Configuration file is gst_wb_mineq.conf TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 1 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 58.9 0 0 Info: PERIODIC CELL BASIS 2 0 76.7 0 Info: PERIODIC CELL BASIS 3 0 0 68.2 Info: PERIODIC CELL CENTER 17.7 12.4 15.8 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: INITIAL TEMPERATURE 298 Info: CENTER OF MASS MOVING? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME gst_wb_mineq.dcd Info: DCD FREQUENCY 1000 Warning: INITIAL COORDINATES WILL NOT BE WRITTEN TO DCD FILE Info: XST FILENAME gst_wb_mineq.xst Info: XST FREQUENCY 1000 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME gst_wb_mineq Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME gst_wb_mineq.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.5 Info: ENERGY OUTPUT STEPS 10 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 298 Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 64 80 74 Info: Attempting to read FFTW data from FFTW_NAMD_2.5_Linux-i686-Clustermatic4-TCP.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.5_Linux-i686-Clustermatic4-TCP.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RANDOM NUMBER SEED 1101858991 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB gst_solv_ion.pdb Info: STRUCTURE FILE gst_solv_ion.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all27_prot_lipid.inp Info: SUMMARY OF PARAMETERS: Info: 179 BONDS Info: 441 ANGLES Info: 534 DIHEDRAL Info: 49 IMPROPER Info: 89 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 28058 ATOMS Info: 20956 BONDS Info: 19222 ANGLES Info: 17706 DIHEDRALS Info: 1096 IMPROPERS Info: 0 EXCLUSIONS Info: 84174 DEGREES OF FREEDOM Info: 10470 HYDROGEN GROUPS Info: TOTAL MASS = 176238 amu Info: TOTAL CHARGE = 4.56721e-06 e Info: ***************************** Info: Entering startup phase 0 with 14026 kB of memory in use. Info: Entering startup phase 1 with 14026 kB of memory in use. Info: Entering startup phase 2 with 23472 kB of memory in use. Info: Entering startup phase 3 with 23692 kB of memory in use. Info: PATCH GRID IS 3 (PERIODIC) BY 4 (PERIODIC) BY 4 (PERIODIC) Info: REMOVING COM VELOCITY 0.0058067 0.0278383 -0.0164744 Info: LARGEST PATCH (28) HAS 692 ATOMS Info: Entering startup phase 4 with 31027 kB of memory in use. Info: PME using 32 and 40 processors for FFT and reciprocal sum. Creating Strategy 4 Creating Strategy 4 Info: PME GRID LOCATIONS: 1 2 3 5 6 7 9 10 11 12 ... Info: PME TRANS LOCATIONS: 1 2 3 5 6 7 9 10 11 12 ... Info: Entering startup phase 5 with 31033 kB of memory in use. Info: Entering startup phase 6 with 28255 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 28267 kB of memory in use. Info: COULOMB TABLE R-SQUARED SPACING: 0.0625 Info: COULOMB TABLE SIZE: 769 POINTS Info: NONZERO IMPRECISION IN COULOMB TABLE: 2.11758e-22 (712) 2.11758e-22 (712) Info: NONZERO IMPRECISION IN COULOMB TABLE: 1.26218e-29 (742) 1.57772e-29 (742) Info: NONZERO IMPRECISION IN COULOMB TABLE: 1.27055e-21 (767) 1.48231e-21 (767) Info: Entering startup phase 8 with 29293 kB of memory in use. Info: Finished startup with 29549 kB of memory in use. TCL: Minimizing for 1000 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 7329.4123 4952.7619 1705.6276 18.3598 -76018.3561 72412.7640 0.0000 0.0000 0.0000 10400.5694 0.0000 10400.5694 10400.5694 0.0000 61150.0509 70096.1115 308102.3660 61150.0509 70096.1115 INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 7.14662e+06 ENERGY: 1 7310.2870 4949.7143 1705.6022 18.3477 -76043.6963 45286.3804 0.0000 0.0000 0.0000 -16773.3648 0.0000 -16773.3648 -16773.3648 0.0000 36628.0862 43245.0498 308102.3660 36628.0862 43245.0498 ENERGY: 2 7308.8734 4952.5622 1705.5771 18.3356 -76059.1328 37967.9065 0.0000 0.0000 0.0000 -24105.8780 0.0000 -24105.8780 -24105.8780 0.0000 30003.7886 35733.1717 308102.3660 30003.7886 35733.1717 ENERGY: 3 7362.5736 4954.0246 1705.5272 18.3117 -76077.3055 29932.2963 0.0000 0.0000 0.0000 -32104.5721 0.0000 -32104.5721 -32104.5721 0.0000 22706.8442 27667.4970 308102.3660 22706.8442 27667.4970 ENERGY: 4 8003.5535 4997.6797 1705.4293 18.2650 -76094.7184 22193.1913 0.0000 0.0000 0.0000 -39176.5995 0.0000 -39176.5995 -39176.5995 0.0000 15518.2001 20119.3785 308102.3660 15518.2001 20119.3785 ENERGY: 5 13579.5232 5170.3118 1705.2411 18.1763 -76116.9238 16312.7137 0.0000 0.0000 0.0000 -39330.9577 0.0000 -39330.9577 -39330.9577 0.0000 9079.0189 14419.5321 308102.3660 9079.0189 14419.5321 ENERGY: 6 45621.4816 5462.2467 1704.8963 18.0171 -76149.2233 17056.3099 0.0000 0.0000 0.0000 -6286.2718 0.0000 -6286.2718 -6286.2718 0.0000 4170.6218 16064.6733 308102.3660 4170.6218 16064.6733 BRACKET: 2.4e-05 33044.7 -9.22844e+08 7.4724e+08 6.92727e+09 ENERGY: 7 10035.7521 5087.2868 1705.3316 18.2188 -76104.2540 18439.0066 0.0000 0.0000 0.0000 -40818.6581 0.0000 -40818.6581 -40818.6581 0.0000 11683.3086 16477.8203 308102.3660 11683.3086 16477.8203 BRACKET: 8e-06 1642.06 -9.22844e+08 2.85232e+07 7.4724e+08 ENERGY: 8 9757.1396 5078.2439 1705.3412 18.2233 -76103.1985 18729.1861 0.0000 0.0000 0.0000 -40815.0644 0.0000 -40815.0644 -40815.0644 0.0000 12002.2053 16759.6105 308102.3660 12002.2053 16759.6105 BRACKET: 4.30938e-06 1487.7 -4.63493e+07 2.85232e+07 7.4724e+08 ENERGY: 9 9927.1228 5083.8338 1705.3353 18.2205 -76103.8440 18548.4252 0.0000 0.0000 0.0000 -40820.9064 0.0000 -40820.9064 -40820.9064 0.0000 11804.1905 16584.0607 308102.3660 11804.1905 16584.0607 BRACKET: 4.10069e-07 5.84204 -4.63493e+07 92453.6 2.85232e+07 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 26273 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 9814.1786 5070.2501 1705.2656 18.1780 -76121.4692 17684.4026 0.0000 0.0000 0.0000 -41829.1942 0.0000 -41829.1942 -41829.1942 0.0000 11051.7687 15727.4260 308102.3660 11051.7687 15727.4260 ENERGY: 11 9703.9282 5057.0736 1705.1967 18.1369 -76138.8884 16896.6135 0.0000 0.0000 0.0000 -42757.9395 0.0000 -42757.9395 -42757.9395 0.0000 10367.8462 14947.9056 308102.3660 10367.8462 14947.9056 ENERGY: 12 9491.4772 5031.9393 1705.0612 18.0588 -76173.1367 15519.2947 0.0000 0.0000 0.0000 -44407.3056 0.0000 -44407.3056 -44407.3056 0.0000 9177.9881 13588.4314 308102.3660 9177.9881 13588.4314 ENERGY: 13 9098.5577 4986.5184 1704.7995 17.9191 -76239.3626 13388.8137 0.0000 0.0000 0.0000 -47042.7543 0.0000 -47042.7543 -47042.7543 0.0000 7357.1822 11492.6699 308102.3660 7357.1822 11492.6699 ENERGY: 14 8438.9820 4914.7498 1704.3131 17.7054 -76363.7401 10725.3938 0.0000 0.0000 0.0000 -50562.5961 0.0000 -50562.5961 -50562.5961 0.0000 5136.4628 8875.2852 308102.3660 5136.4628 8875.2852 ENERGY: 15 7612.4759 4842.9094 1703.4884 17.5362 -76586.1208 8318.8563 0.0000 0.0000 0.0000 -54090.8546 0.0000 -54090.8546 -54090.8546 0.0000 3229.2310 6468.0068 308102.3660 3229.2310 6468.0068 ENERGY: 16 7841.6379 4903.6860 1702.4098 18.1994 -76958.2715 6990.7272 0.0000 0.0000 0.0000 -55501.6111 0.0000 -55501.6111 -55501.6111 0.0000 2091.4498 5014.7328 308102.3660 2091.4498 5014.7328 ENERGY: 17 15121.2646 5424.1417 1702.0809 23.3433 -77553.3640 17306.9584 0.0000 0.0000 0.0000 -37975.5751 0.0000 -37975.5751 -37975.5751 0.0000 9559.5793 21981.3418 308102.3660 9559.5793 21981.3418 BRACKET: 0.000384 17526 -3.38848e+07 6.99301e+06 2.45823e+08 ENERGY: 18 7607.2803 4880.6996 1702.5626 17.9684 -76891.7414 7084.0635 0.0000 0.0000 0.0000 -55599.1670 0.0000 -55599.1670 -55599.1670 0.0000 2214.9930 5131.1601 308102.3660 2214.9930 5131.1601 BRACKET: 0.000128 1508.31 -3.38848e+07 817035 6.99301e+06 ENERGY: 19 7536.3597 4871.6877 1702.6337 17.8868 -76863.4318 7140.9597 0.0000 0.0000 0.0000 -55593.9042 0.0000 -55593.9042 -55593.9042 0.0000 2275.3361 5198.7932 308102.3660 2275.3361 5198.7932 BRACKET: 3.51596e-05 97.5559 -1.85245e+06 817035 6.99301e+06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 7583.7924 4877.8715 1702.5840 17.9424 -76883.0744 7100.4081 0.0000 0.0000 0.0000 -55600.4761 0.0000 -55600.4761 -55600.4761 0.0000 2232.9662 5150.7561 308102.3660 2232.9662 5150.7561 BRACKET: 1.03156e-05 6.57187 -1.85245e+06 4095.36 817035 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 2878.62 ENERGY: 21 7268.3019 4837.3854 1702.3643 17.9701 -76928.8318 7049.5135 0.0000 0.0000 0.0000 -56053.2965 0.0000 -56053.2965 -56053.2965 0.0000 2242.8999 5069.8770 308102.3660 2242.8999 5069.8770 ENERGY: 22 6963.7432 4797.8549 1702.1482 18.0053 -76974.5281 7001.9012 0.0000 0.0000 0.0000 -56490.8754 0.0000 -56490.8754 -56490.8754 0.0000 2253.8221 4992.9817 308102.3660 2253.8221 4992.9817 ENERGY: 23 6387.3882 4721.6051 1701.7270 18.0978 -77065.7230 6915.2496 0.0000 0.0000 0.0000 -57321.6553 0.0000 -57321.6553 -57321.6553 0.0000 2277.4790 4849.2524 308102.3660 2277.4790 4849.2524 ENERGY: 24 5365.3902 4580.0503 1700.9282 18.3717 -77247.2575 6770.1230 0.0000 0.0000 0.0000 -58812.3941 0.0000 -58812.3941 -58812.3941 0.0000 2326.5307 4593.2287 308102.3660 2326.5307 4593.2287 ENERGY: 25 3839.8936 4339.4589 1699.5037 19.2771 -77606.7122 6567.9043 0.0000 0.0000 0.0000 -61140.6745 0.0000 -61140.6745 -61140.6745 0.0000 2409.3203 4172.1016 308102.3660 2409.3203 4172.1016 ENERGY: 26 2800.2221 4035.1928 1697.3424 22.5318 -78309.4860 6508.1586 0.0000 0.0000 0.0000 -63246.0385 0.0000 -63246.0385 -63246.0385 0.0000 2511.3053 3660.8769 308102.3660 2511.3053 3660.8769 ENERGY: 27 7660.7207 4246.7463 1695.7548 34.9329 -79640.0342 13349.6073 0.0000 0.0000 0.0000 -52652.2723 0.0000 -52652.2723 -52652.2723 0.0000 7600.8053 9233.2106 308102.3660 7600.8053 9233.2106 BRACKET: 0.000768 10593.8 -1.48614e+07 -1.4447e+06 6.69891e+07 ENERGY: 28 2899.1165 4006.5392 1697.0196 23.4159 -78447.2462 6574.5500 0.0000 0.0000 0.0000 -63246.6051 0.0000 -63246.6051 -63246.6051 0.0000 2543.7189 3632.3601 308102.3660 2543.7189 3632.3601 BRACKET: 0.000512 10594.3 -1.4447e+06 1.44628e+06 6.69891e+07 ENERGY: 29 2837.8027 4019.2466 1697.1752 22.9674 -78379.0095 6537.0009 0.0000 0.0000 0.0000 -63264.8167 0.0000 -63264.8167 -63264.8167 0.0000 2525.8768 3642.1876 308102.3660 2525.8768 3642.1876 BRACKET: 5.12e-05 18.7783 -1.4447e+06 -5955.9 1.44628e+06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 2842.8547 4017.8401 1697.1592 23.0114 -78385.8434 6540.3288 0.0000 0.0000 0.0000 -63264.6492 0.0000 -63264.6492 -63264.6492 0.0000 2527.4900 3640.8064 308102.3660 2527.4900 3640.8064 BRACKET: 2.8335e-05 18.7783 -1.4447e+06 -5955.9 137583 ENERGY: 31 2838.2970 4019.1046 1697.1736 22.9718 -78379.6926 6537.3296 0.0000 0.0000 0.0000 -63264.8160 0.0000 -63264.8160 -63264.8160 0.0000 2526.0372 3642.0463 308102.3660 2526.0372 3642.0463 BRACKET: 2.60485e-05 18.7783 -1.4447e+06 -5955.9 8382.05 ENERGY: 32 2837.9685 4019.1988 1697.1747 22.9689 -78379.2393 6537.1113 0.0000 0.0000 0.0000 -63264.8171 0.0000 -63264.8171 -63264.8171 0.0000 2525.9304 3642.1397 308102.3660 2525.9304 3642.1397 BRACKET: 2.54056e-07 0.00110732 -5955.9 -1138.62 8382.05 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 711.055 ENERGY: 33 2804.2694 3976.6412 1696.8742 23.3809 -78489.1685 6393.0564 0.0000 0.0000 0.0000 -63594.9463 0.0000 -63594.9463 -63594.9463 0.0000 2381.1541 3458.2760 308102.3660 2381.1541 3458.2760 ENERGY: 34 2775.7693 3936.3532 1696.6051 23.8301 -78598.8354 6267.3132 0.0000 0.0000 0.0000 -63898.9645 0.0000 -63898.9645 -63898.9645 0.0000 2250.5159 3291.5327 308102.3660 2250.5159 3291.5327 ENERGY: 35 2734.8296 3862.6153 1696.1609 24.8396 -78817.4178 6055.6690 0.0000 0.0000 0.0000 -64443.3033 0.0000 -64443.3033 -64443.3033 0.0000 2017.9352 2995.3713 308102.3660 2017.9352 2995.3713 ENERGY: 36 2720.2437 3742.3000 1695.6505 27.3050 -79251.9799 5733.3298 0.0000 0.0000 0.0000 -65333.1510 0.0000 -65333.1510 -65333.1510 0.0000 1613.9830 2497.7904 308102.3660 1613.9830 2497.7904 ENERGY: 37 2981.3393 3607.2144 1696.1510 34.0266 -80112.6973 5302.8263 0.0000 0.0000 0.0000 -66491.1398 0.0000 -66491.1398 -66491.1398 0.0000 875.8392 1704.7797 308102.3660 875.8392 1704.7797 ENERGY: 38 4798.9189 3737.7472 1703.2503 54.6858 -81809.6190 4990.1016 0.0000 0.0000 0.0000 -66524.9152 0.0000 -66524.9152 -66524.9152 0.0000 -616.8486 651.9830 308102.3660 -616.8486 651.9830 ENERGY: 39 14573.0763 5468.5710 1740.8322 125.2932 -85120.1438 83066.4514 0.0000 0.0000 0.0000 19854.0803 0.0000 19854.0803 19854.0803 0.0000 65373.2960 74718.6545 308102.3660 65373.2960 74718.6545 BRACKET: 0.00232819 86379 -2.01445e+06 2.15473e+06 9.45364e+07 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 3680.4454 3608.9922 1698.7577 43.3535 -80981.4729 5045.4973 0.0000 0.0000 0.0000 -66904.4269 0.0000 -66904.4269 -66904.4269 0.0000 112.6634 1069.7825 308102.3660 112.6634 1069.7825 BRACKET: 0.000776063 413.287 -2.01445e+06 -55715.8 2.15473e+06 ENERGY: 41 3772.0375 3616.3661 1699.1196 44.3820 -81064.5683 5029.8780 0.0000 0.0000 0.0000 -66902.7850 0.0000 -66902.7850 -66902.7850 0.0000 38.1249 1017.6877 308102.3660 38.1249 1017.6877 BRACKET: 0.000433749 413.287 -2.01445e+06 -55715.8 142230 ENERGY: 42 3705.8040 3610.9438 1698.8576 43.6409 -81004.8879 5040.9175 0.0000 0.0000 0.0000 -66904.7240 0.0000 -66904.7240 -66904.7240 0.0000 91.6723 1054.9291 308102.3660 91.6723 1054.9291 BRACKET: 3.80349e-05 1.93901 -55715.8 -253.999 142230 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 775.176 ENERGY: 43 3388.2471 3536.1299 1700.4496 46.3308 -81345.1317 4886.4467 0.0000 0.0000 0.0000 -67787.5275 0.0000 -67787.5275 -67787.5275 0.0000 -40.1236 816.7267 308102.3660 -40.1236 816.7267 ENERGY: 44 3123.4353 3484.8255 1702.4127 49.2732 -81683.9237 4749.5537 0.0000 0.0000 0.0000 -68574.4234 0.0000 -68574.4234 -68574.4234 0.0000 -186.9532 595.0375 308102.3660 -186.9532 595.0375 ENERGY: 45 2754.1915 3454.4351 1707.4791 55.9169 -82357.3518 4519.7877 0.0000 0.0000 0.0000 -69865.5415 0.0000 -69865.5415 -69865.5415 0.0000 -534.0232 192.0689 308102.3660 -534.0232 192.0689 ENERGY: 46 2670.2463 3692.4733 1722.3688 72.2477 -83688.4939 4197.9709 0.0000 0.0000 0.0000 -71333.1868 0.0000 -71333.1868 -71333.1868 0.0000 -1478.1311 -490.8764 308102.3660 -1478.1311 -490.8764 ENERGY: 47 5207.5213 5434.1590 1770.6600 117.1036 -86294.5715 3966.6602 0.0000 0.0000 0.0000 -69798.4673 0.0000 -69798.4673 -69798.4673 0.0000 -4502.4503 -1491.3758 308102.3660 -4502.4503 -1491.3758 BRACKET: 0.00144176 1534.72 -4.59582e+06 -1.51412e+06 4.74663e+06 ENERGY: 48 2951.4010 3957.4662 1731.9668 81.6669 -84329.2960 4095.1070 0.0000 0.0000 0.0000 -71511.6881 0.0000 -71511.6881 -71511.6881 0.0000 -2070.5223 -776.2580 308102.3660 -2070.5223 -776.2580 BRACKET: 0.000961175 1713.22 -1.51412e+06 -10702.8 4.74663e+06 ENERGY: 49 3082.4041 4060.2909 1735.2586 84.7918 -84527.6264 4069.4768 0.0000 0.0000 0.0000 -71495.4041 0.0000 -71495.4041 -71495.4041 0.0000 -2273.2488 -859.4319 308102.3660 -2273.2488 -859.4319 BRACKET: 0.00030664 178.501 -1.51412e+06 -10702.8 458687 Info: Initial time: 48 CPUs 0.12068 s/step 1.39676 days/ns 30762 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 2963.5670 3967.3090 1732.2895 81.9752 -84349.1471 4092.4119 0.0000 0.0000 0.0000 -71511.5945 0.0000 -71511.5945 -71511.5945 0.0000 -2090.3942 -784.6903 308102.3660 -2090.3942 -784.6903 BRACKET: 0.000241186 178.501 -1.51412e+06 -10702.8 36186.5 ENERGY: 51 2954.1447 3959.6921 1732.0399 81.7368 -84333.8022 4094.4926 0.0000 0.0000 0.0000 -71511.6961 0.0000 -71511.6961 -71511.6961 0.0000 -2075.0246 -778.1734 308102.3660 -2075.0246 -778.1734 BRACKET: 7.27262e-06 0.101552 -10702.8 -59.1862 36186.5 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 396.824 ENERGY: 52 2237.9545 3926.7994 1738.5963 75.3966 -85065.9780 3897.5559 0.0000 0.0000 0.0000 -73189.6753 0.0000 -73189.6753 -73189.6753 0.0000 -1295.6887 -1165.8667 308102.3660 -1295.6887 -1165.8667 ENERGY: 53 2343.6903 4093.1107 1748.4937 71.0826 -85774.7774 3775.3937 0.0000 0.0000 0.0000 -73743.0064 0.0000 -73743.0064 -73743.0064 0.0000 -841.4425 -1504.6742 308102.3660 -841.4425 -1504.6742 ENERGY: 54 4454.5516 5113.5038 1771.6615 68.6720 -87125.4826 3734.1034 0.0000 0.0000 0.0000 -71982.9903 0.0000 -71982.9903 -71982.9903 0.0000 -886.4805 -2063.3521 308102.3660 -886.4805 -2063.3521 BRACKET: 0.00170882 1760.02 -1.93975e+06 -27261.5 2.93308e+06 ENERGY: 55 2453.3802 4154.6473 1750.6830 70.4659 -85913.7982 3759.1759 0.0000 0.0000 0.0000 -73725.4458 0.0000 -73725.4458 -73725.4458 0.0000 -789.5577 -1567.4743 308102.3660 -789.5577 -1567.4743 BRACKET: 0.00068353 553.331 -1.93975e+06 -27261.5 333831 ENERGY: 56 2353.4252 4098.8071 1748.7105 71.0172 -85788.7198 3773.6516 0.0000 0.0000 0.0000 -73743.1083 0.0000 -73743.1083 -73743.1083 0.0000 -835.6728 -1511.0239 308102.3660 -835.6728 -1511.0239 BRACKET: 0.000113922 17.6625 -27261.5 9284.89 333831 ENERGY: 57 2350.9192 4097.3467 1748.6552 71.0338 -85785.1695 3774.0928 0.0000 0.0000 0.0000 -73743.1218 0.0000 -73743.1218 -73743.1218 0.0000 -837.1301 -1509.4081 308102.3660 -837.1301 -1509.4081 BRACKET: 1.13922e-05 0.115405 -27261.5 -15.1478 9284.89 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 284.617 ENERGY: 58 2118.2091 3911.0083 1748.1296 59.8474 -86497.4159 3677.2392 0.0000 0.0000 0.0000 -74982.9822 0.0000 -74982.9822 -74982.9822 0.0000 -840.5442 -1833.1997 308102.3660 -840.5442 -1833.1997 ENERGY: 59 2171.8641 3822.5518 1748.5152 52.6968 -87198.3669 3611.7203 0.0000 0.0000 0.0000 -75791.0187 0.0000 -75791.0187 -75791.0187 0.0000 -1043.0638 -2137.4928 308102.3660 -1043.0638 -2137.4928 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 3159.9339 3951.8315 1751.6264 51.7550 -88566.7647 3575.8709 0.0000 0.0000 0.0000 -76075.7470 0.0000 -76075.7470 -76075.7470 0.0000 -2045.9296 -2686.9240 308102.3660 -2045.9296 -2686.9240 ENERGY: 61 8974.0095 5512.4766 1772.0716 116.5713 -91171.8434 3984.8125 0.0000 0.0000 0.0000 -70811.9020 0.0000 -70811.9020 -70811.9020 0.0000 -6376.9192 -3452.9309 308102.3660 -6376.9192 -3452.9309 BRACKET: 0.00306506 5263.85 -1.15456e+06 615787 4.70131e+06 ENERGY: 62 2684.6292 3860.1417 1750.1786 49.9403 -88100.7414 3573.4533 0.0000 0.0000 0.0000 -76182.3984 0.0000 -76182.3984 -76182.3984 0.0000 -1610.9135 -2507.0525 308102.3660 -1610.9135 -2507.0525 BRACKET: 0.00102169 391.38 -1.15456e+06 -6644.54 615787 ENERGY: 63 2725.6807 3867.0506 1750.3040 50.0167 -88147.5845 3572.9781 0.0000 0.0000 0.0000 -76181.5545 0.0000 -76181.5545 -76181.5545 0.0000 -1650.1917 -2525.5038 308102.3660 -1650.1917 -2525.5038 BRACKET: 0.000705172 391.38 -1.15456e+06 -6644.54 54894.7 ENERGY: 64 2689.0115 3860.8667 1750.1920 49.9475 -88105.8222 3573.3942 0.0000 0.0000 0.0000 -76182.4103 0.0000 -76182.4103 -76182.4103 0.0000 -1615.1252 -2509.0562 308102.3660 -1615.1252 -2509.0562 BRACKET: 3.51683e-05 0.855823 -6644.54 21.211 54894.7 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 337.154 ENERGY: 65 2607.1311 3649.2106 1749.1727 50.0384 -89454.5227 3487.7212 0.0000 0.0000 0.0000 -77911.2487 0.0000 -77911.2487 -77911.2487 0.0000 -3645.7867 -3140.6232 308102.3660 -3645.7867 -3140.6232 ENERGY: 66 3976.2407 3884.4667 1755.8034 53.6804 -90769.5975 3555.0299 0.0000 0.0000 0.0000 -77544.3764 0.0000 -77544.3764 -77544.3764 0.0000 -6568.4968 -3685.0386 308102.3660 -6568.4968 -3685.0386 BRACKET: 0.00161533 1728.84 -3.37154e+06 -881770 1.83818e+06 ENERGY: 67 2887.8375 3677.9921 1750.5308 50.8782 -89892.1700 3493.5074 0.0000 0.0000 0.0000 -78031.4239 0.0000 -78031.4239 -78031.4239 0.0000 -4510.4161 -3329.5319 308102.3660 -4510.4161 -3329.5319 BRACKET: 0.000807666 487.047 -881770 -15340.2 1.83818e+06 ENERGY: 68 2964.7845 3689.7334 1750.9075 51.0935 -89980.5887 3496.6545 0.0000 0.0000 0.0000 -78027.4154 0.0000 -78027.4154 -78027.4154 0.0000 -4697.9405 -3366.7916 308102.3660 -4697.9405 -3366.7916 BRACKET: 0.000320645 120.175 -881770 -15340.2 164044 ENERGY: 69 2895.2239 3679.0768 1750.5670 50.8991 -89901.0200 3493.7922 0.0000 0.0000 0.0000 -78031.4610 0.0000 -78031.4610 -78031.4610 0.0000 -4528.9887 -3333.2771 308102.3660 -4528.9887 -3333.2771 BRACKET: 5.41135e-05 4.0456 -15340.2 2543.18 164044 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 2894.2200 3678.9288 1750.5621 50.8963 -89899.8227 3493.7533 0.0000 0.0000 0.0000 -78031.4622 0.0000 -78031.4622 -78031.4622 0.0000 -4526.4732 -3332.7712 308102.3660 -4526.4732 -3332.7712 BRACKET: 5.41135e-06 0.0382429 -15340.2 121.671 2543.18 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 252.352 ENERGY: 71 2618.6282 3480.8645 1752.9353 49.7335 -90213.2389 3442.3032 0.0000 0.0000 0.0000 -78868.7741 0.0000 -78868.7741 -78868.7741 0.0000 -4396.6675 -3413.3417 308102.3660 -4396.6675 -3413.3417 ENERGY: 72 2714.0961 3391.7805 1757.1805 51.3259 -90521.4964 3417.7231 0.0000 0.0000 0.0000 -79189.3903 0.0000 -79189.3903 -79189.3903 0.0000 -4467.8019 -3493.0255 308102.3660 -4467.8019 -3493.0255 ENERGY: 73 3981.7653 3563.8786 1771.1040 62.9875 -91123.3210 3447.4077 0.0000 0.0000 0.0000 -78296.1779 0.0000 -78296.1779 -78296.1779 0.0000 -5211.6647 -3650.8119 308102.3660 -5211.6647 -3650.8119 BRACKET: 0.0013056 893.212 -1.32772e+06 -147526 2.20078e+06 ENERGY: 74 2776.8866 3387.4637 1758.2496 51.9759 -90582.5409 3415.9666 0.0000 0.0000 0.0000 -79191.9985 0.0000 -79191.9985 -79191.9985 0.0000 -4506.1254 -3508.8977 308102.3660 -4506.1254 -3508.8977 BRACKET: 0.000870403 895.821 -147526 87428.7 2.20078e+06 ENERGY: 75 2751.8188 3388.5349 1757.8430 51.7209 -90559.8304 3416.4982 0.0000 0.0000 0.0000 -79193.4146 0.0000 -79193.4146 -79193.4146 0.0000 -4490.9132 -3502.9859 308102.3660 -4490.9132 -3502.9859 BRACKET: 8.70403e-05 4.02432 -147526 -34.8304 87428.7 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 201.278 ENERGY: 76 2475.5909 3181.8194 1760.5388 54.5828 -90732.3127 3371.4588 0.0000 0.0000 0.0000 -79888.3220 0.0000 -79888.3220 -79888.3220 0.0000 -4031.1142 -3660.2718 308102.3660 -4031.1142 -3660.2718 ENERGY: 77 2421.5423 3038.7562 1764.3843 61.2376 -90901.7964 3345.0134 0.0000 0.0000 0.0000 -80270.8626 0.0000 -80270.8626 -80270.8626 0.0000 -3714.7307 -3810.1557 308102.3660 -3714.7307 -3810.1557 ENERGY: 78 2943.9076 2949.3751 1775.4678 85.5558 -91232.0782 3345.8813 0.0000 0.0000 0.0000 -80131.8906 0.0000 -80131.8906 -80131.8906 0.0000 -3511.4477 -4090.8831 308102.3660 -3511.4477 -4090.8831 BRACKET: 0.00127374 382.541 -1.26494e+06 -540512 858990 ENERGY: 79 2524.9156 2972.8917 1768.1066 68.8596 -91029.9005 3336.9472 0.0000 0.0000 0.0000 -80358.1798 0.0000 -80358.1798 -80358.1798 0.0000 -3569.0912 -3920.7566 308102.3660 -3569.0912 -3920.7566 BRACKET: 0.00084916 226.289 -540512 3007.47 858990 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 2509.0446 2977.7353 1767.7044 68.0005 -91017.1664 3337.2813 0.0000 0.0000 0.0000 -80357.4002 0.0000 -80357.4002 -80357.4002 0.0000 -3579.8599 -3909.8609 308102.3660 -3579.8599 -3909.8609 BRACKET: 0.000555848 226.289 -50931.5 3007.47 858990 ENERGY: 81 2523.2737 2973.3585 1768.0661 68.7727 -91028.6273 3336.9759 0.0000 0.0000 0.0000 -80358.1805 0.0000 -80358.1805 -80358.1805 0.0000 -3570.1295 -3919.6680 308102.3660 -3570.1295 -3919.6680 BRACKET: 3.25902e-05 0.780234 -50931.5 -2382.59 3007.47 ENERGY: 82 2524.0293 2973.1428 1768.0847 68.8127 -91029.2141 3336.9625 0.0000 0.0000 0.0000 -80358.1820 0.0000 -80358.1820 -80358.1820 0.0000 -3569.6491 -3920.1695 308102.3660 -3569.6491 -3920.1695 BRACKET: 3.25902e-06 0.00221965 -2382.59 103.026 3007.47 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 187.035 ENERGY: 83 2426.2496 2891.3949 1770.6475 69.9235 -91454.0960 3306.8347 0.0000 0.0000 0.0000 -80989.0457 0.0000 -80989.0457 -80989.0457 0.0000 -3860.3407 -3999.7525 308102.3660 -3860.3407 -3999.7525 ENERGY: 84 2478.9545 2853.7267 1774.1260 72.1526 -91877.6461 3290.7847 0.0000 0.0000 0.0000 -81407.9017 0.0000 -81407.9017 -81407.9017 0.0000 -4270.8767 -4072.3985 308102.3660 -4270.8767 -4072.3985 ENERGY: 85 3065.8746 2904.8571 1783.8060 80.0170 -92720.8031 3300.9455 0.0000 0.0000 0.0000 -81585.3029 0.0000 -81585.3029 -81585.3029 0.0000 -5453.7272 -4196.8011 308102.3660 -5453.7272 -4196.8011 ENERGY: 86 6443.7625 3490.1855 1814.1145 110.1343 -94391.4737 3504.3647 0.0000 0.0000 0.0000 -79028.9122 0.0000 -79028.9122 -79028.9122 0.0000 -9274.2040 -4346.4641 308102.3660 -9274.2040 -4346.4641 BRACKET: 0.0023593 2556.39 -791242 354345 2.98656e+06 ENERGY: 87 2815.5490 2871.7415 1780.4650 77.1268 -92463.7738 3291.7950 0.0000 0.0000 0.0000 -81627.0965 0.0000 -81627.0965 -81627.0965 0.0000 -5041.0486 -4161.8546 308102.3660 -5041.0486 -4161.8546 BRACKET: 0.000786435 219.195 -791242 -4931 354345 ENERGY: 88 2837.6940 2874.3682 1780.7839 77.3963 -92489.4985 3292.4679 0.0000 0.0000 0.0000 -81626.7882 0.0000 -81626.7882 -81626.7882 0.0000 -5080.2811 -4165.4724 308102.3660 -5080.2811 -4165.4724 BRACKET: 0.000570197 219.195 -791242 -4931 30592.2 ENERGY: 89 2818.5845 2872.0969 1780.5090 77.1639 -92467.3458 3291.8852 0.0000 0.0000 0.0000 -81627.1062 0.0000 -81627.1062 -81627.1062 0.0000 -5046.4687 -4162.3605 308102.3660 -5046.4687 -4162.3605 BRACKET: 2.40265e-05 0.317981 -4931 -6.04638 30592.2 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 168.758 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 2810.3594 2903.4796 1786.5331 62.8620 -93309.1423 3246.0437 0.0000 0.0000 0.0000 -82499.8646 0.0000 -82499.8646 -82499.8646 0.0000 -5912.1738 -4368.1479 308102.3660 -5912.1738 -4368.1479 ENERGY: 91 3394.6739 3116.7583 1795.1976 54.4196 -94148.7775 3251.9883 0.0000 0.0000 0.0000 -82535.7399 0.0000 -82535.7399 -82535.7399 0.0000 -7219.0575 -4570.3510 308102.3660 -7219.0575 -4570.3510 ENERGY: 92 6506.2271 4095.2590 1821.6019 61.5009 -95820.8365 3427.3080 0.0000 0.0000 0.0000 -79908.9395 0.0000 -79908.9395 -79908.9395 0.0000 -11161.0470 -4953.3923 308102.3660 -11161.0470 -4953.3923 BRACKET: 0.00228243 2626.8 -603260 517732 3.00681e+06 ENERGY: 93 3051.5061 2996.3563 1790.9151 57.5157 -93764.2778 3242.8194 0.0000 0.0000 0.0000 -82625.1652 0.0000 -82625.1652 -82625.1652 0.0000 -6565.2871 -4478.1948 308102.3660 -6565.2871 -4478.1948 BRACKET: 0.000760809 125.301 -603260 -2606.74 517732 ENERGY: 94 3080.0141 3006.6679 1791.3196 57.1455 -93802.7477 3243.2434 0.0000 0.0000 0.0000 -82624.3573 0.0000 -82624.3573 -82624.3573 0.0000 -6626.4804 -4487.4494 308102.3660 -6626.4804 -4487.4494 BRACKET: 0.000447024 125.301 -603260 -2606.74 48861.2 ENERGY: 95 3054.2994 2997.3702 1790.9553 57.4781 -93768.1246 3242.8569 0.0000 0.0000 0.0000 -82625.1648 0.0000 -82625.1648 -82625.1648 0.0000 -6571.3641 -4479.1202 308102.3660 -6571.3641 -4479.1202 BRACKET: 0.000415645 125.301 -603260 -2606.74 2534.86 ENERGY: 96 3052.8424 2996.8415 1790.9344 57.4977 -93766.1198 3242.8372 0.0000 0.0000 0.0000 -82625.1667 0.0000 -82625.1667 -82625.1667 0.0000 -6568.1958 -4478.6371 308102.3660 -6568.1958 -4478.6371 BRACKET: 3.4865e-06 0.00189085 -2606.74 -144.151 2534.86 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 167.737 ENERGY: 97 2740.3446 3035.3413 1794.1894 40.2789 -94233.4488 3204.6630 0.0000 0.0000 0.0000 -83418.6317 0.0000 -83418.6317 -83418.6317 0.0000 -5853.1186 -4627.7563 308102.3660 -5853.1186 -4627.7563 ENERGY: 98 2952.0692 3242.1110 1800.9401 36.9631 -94695.8226 3221.5855 0.0000 0.0000 0.0000 -83442.1537 0.0000 -83442.1537 -83442.1537 0.0000 -5558.1209 -4761.3488 308102.3660 -5558.1209 -4761.3488 ENERGY: 99 4933.2474 4169.8819 1825.7539 66.4423 -95605.6978 3440.8627 0.0000 0.0000 0.0000 -81169.5097 0.0000 -81169.5097 -81169.5097 0.0000 -6208.7341 -4961.3708 308102.3660 -6208.7341 -4961.3708 LDB: LOAD: AVG 2.68157 MAX 3.4812 MSGS: TOTAL 336 MAXC 7 MAXP 7 None LDB: LOAD: AVG 2.68157 MAX 2.75658 MSGS: TOTAL 336 MAXC 7 MAXP 7 Alg7 LDB: LOAD: AVG 2.68157 MAX 2.73444 MSGS: TOTAL 336 MAXC 7 MAXP 7 Alg7 BRACKET: 0.00212035 2272.64 -574435 507096 2.73738e+06 Info: Initial time: 48 CPUs 0.124613 s/step 1.44228 days/ns 31098 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 2788.3362 3124.0148 1797.3280 36.9250 -94479.4884 3206.6442 0.0000 0.0000 0.0000 -83526.2402 0.0000 -83526.2402 -83526.2402 0.0000 -5644.4150 -4700.7405 308102.3660 -5644.4150 -4700.7405 BRACKET: 0.000706783 107.608 -574435 125.483 507096 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 141.1 ENERGY: 101 2469.1040 3156.9798 1801.0532 35.3150 -94863.3614 3183.0145 0.0000 0.0000 0.0000 -84217.8948 0.0000 -84217.8948 -84217.8948 0.0000 -4728.0439 -4946.6563 308102.3660 -4728.0439 -4946.6563 ENERGY: 102 2619.3005 3308.6383 1807.2004 37.0621 -95244.0702 3202.9865 0.0000 0.0000 0.0000 -84268.8823 0.0000 -84268.8823 -84268.8823 0.0000 -4164.9340 -5173.1942 308102.3660 -4164.9340 -5173.1942 ENERGY: 103 4304.2222 3978.5197 1826.7845 51.5889 -95995.9100 3380.7594 0.0000 0.0000 0.0000 -82454.0352 0.0000 -82454.0352 -82454.0352 0.0000 -4090.6477 -5561.8242 308102.3660 -4090.6477 -5561.8242 BRACKET: 0.00216222 1814.85 -512547 370034 2.1614e+06 ENERGY: 104 2499.8892 3230.4091 1804.3253 35.9083 -95084.6547 3189.2229 0.0000 0.0000 0.0000 -84324.8999 0.0000 -84324.8999 -84324.8999 0.0000 -4358.4046 -5080.5258 308102.3660 -4358.4046 -5080.5258 BRACKET: 0.00072074 107.005 -512547 257.691 370034 ENERGY: 105 2489.7784 3221.2591 1803.9614 35.7972 -95062.5753 3187.9362 0.0000 0.0000 0.0000 -84323.8430 0.0000 -84323.8430 -84323.8430 0.0000 -4390.0330 -5067.4424 308102.3660 -4390.0330 -5067.4424 BRACKET: 0.000344353 56.0175 -50891.1 257.691 370034 ENERGY: 106 2498.8081 3229.4760 1804.2885 35.8967 -95082.4471 3189.0875 0.0000 0.0000 0.0000 -84324.8903 0.0000 -84324.8903 -84324.8903 0.0000 -4361.5139 -5079.2203 308102.3660 -4361.5139 -5079.2203 BRACKET: 0.000306714 56.0175 -4856.37 257.691 370034 ENERGY: 107 2499.7804 3230.3156 1804.3216 35.9072 -95084.4337 3189.2093 0.0000 0.0000 0.0000 -84324.8996 0.0000 -84324.8996 -84324.8996 0.0000 -4358.7145 -5080.3949 308102.3660 -4358.7145 -5080.3949 BRACKET: 0.00030295 56.0175 -253.703 257.691 370034 ENERGY: 108 2499.8735 3230.3955 1804.3248 35.9082 -95084.6225 3189.2209 0.0000 0.0000 0.0000 -84324.8996 0.0000 -84324.8996 -84324.8996 0.0000 -4358.4492 -5080.5065 308102.3660 -4358.4492 -5080.5065 BRACKET: 0.000302592 56.0175 183.582 257.691 370034 ENERGY: 109 2499.8877 3230.4077 1804.3252 35.9083 -95084.6515 3189.2227 0.0000 0.0000 0.0000 -84324.8999 0.0000 -84324.8999 -84324.8999 0.0000 -4358.4091 -5080.5239 308102.3660 -4358.4091 -5080.5239 BRACKET: 0.000302538 56.0175 250.279 257.691 370034 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 2499.8891 3230.4090 1804.3253 35.9083 -95084.6544 3189.2229 0.0000 0.0000 0.0000 -84324.8999 0.0000 -84324.8999 -84324.8999 0.0000 -4358.4051 -5080.5256 308102.3660 -4358.4051 -5080.5256 BRACKET: 6.06087e-09 5.30068e-05 250.279 256.951 257.691 ENERGY: 111 2499.8889 3230.4088 1804.3253 35.9083 -95084.6541 3189.2228 0.0000 0.0000 0.0000 -84324.8999 0.0000 -84324.8999 -84324.8999 0.0000 -4358.4055 -5080.5254 308102.3660 -4358.4055 -5080.5254 BRACKET: 1.15156e-09 3.59448e-05 256.284 256.951 257.691 ENERGY: 112 2499.8891 3230.4089 1804.3253 35.9083 -95084.6544 3189.2228 0.0000 0.0000 0.0000 -84324.9000 0.0000 -84324.9000 -84324.9000 0.0000 -4358.4051 -5080.5256 308102.3660 -4358.4051 -5080.5256 BRACKET: 5.45478e-10 7.80912e-05 256.284 256.883 256.951 ENERGY: 113 2499.8891 3230.4089 1804.3253 35.9083 -95084.6544 3189.2228 0.0000 0.0000 0.0000 -84324.8999 0.0000 -84324.8999 -84324.8999 0.0000 -4358.4051 -5080.5256 308102.3660 -4358.4051 -5080.5256 BRACKET: 1.03641e-10 5.71286e-05 256.821 256.883 256.951 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 121.434 ENERGY: 114 2453.7961 3326.8859 1805.9424 35.3938 -95738.6986 3177.7953 0.0000 0.0000 0.0000 -84938.8850 0.0000 -84938.8850 -84938.8850 0.0000 -4989.8719 -5411.2519 308102.3660 -4989.8719 -5411.2519 ENERGY: 115 2761.5329 3543.0866 1810.9946 39.9277 -96394.9985 3204.0219 0.0000 0.0000 0.0000 -85035.4347 0.0000 -85035.4347 -85035.4347 0.0000 -5912.2103 -5728.1324 308102.3660 -5912.2103 -5728.1324 ENERGY: 116 4536.3277 4339.8371 1830.1923 62.2976 -97714.3464 3376.8501 0.0000 0.0000 0.0000 -83568.8416 0.0000 -83568.8416 -83568.8416 0.0000 -8629.9250 -6312.5746 308102.3660 -8629.9250 -6312.5746 BRACKET: 0.00214265 1466.59 -501815 237090 1.85367e+06 ENERGY: 117 2623.9452 3461.2065 1809.0314 37.9676 -96185.7604 3191.5170 0.0000 0.0000 0.0000 -85062.0927 0.0000 -85062.0927 -85062.0927 0.0000 -5586.9263 -5628.8143 308102.3660 -5586.9263 -5628.8143 BRACKET: 0.000714216 123.208 -501815 -1979.69 237090 ENERGY: 118 2636.0138 3468.8451 1809.2132 38.1424 -96206.6727 3192.5912 0.0000 0.0000 0.0000 -85061.8670 0.0000 -85061.8670 -85061.8670 0.0000 -5618.1252 -5638.8134 308102.3660 -5618.1252 -5638.8134 BRACKET: 0.000509527 123.208 -501815 -1979.69 21752.1 ENERGY: 119 2625.1353 3461.9648 1809.0495 37.9849 -96187.8521 3191.6227 0.0000 0.0000 0.0000 -85062.0949 0.0000 -85062.0949 -85062.0949 0.0000 -5590.0338 -5629.8158 308102.3660 -5590.0338 -5629.8158 BRACKET: 2.27432e-05 0.227963 -1979.69 391.807 21752.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 2624.9664 3461.8572 1809.0469 37.9824 -96187.5560 3191.6077 0.0000 0.0000 0.0000 -85062.0954 0.0000 -85062.0954 -85062.0954 0.0000 -5589.5938 -5629.6745 308102.3660 -5589.5938 -5629.6745 BRACKET: 2.27432e-06 0.0026797 -1979.69 55.58 391.807 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 117.394 ENERGY: 121 2648.4770 3476.9958 1811.6713 42.0532 -96781.7197 3191.9277 0.0000 0.0000 0.0000 -85610.5947 0.0000 -85610.5947 -85610.5947 0.0000 -6275.9141 -5873.8477 308102.3660 -6275.9141 -5873.8477 ENERGY: 122 2998.8977 3617.5735 1817.3861 49.3730 -97378.8827 3230.5165 0.0000 0.0000 0.0000 -85665.1358 0.0000 -85665.1358 -85665.1358 0.0000 -7228.5629 -6105.6526 308102.3660 -7228.5629 -6105.6526 ENERGY: 123 4773.9839 4256.7405 1837.0623 72.0756 -98582.0571 3433.6081 0.0000 0.0000 0.0000 -84208.5867 0.0000 -84208.5867 -84208.5867 0.0000 -9929.7337 -6520.6979 308102.3660 -9929.7337 -6520.6979 BRACKET: 0.00202376 1456.55 -450251 293037 1.89971e+06 ENERGY: 124 2821.4178 3547.8399 1814.7967 46.1521 -97144.5141 3210.7435 0.0000 0.0000 0.0000 -85703.5641 0.0000 -85703.5641 -85703.5641 0.0000 -6823.5106 -6016.3843 308102.3660 -6823.5106 -6016.3843 BRACKET: 0.000674586 92.9694 -450251 -1553.53 293037 ENERGY: 125 2836.8039 3553.9708 1815.0357 46.4544 -97167.9271 3212.4478 0.0000 0.0000 0.0000 -85703.2145 0.0000 -85703.2145 -85703.2145 0.0000 -6862.1700 -6025.3995 308102.3660 -6862.1700 -6025.3995 BRACKET: 0.000436666 92.9694 -450251 -1553.53 27690.7 ENERGY: 126 2822.9330 3548.4446 1814.8204 46.1821 -97146.8554 3210.9112 0.0000 0.0000 0.0000 -85703.5641 0.0000 -85703.5641 -85703.5641 0.0000 -6827.3584 -6017.2871 308102.3660 -6827.3584 -6017.2871 BRACKET: 0.000412874 92.9694 -450251 -1553.53 1368.97 ENERGY: 127 2822.1736 3548.1416 1814.8085 46.1671 -97145.6829 3210.8271 0.0000 0.0000 0.0000 -85703.5650 0.0000 -85703.5650 -85703.5650 0.0000 -6825.4310 -6016.8350 308102.3660 -6825.4310 -6016.8350 BRACKET: 2.64355e-06 0.000891967 -1553.53 -94.5275 1368.97 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 116.429 ENERGY: 128 2689.7570 3419.1697 1816.4778 47.3154 -97404.6322 3220.9211 0.0000 0.0000 0.0000 -86210.9912 0.0000 -86210.9912 -86210.9912 0.0000 -6646.8739 -6206.4267 308102.3660 -6646.8739 -6206.4267 ENERGY: 129 2889.9259 3399.4106 1820.2115 50.0621 -97665.8225 3264.9664 0.0000 0.0000 0.0000 -86241.2460 0.0000 -86241.2460 -86241.2460 0.0000 -6732.0987 -6383.2041 308102.3660 -6732.0987 -6383.2041 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 4290.4238 3710.1091 1833.8932 60.6449 -98194.5324 3459.4760 0.0000 0.0000 0.0000 -84839.9854 0.0000 -84839.9854 -84839.9854 0.0000 -7690.0853 -6693.0527 308102.3660 -7690.0853 -6693.0527 BRACKET: 0.00192316 1401.26 -419671 326689 1.87755e+06 ENERGY: 131 2761.7958 3394.2778 1818.3255 48.6618 -97551.4397 3241.5063 0.0000 0.0000 0.0000 -86286.8725 0.0000 -86286.8725 -86286.8725 0.0000 -6662.4696 -6307.6009 308102.3660 -6662.4696 -6307.6009 BRACKET: 0.000641053 75.8813 -419671 -489.947 326689 ENERGY: 132 2771.7696 3393.8203 1818.4963 48.7877 -97562.8581 3243.5561 0.0000 0.0000 0.0000 -86286.4280 0.0000 -86286.4280 -86286.4280 0.0000 -6667.1708 -6315.2755 308102.3660 -6667.1708 -6315.2755 BRACKET: 0.000388993 75.8813 -419671 -489.947 32127.1 ENERGY: 133 2762.7648 3394.2224 1818.3424 48.6742 -97552.5807 3241.7083 0.0000 0.0000 0.0000 -86286.8685 0.0000 -86286.8685 -86286.8685 0.0000 -6662.9162 -6308.3686 308102.3660 -6662.9162 -6308.3686 BRACKET: 0.000363787 75.8813 -419671 -489.947 2770.9 ENERGY: 134 2761.9199 3394.2706 1818.3277 48.6634 -97551.5867 3241.5322 0.0000 0.0000 0.0000 -86286.8730 0.0000 -86286.8730 -86286.8730 0.0000 -6662.5275 -6307.7004 308102.3660 -6662.5275 -6307.7004 BRACKET: 2.80066e-06 0.00443877 -489.947 -71.0099 2770.9 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 93.7822 ENERGY: 135 2571.1998 3230.0544 1817.2536 43.6044 -97654.2817 3254.5391 0.0000 0.0000 0.0000 -86737.6304 0.0000 -86737.6304 -86737.6304 0.0000 -6060.8620 -6334.4397 308102.3660 -6060.8620 -6334.4397 ENERGY: 136 2620.8068 3152.6208 1817.1354 40.8708 -97758.7814 3294.4443 0.0000 0.0000 0.0000 -86832.9034 0.0000 -86832.9034 -86832.9034 0.0000 -5670.9217 -6349.3278 308102.3660 -5670.9217 -6349.3278 ENERGY: 137 3420.1111 3257.2093 1819.8614 42.4109 -97972.8191 3456.8772 0.0000 0.0000 0.0000 -85976.3491 0.0000 -85976.3491 -85976.3491 0.0000 -5522.6529 -6341.5199 308102.3660 -5522.6529 -6341.5199 BRACKET: 0.00202179 856.554 -402876 118598 1.15442e+06 ENERGY: 138 2588.7425 3162.6699 1817.0774 41.2892 -97734.7922 3282.9597 0.0000 0.0000 0.0000 -86842.0535 0.0000 -86842.0535 -86842.0535 0.0000 -5741.2765 -6346.9909 308102.3660 -5741.2765 -6346.9909 BRACKET: 0.00067393 104.423 -402876 397.864 118598 ENERGY: 139 2580.6531 3167.0888 1817.0692 41.4583 -97726.6932 3279.3933 0.0000 0.0000 0.0000 -86841.0306 0.0000 -86841.0306 -86841.0306 0.0000 -5767.5688 -6346.0553 308102.3660 -5767.5688 -6346.0553 BRACKET: 0.000205745 9.15008 -39678.4 397.864 118598 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 2587.8706 3163.0887 1817.0763 41.3055 -97733.9818 3282.5958 0.0000 0.0000 0.0000 -86842.0449 0.0000 -86842.0449 -86842.0449 0.0000 -5743.8489 -6346.9003 308102.3660 -5743.8489 -6346.9003 BRACKET: 0.000158927 9.15008 -3607.77 397.864 118598 ENERGY: 141 2588.6547 3162.7116 1817.0773 41.2908 -97734.7114 3282.9232 0.0000 0.0000 0.0000 -86842.0537 0.0000 -86842.0537 -86842.0537 0.0000 -5741.5334 -6346.9821 308102.3660 -5741.5334 -6346.9821 BRACKET: 5.20206e-06 0.00886809 -3607.77 -2.6753 397.864 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 85.7755 ENERGY: 142 2611.1930 3103.3022 1814.4731 37.4446 -98121.1930 3304.6823 0.0000 0.0000 0.0000 -87250.0979 0.0000 -87250.0979 -87250.0979 0.0000 -6132.3973 -6324.8699 308102.3660 -6132.3973 -6324.8699 ENERGY: 143 2859.2207 3104.6506 1813.6884 36.5448 -98511.9801 3350.0758 0.0000 0.0000 0.0000 -87347.7997 0.0000 -87347.7997 -87347.7997 0.0000 -6707.3820 -6293.4154 308102.3660 -6707.3820 -6293.4154 ENERGY: 144 4070.7073 3290.9294 1817.8198 43.7622 -99306.2252 3513.4993 0.0000 0.0000 0.0000 -86569.5071 0.0000 -86569.5071 -86569.5071 0.0000 -8410.9262 -6200.0620 308102.3660 -8410.9262 -6200.0620 BRACKET: 0.00196235 778.293 -388471 92209.2 1.11373e+06 ENERGY: 145 2794.1104 3099.6967 1813.6944 36.4869 -98437.0584 3339.5757 0.0000 0.0000 0.0000 -87353.4942 0.0000 -87353.4942 -87353.4942 0.0000 -6583.4004 -6300.1461 308102.3660 -6583.4004 -6300.1461 BRACKET: 0.000654118 103.396 -388471 -717.68 92209.2 ENERGY: 146 2800.2399 3100.0923 1813.6908 36.4878 -98444.5431 3340.5865 0.0000 0.0000 0.0000 -87353.4459 0.0000 -87353.4459 -87353.4459 0.0000 -6595.4955 -6299.4883 308102.3660 -6595.4955 -6299.4883 BRACKET: 0.000541763 103.396 -388471 -717.68 8546.78 ENERGY: 147 2794.7196 3099.7353 1813.6940 36.4869 -98437.8065 3339.6763 0.0000 0.0000 0.0000 -87353.4943 0.0000 -87353.4943 -87353.4943 0.0000 -6584.6064 -6300.0799 308102.3660 -6584.6064 -6300.0799 BRACKET: 1.24839e-05 0.0484218 -717.68 208.513 8546.78 ENERGY: 148 2794.4488 3099.7181 1813.6942 36.4869 -98437.4739 3339.6316 0.0000 0.0000 0.0000 -87353.4942 0.0000 -87353.4942 -87353.4942 0.0000 -6584.0702 -6300.1091 308102.3660 -6584.0702 -6300.1091 BRACKET: 1.17902e-05 0.0484218 -202.988 208.513 8546.78 ENERGY: 149 2794.6482 3099.7308 1813.6941 36.4869 -98437.7184 3339.6646 0.0000 0.0000 0.0000 -87353.4939 0.0000 -87353.4939 -87353.4939 0.0000 -6584.4644 -6300.0869 308102.3660 -6584.4644 -6300.0869 LDB: LOAD: AVG 2.71649 MAX 3.02222 MSGS: TOTAL 336 MAXC 7 MAXP 7 None LDB: LOAD: AVG 2.71649 MAX 2.7689 MSGS: TOTAL 336 MAXC 7 MAXP 7 Refine BRACKET: 1.13817e-05 0.0484218 100.078 208.513 8546.78 Info: Initial time: 48 CPUs 0.110934 s/step 1.28395 days/ns 31145 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 2794.7124 3099.7349 1813.6940 36.4869 -98437.7977 3339.6752 0.0000 0.0000 0.0000 -87353.4943 0.0000 -87353.4943 -87353.4943 0.0000 -6584.5922 -6300.0807 308102.3660 -6584.5922 -6300.0807 BRACKET: 1.12502e-05 0.0484218 197.669 208.513 8546.78 ENERGY: 151 2794.7177 3099.7352 1813.6940 36.4869 -98437.8042 3339.6760 0.0000 0.0000 0.0000 -87353.4943 0.0000 -87353.4943 -87353.4943 0.0000 -6584.6027 -6300.0801 308102.3660 -6584.6027 -6300.0801 BRACKET: 1.46162e-08 2.14778e-05 197.669 205.702 208.513 ENERGY: 152 2794.7172 3099.7352 1813.6940 36.4869 -98437.8036 3339.6760 0.0000 0.0000 0.0000 -87353.4943 0.0000 -87353.4943 -87353.4943 0.0000 -6584.6017 -6300.0802 308102.3660 -6584.6017 -6300.0802 BRACKET: 1.08257e-08 3.9975e-05 197.669 204.899 205.702 ENERGY: 153 2794.7167 3099.7351 1813.6940 36.4869 -98437.8030 3339.6759 0.0000 0.0000 0.0000 -87353.4943 0.0000 -87353.4943 -87353.4943 0.0000 -6584.6007 -6300.0803 308102.3660 -6584.6007 -6300.0803 BRACKET: 2.05689e-09 1.84972e-05 204.175 204.899 205.702 ENERGY: 154 2794.7171 3099.7352 1813.6940 36.4869 -98437.8035 3339.6759 0.0000 0.0000 0.0000 -87353.4943 0.0000 -87353.4943 -87353.4943 0.0000 -6584.6016 -6300.0802 308102.3660 -6584.6016 -6300.0802 BRACKET: 1.18001e-09 2.1853e-05 204.826 204.899 205.702 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 82.6201 ENERGY: 155 2856.0696 3051.5874 1810.5611 35.3615 -98856.5355 3381.7179 0.0000 0.0000 0.0000 -87721.2381 0.0000 -87721.2381 -87721.2381 0.0000 -7169.9808 -6343.2296 308102.3660 -7169.9808 -6343.2296 ENERGY: 156 3147.8009 3060.3084 1808.9665 35.5729 -99279.6754 3446.3688 0.0000 0.0000 0.0000 -87780.6579 0.0000 -87780.6579 -87780.6579 0.0000 -7931.8565 -6382.6639 308102.3660 -7931.8565 -6382.6639 ENERGY: 157 4461.0679 3251.5277 1810.5921 40.4142 -100138.8578 3645.9022 0.0000 0.0000 0.0000 -86929.3538 0.0000 -86929.3538 -86929.3538 0.0000 -9985.4651 -6446.9408 308102.3660 -9985.4651 -6446.9408 BRACKET: 0.00188637 851.304 -341885 155569 1.21542e+06 ENERGY: 158 3031.9072 3051.4638 1809.2946 35.3589 -99147.5866 3423.8109 0.0000 0.0000 0.0000 -87795.7512 0.0000 -87795.7512 -87795.7512 0.0000 -7675.9585 -6370.8404 308102.3660 -7675.9585 -6370.8404 BRACKET: 0.00062879 74.5131 -341885 -971.187 155569 ENERGY: 159 3042.4650 3052.0983 1809.2549 35.3741 -99160.7779 3425.9667 0.0000 0.0000 0.0000 -87795.6188 0.0000 -87795.6188 -87795.6188 0.0000 -7700.7811 -6372.0431 308102.3660 -7700.7811 -6372.0431 BRACKET: 0.000452761 74.5131 -341885 -971.187 14602.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 3032.9527 3051.5247 1809.2906 35.3603 -99148.9062 3424.0255 0.0000 0.0000 0.0000 -87795.7524 0.0000 -87795.7524 -87795.7524 0.0000 -7678.4343 -6370.9620 308102.3660 -7678.4343 -6370.9620 BRACKET: 1.95588e-05 0.133532 -971.187 585.427 14602.7 ENERGY: 161 3032.6947 3051.5097 1809.2916 35.3600 -99148.5809 3423.9726 0.0000 0.0000 0.0000 -87795.7524 0.0000 -87795.7524 -87795.7524 0.0000 -7677.8237 -6370.9322 308102.3660 -7677.8237 -6370.9322 BRACKET: 1.95588e-06 0.00124929 -971.187 201.552 585.427 ENERGY: 162 3032.6159 3051.5051 1809.2919 35.3598 -99148.4815 3423.9564 0.0000 0.0000 0.0000 -87795.7525 0.0000 -87795.7525 -87795.7525 0.0000 -7677.6373 -6370.9231 308102.3660 -7677.6373 -6370.9231 BRACKET: 1.47357e-06 0.00126862 -971.187 84.2737 201.552 ENERGY: 163 3032.5450 3051.5009 1809.2921 35.3597 -99148.3920 3423.9418 0.0000 0.0000 0.0000 -87795.7524 0.0000 -87795.7524 -87795.7524 0.0000 -7677.4693 -6370.9148 308102.3660 -7677.4693 -6370.9148 BRACKET: 2.79979e-07 7.00897e-05 -21.2767 84.2737 201.552 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 83.0232 ENERGY: 164 2915.7416 2992.3404 1808.3820 34.8323 -99377.3084 3462.5808 0.0000 0.0000 0.0000 -88163.4312 0.0000 -88163.4312 -88163.4312 0.0000 -7335.4914 -6304.6866 308102.3660 -7335.4914 -6304.6866 ENERGY: 165 2979.0292 2984.0896 1808.7133 37.3240 -99608.9856 3524.4620 0.0000 0.0000 0.0000 -88275.3675 0.0000 -88275.3675 -88275.3675 0.0000 -7163.4142 -6228.6139 308102.3660 -7163.4142 -6228.6139 ENERGY: 166 3646.3015 3122.5321 1813.1249 51.9776 -100080.1756 3720.0922 0.0000 0.0000 0.0000 -87726.1473 0.0000 -87726.1473 -87726.1473 0.0000 -7326.9941 -6044.3721 308102.3660 -7326.9941 -6044.3721 BRACKET: 0.00179386 549.22 -400623 26348.4 899242 ENERGY: 167 2964.6476 2982.6088 1808.6243 36.9349 -99585.6992 3517.2173 0.0000 0.0000 0.0000 -88275.6663 0.0000 -88275.6663 -88275.6663 0.0000 -7172.9916 -6236.6789 308102.3660 -7172.9916 -6236.6789 BRACKET: 0.000597952 112.235 -400623 -16425.9 26348.4 ENERGY: 168 2969.9494 2983.1157 1808.6569 37.0803 -99594.6217 3519.9667 0.0000 0.0000 0.0000 -88275.8527 0.0000 -88275.8527 -88275.8527 0.0000 -7169.1172 -6233.5969 308102.3660 -7169.1172 -6233.5969 BRACKET: 5.97952e-05 0.485156 -16425.9 -32.5758 26348.4 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 77.3812 ENERGY: 169 2756.6243 2983.5377 1807.8114 40.7463 -99785.1219 3575.3700 0.0000 0.0000 0.0000 -88621.0322 0.0000 -88621.0322 -88621.0322 0.0000 -6623.1645 -6281.4249 308102.3660 -6623.1645 -6281.4249 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 2704.2156 3024.7068 1808.1377 47.6123 -99978.6763 3652.2831 0.0000 0.0000 0.0000 -88741.7208 0.0000 -88741.7208 -88741.7208 0.0000 -6230.9509 -6316.2208 308102.3660 -6230.9509 -6316.2208 ENERGY: 171 3074.0778 3229.0655 1812.3143 71.5311 -100374.6341 3873.6805 0.0000 0.0000 0.0000 -88313.9649 0.0000 -88313.9649 -88313.9649 0.0000 -5904.4134 -6343.6704 308102.3660 -5904.4134 -6343.6704 BRACKET: 0.0017792 427.756 -391709 -15857.1 740848 ENERGY: 172 2712.7460 3037.8171 1808.3437 49.3822 -100017.7452 3670.3031 0.0000 0.0000 0.0000 -88739.1530 0.0000 -88739.1530 -88739.1530 0.0000 -6170.8844 -6321.5610 308102.3660 -6170.8844 -6321.5610 BRACKET: 0.000711678 120.689 -391709 -15857.1 59086.9 ENERGY: 173 2705.4928 3027.3428 1808.1773 47.9753 -99986.9214 3656.0184 0.0000 0.0000 0.0000 -88741.9148 0.0000 -88741.9148 -88741.9148 0.0000 -6217.7374 -6317.3896 308102.3660 -6217.7374 -6317.3896 BRACKET: 0.000118613 2.76176 -15857.1 -14.7667 59086.9 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 65.8826 ENERGY: 174 2700.8115 3081.7866 1805.6891 45.9644 -100402.4730 3727.3920 0.0000 0.0000 0.0000 -89040.8294 0.0000 -89040.8294 -89040.8294 0.0000 -6432.3376 -6431.8411 308102.3660 -6432.3376 -6431.8411 ENERGY: 175 2844.5927 3179.5144 1804.0661 44.9811 -100822.2184 3816.7928 0.0000 0.0000 0.0000 -89132.2713 0.0000 -89132.2713 -89132.2713 0.0000 -6777.7726 -6537.1534 308102.3660 -6777.7726 -6537.1534 ENERGY: 176 3593.7681 3503.7111 1803.4330 46.0493 -101673.9817 4052.9692 0.0000 0.0000 0.0000 -88674.0510 0.0000 -88674.0510 -88674.0510 0.0000 -7859.0762 -6716.5256 308102.3660 -7859.0762 -6716.5256 BRACKET: 0.00183025 458.22 -320696 22061 737400 ENERGY: 177 2823.4479 3167.8049 1804.1894 45.0335 -100780.0611 3807.0215 0.0000 0.0000 0.0000 -89132.5639 0.0000 -89132.5639 -89132.5639 0.0000 -6737.3594 -6527.0612 308102.3660 -6737.3594 -6527.0612 BRACKET: 0.000610084 91.7345 -320696 -12536.6 22061 ENERGY: 178 2830.9198 3171.9899 1804.1438 45.0134 -100795.3021 3810.5336 0.0000 0.0000 0.0000 -89132.7016 0.0000 -89132.7016 -89132.7016 0.0000 -6751.8236 -6530.7221 308102.3660 -6751.8236 -6530.7221 BRACKET: 6.10084e-05 0.430243 -12536.6 -34.2683 22061 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 64.0921 ENERGY: 179 2847.7265 3250.3483 1802.7549 39.6015 -101223.3787 3874.6542 0.0000 0.0000 0.0000 -89408.2932 0.0000 -89408.2932 -89408.2932 0.0000 -6965.4794 -6543.5091 308102.3660 -6965.4794 -6543.5091 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 2999.0189 3378.6019 1802.4283 36.6953 -101655.8027 3956.0924 0.0000 0.0000 0.0000 -89482.9659 0.0000 -89482.9659 -89482.9659 0.0000 -7303.3854 -6550.5549 308102.3660 -7303.3854 -6550.5549 ENERGY: 181 3720.3251 3787.9631 1805.0863 38.0480 -102533.5073 4173.6908 0.0000 0.0000 0.0000 -89008.3941 0.0000 -89008.3941 -89008.3941 0.0000 -8350.6518 -6544.2234 308102.3660 -8350.6518 -6544.2234 BRACKET: 0.00175532 474.572 -300353 46447.9 773686 ENERGY: 182 2970.9597 3358.5785 1802.4094 36.9416 -101597.8535 3944.2046 0.0000 0.0000 0.0000 -89484.7597 0.0000 -89484.7597 -89484.7597 0.0000 -7251.1201 -6549.9604 308102.3660 -7251.1201 -6549.9604 BRACKET: 0.000585108 76.4665 -300353 -318.899 46447.9 ENERGY: 183 2973.6556 3360.5403 1802.4104 36.9150 -101603.6429 3945.3790 0.0000 0.0000 0.0000 -89484.7425 0.0000 -89484.7425 -89484.7425 0.0000 -7256.2440 -6550.0215 308102.3660 -7256.2440 -6550.0215 BRACKET: 0.000514851 76.4665 -300353 -318.899 4350.03 ENERGY: 184 2971.2282 3358.7743 1802.4095 36.9389 -101598.4330 3944.3219 0.0000 0.0000 0.0000 -89484.7603 0.0000 -89484.7603 -89484.7603 0.0000 -7251.6324 -6549.9674 308102.3660 -7251.6324 -6549.9674 BRACKET: 7.80636e-06 0.0177357 -318.899 147.926 4350.03 ENERGY: 185 2971.2013 3358.7547 1802.4095 36.9392 -101598.3751 3944.3101 0.0000 0.0000 0.0000 -89484.7603 0.0000 -89484.7603 -89484.7603 0.0000 -7251.5812 -6549.9667 308102.3660 -7251.5812 -6549.9667 BRACKET: 7.80636e-07 0.000534033 -318.899 101.244 147.926 ENERGY: 186 2971.1771 3358.7371 1802.4095 36.9394 -101598.3230 3944.2996 0.0000 0.0000 0.0000 -89484.7603 0.0000 -89484.7603 -89484.7603 0.0000 -7251.5352 -6549.9662 308102.3660 -7251.5352 -6549.9662 BRACKET: 7.02572e-07 0.000540379 -318.899 59.2259 101.244 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 65.6151 ENERGY: 187 2833.5244 3393.5765 1801.4518 35.7303 -101835.1390 4016.9966 0.0000 0.0000 0.0000 -89753.8594 0.0000 -89753.8594 -89753.8594 0.0000 -7003.3483 -6601.0203 308102.3660 -7003.3483 -6601.0203 ENERGY: 188 2827.8705 3469.4996 1801.5268 36.1855 -102075.8119 4107.7288 0.0000 0.0000 0.0000 -89833.0007 0.0000 -89833.0007 -89833.0007 0.0000 -6878.0740 -6645.2152 308102.3660 -6878.0740 -6645.2152 ENERGY: 189 3216.8049 3744.2226 1804.8163 42.0562 -102568.2722 4345.1357 0.0000 0.0000 0.0000 -89415.2364 0.0000 -89415.2364 -89415.2364 0.0000 -6994.5288 -6710.7332 308102.3660 -6994.5288 -6710.7332 BRACKET: 0.00166603 417.764 -313451 28785.2 728708 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 2822.4948 3460.0636 1801.4726 36.0653 -102051.5698 4097.8344 0.0000 0.0000 0.0000 -89833.6391 0.0000 -89833.6391 -89833.6391 0.0000 -6885.0760 -6641.1107 308102.3660 -6885.0760 -6641.1107 BRACKET: 0.000555343 79.7797 -313451 -5539.88 28785.2 ENERGY: 191 2823.2788 3461.5699 1801.4807 36.0837 -102055.5080 4099.4306 0.0000 0.0000 0.0000 -89833.6644 0.0000 -89833.6644 -89833.6644 0.0000 -6883.8533 -6641.7822 308102.3660 -6883.8533 -6641.7822 BRACKET: 5.55343e-05 0.663757 -5539.88 38.4616 28785.2 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 59.4447 ENERGY: 192 2700.9755 3416.9723 1802.8172 36.6305 -102207.4744 4165.2107 0.0000 0.0000 0.0000 -90084.8680 0.0000 -90084.8680 -90084.8680 0.0000 -6434.3621 -6628.7460 308102.3660 -6434.3621 -6628.7460 ENERGY: 193 2694.4863 3405.1613 1805.2769 38.3088 -102362.2023 4247.3022 0.0000 0.0000 0.0000 -90171.6669 0.0000 -90171.6669 -90171.6669 0.0000 -6095.0647 -6607.4003 308102.3660 -6095.0647 -6607.4003 ENERGY: 194 3025.1462 3481.2977 1813.4484 45.0290 -102679.6961 4462.3574 0.0000 0.0000 0.0000 -89852.4174 0.0000 -89852.4174 -89852.4174 0.0000 -5744.7185 -6537.2922 308102.3660 -5744.7185 -6537.2922 BRACKET: 0.00168616 319.249 -300206 -8813.07 579654 ENERGY: 195 2706.9350 3406.7602 1805.9011 38.7795 -102393.4644 4265.7127 0.0000 0.0000 0.0000 -90169.3759 0.0000 -90169.3759 -90169.3759 0.0000 -6040.3610 -6602.0700 308102.3660 -6040.3610 -6602.0700 BRACKET: 0.000674464 86.7988 -300206 -8813.07 49435 ENERGY: 196 2696.0725 3405.3177 1805.3683 38.3770 -102366.9155 4250.0382 0.0000 0.0000 0.0000 -90171.7418 0.0000 -90171.7418 -90171.7418 0.0000 -6086.5288 -6606.6210 308102.3660 -6086.5288 -6606.6210 BRACKET: 0.000112411 2.36592 -8813.07 -23.2206 49435 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 56.98 ENERGY: 197 2713.9389 3358.9765 1808.0911 40.0214 -102648.7204 4314.5914 0.0000 0.0000 0.0000 -90413.1012 0.0000 -90413.1012 -90413.1012 0.0000 -6195.8256 -6571.5034 308102.3660 -6195.8256 -6571.5034 ENERGY: 198 2831.3826 3343.0220 1811.7816 43.0282 -102933.8180 4394.1979 0.0000 0.0000 0.0000 -90510.4057 0.0000 -90510.4057 -90510.4057 0.0000 -6408.3946 -6529.3934 308102.3660 -6408.3946 -6529.3934 ENERGY: 199 3375.5334 3402.0372 1822.0172 53.1342 -103513.6538 4601.1787 0.0000 0.0000 0.0000 -90259.7530 0.0000 -90259.7530 -90259.7530 0.0000 -7141.5412 -6420.8800 308102.3660 -7141.5412 -6420.8800 LDB: LOAD: AVG 2.68367 MAX 2.98861 MSGS: TOTAL 336 MAXC 7 MAXP 7 None LDB: LOAD: AVG 2.68367 MAX 2.73685 MSGS: TOTAL 336 MAXC 7 MAXP 7 Refine BRACKET: 0.00164761 250.653 -308910 -44591 507726 Info: Benchmark time: 48 CPUs 0.0996144 s/step 1.15294 days/ns 31179 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 2866.9904 3343.4682 1812.6348 43.7931 -102991.2301 4411.9761 0.0000 0.0000 0.0000 -90512.3675 0.0000 -90512.3675 -90512.3675 0.0000 -6463.2703 -6520.0746 308102.3660 -6463.2703 -6520.0746 BRACKET: 0.0010984 252.615 -44591 8978.15 507726 ENERGY: 201 2860.7502 3343.3092 1812.4894 43.6614 -102981.6201 4408.9587 0.0000 0.0000 0.0000 -90512.4513 0.0000 -90512.4513 -90512.4513 0.0000 -6453.8084 -6521.6584 308102.3660 -6453.8084 -6521.6584 BRACKET: 0.00010984 2.04559 -44591 -1.9576 8978.15 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 59.9839 ENERGY: 202 2887.3995 3294.6071 1813.0039 45.4719 -103273.3409 4486.1507 0.0000 0.0000 0.0000 -90746.7078 0.0000 -90746.7078 -90746.7078 0.0000 -6777.1249 -6477.7680 308102.3660 -6777.1249 -6477.7680 ENERGY: 203 3023.1179 3277.0377 1814.2768 48.1605 -103569.1971 4579.0376 0.0000 0.0000 0.0000 -90827.5666 0.0000 -90827.5666 -90827.5666 0.0000 -7207.4402 -6426.7156 308102.3660 -7207.4402 -6426.7156 ENERGY: 204 3639.1247 3336.7479 1819.1052 56.1995 -104173.0136 4815.2285 0.0000 0.0000 0.0000 -90506.6078 0.0000 -90506.6078 -90506.6078 0.0000 -8387.2552 -6299.0533 308102.3660 -8387.2552 -6299.0533 BRACKET: 0.00154928 320.959 -306437 -5026.36 636847 ENERGY: 205 3063.6675 3277.2873 1814.6225 48.8042 -103628.8550 4599.5637 0.0000 0.0000 0.0000 -90824.9099 0.0000 -90824.9099 -90824.9099 0.0000 -7306.3081 -6415.5678 308102.3660 -7306.3081 -6415.5678 BRACKET: 0.000619711 80.8589 -306437 -5026.36 56551.9 ENERGY: 206 3026.9690 3277.0060 1814.3100 48.2233 -103575.1545 4581.0604 0.0000 0.0000 0.0000 -90827.5857 0.0000 -90827.5857 -90827.5857 0.0000 -7217.1336 -6425.6137 308102.3660 -7217.1336 -6425.6137 BRACKET: 0.000103285 2.67588 -5026.36 1109.7 56551.9 ENERGY: 207 3026.2436 3277.0110 1814.3038 48.2115 -103574.0383 4580.6807 0.0000 0.0000 0.0000 -90827.5878 0.0000 -90827.5878 -90827.5878 0.0000 -7215.3143 -6425.8219 308102.3660 -7215.3143 -6425.8219 BRACKET: 1.03285e-05 0.0211676 -5026.36 -40.9974 1109.7 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 52.583 ENERGY: 208 2955.2582 3181.8961 1813.6800 46.8427 -103684.9382 4648.2651 0.0000 0.0000 0.0000 -91038.9960 0.0000 -91038.9960 -91038.9960 0.0000 -6921.7890 -6321.5161 308102.3660 -6921.7890 -6321.5161 ENERGY: 209 2980.0288 3116.7578 1813.7030 46.2724 -103798.3847 4729.6316 0.0000 0.0000 0.0000 -91111.9911 0.0000 -91111.9911 -91111.9911 0.0000 -6722.0605 -6210.2549 308102.3660 -6722.0605 -6210.2549 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 3314.3535 3078.5100 1815.7003 47.5185 -104032.6693 4935.9414 0.0000 0.0000 0.0000 -90840.6457 0.0000 -90840.6457 -90840.6457 0.0000 -6601.5777 -5964.2135 308102.3660 -6601.5777 -5964.2135 BRACKET: 0.00160285 271.345 -265963 -7208.5 518020 ENERGY: 211 2996.3687 3107.3704 1813.7854 46.2539 -103821.3722 4747.6029 0.0000 0.0000 0.0000 -91109.9909 0.0000 -91109.9909 -91109.9909 0.0000 -6693.3270 -6187.1242 308102.3660 -6693.3270 -6187.1242 BRACKET: 0.000641139 72.9951 -265963 -7208.5 44654.6 ENERGY: 212 2982.0736 3115.3798 1813.7129 46.2679 -103801.5756 4732.0956 0.0000 0.0000 0.0000 -91112.0458 0.0000 -91112.0458 -91112.0458 0.0000 -6717.8449 -6207.0596 308102.3660 -6717.8449 -6207.0596 BRACKET: 0.000106857 2.05489 -7208.5 -3.20828 44654.6 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 47.5746 ENERGY: 213 2885.9754 3045.6672 1812.3093 43.8402 -103886.1704 4790.3141 0.0000 0.0000 0.0000 -91308.0642 0.0000 -91308.0642 -91308.0642 0.0000 -6351.2783 -6186.7995 308102.3660 -6351.2783 -6186.7995 ENERGY: 214 2871.4687 3000.8376 1811.5979 42.6365 -103972.7525 4860.4510 0.0000 0.0000 0.0000 -91385.7608 0.0000 -91385.7608 -91385.7608 0.0000 -6067.1270 -6160.4331 308102.3660 -6067.1270 -6160.4331 ENERGY: 215 3084.2594 2985.6740 1812.2593 43.9089 -104151.6204 5037.8369 0.0000 0.0000 0.0000 -91187.6820 0.0000 -91187.6820 -91187.6820 0.0000 -5744.5173 -6087.7422 308102.3660 -5744.5173 -6087.7422 BRACKET: 0.00161249 198.079 -254212 -35066 404955 ENERGY: 216 2878.2505 2994.8522 1811.5389 42.5429 -103990.2954 4875.9356 0.0000 0.0000 0.0000 -91387.1753 0.0000 -91387.1753 -91387.1753 0.0000 -6020.1362 -6154.3787 308102.3660 -6020.1362 -6154.3787 BRACKET: 0.001075 199.493 -35066 8672.38 404955 ENERGY: 217 2876.6474 2995.9620 1811.5484 42.5576 -103986.8018 4872.8208 0.0000 0.0000 0.0000 -91387.2656 0.0000 -91387.2656 -91387.2656 0.0000 -6029.2043 -6155.5973 308102.3660 -6029.2043 -6155.5973 BRACKET: 0.0001075 1.50487 -35066 -15.5625 8672.38 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 47.7333 ENERGY: 218 2882.7666 3004.2861 1810.2602 41.3634 -104246.8333 4930.3415 0.0000 0.0000 0.0000 -91577.8155 0.0000 -91577.8155 -91577.8155 0.0000 -6176.9594 -6156.5423 308102.3660 -6176.9594 -6156.5423 ENERGY: 219 2967.2404 3035.9047 1809.6978 40.9748 -104509.4886 4999.6423 0.0000 0.0000 0.0000 -91656.0286 0.0000 -91656.0286 -91656.0286 0.0000 -6405.1794 -6152.2120 308102.3660 -6405.1794 -6152.2120 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 3380.1098 3168.8870 1810.7796 42.5919 -105042.3826 5174.7715 0.0000 0.0000 0.0000 -91465.2427 0.0000 -91465.2427 -91465.2427 0.0000 -7102.4874 -6126.2045 308102.3660 -7102.4874 -6126.2045 BRACKET: 0.00154779 190.786 -261000 -41442.7 416302 ENERGY: 221 2993.6935 3045.0170 1809.6731 40.9933 -104562.3338 5014.9394 0.0000 0.0000 0.0000 -91658.0176 0.0000 -91658.0176 -91658.0176 0.0000 -6460.4748 -6150.6901 308102.3660 -6460.4748 -6150.6901 BRACKET: 0.00103186 192.775 -41442.7 3054.56 416302 ENERGY: 222 2990.9031 3044.0639 1809.6742 40.9900 -104557.0449 5013.3879 0.0000 0.0000 0.0000 -91658.0258 0.0000 -91658.0258 -91658.0258 0.0000 -6454.8011 -6150.8528 308102.3660 -6454.8011 -6150.8528 BRACKET: 0.000103186 1.99717 -41442.7 -1405.54 3054.56 ENERGY: 223 2991.7929 3044.3680 1809.6738 40.9910 -104558.7376 5013.8840 0.0000 0.0000 0.0000 -91658.0278 0.0000 -91658.0278 -91658.0278 0.0000 -6456.6135 -6150.8006 308102.3660 -6456.6135 -6150.8006 BRACKET: 1.03186e-05 0.0102162 -1405.54 21.9311 3054.56 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 48.4917 ENERGY: 224 3018.6589 3087.6775 1808.6323 40.2034 -104873.9568 5075.4666 0.0000 0.0000 0.0000 -91843.3182 0.0000 -91843.3182 -91843.3182 0.0000 -6711.3759 -6177.4718 308102.3660 -6711.3759 -6177.4718 ENERGY: 225 3122.5614 3155.3061 1808.3218 40.0639 -105191.8543 5149.1551 0.0000 0.0000 0.0000 -91916.4460 0.0000 -91916.4460 -91916.4460 0.0000 -7046.8962 -6198.3915 308102.3660 -7046.8962 -6198.3915 ENERGY: 226 3571.7019 3363.1510 1809.8883 41.7325 -105835.3727 5334.0697 0.0000 0.0000 0.0000 -91714.8293 0.0000 -91714.8293 -91714.8293 0.0000 -7959.7611 -6221.4857 308102.3660 -7959.7611 -6221.4857 BRACKET: 0.00149006 201.617 -260829 -32783.7 444357 ENERGY: 227 3152.7719 3171.7393 1808.3474 40.1139 -105255.7490 5165.3693 0.0000 0.0000 0.0000 -91917.4071 0.0000 -91917.4071 -91917.4071 0.0000 -7123.6823 -6201.8571 308102.3660 -7123.6823 -6201.8571 BRACKET: 0.000993371 202.578 -32783.7 13505.4 444357 ENERGY: 228 3143.6428 3166.8523 1808.3369 40.0967 -105237.1269 5160.5948 0.0000 0.0000 0.0000 -91917.6035 0.0000 -91917.6035 -91917.6035 0.0000 -7100.9831 -6200.8749 308102.3660 -7100.9831 -6200.8749 BRACKET: 9.93371e-05 1.15744 -32783.7 -5.94164 13505.4 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 49.3035 ENERGY: 229 3060.5910 3191.3885 1806.6362 39.9164 -105422.1996 5221.9001 0.0000 0.0000 0.0000 -92101.7673 0.0000 -92101.7673 -92101.7673 0.0000 -6912.3594 -6240.2149 308102.3660 -6912.3594 -6240.2149 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 3049.4639 3235.7567 1805.6622 40.8507 -105609.0568 5295.4020 0.0000 0.0000 0.0000 -92181.9213 0.0000 -92181.9213 -92181.9213 0.0000 -6803.4765 -6272.5222 308102.3660 -6803.4765 -6272.5222 ENERGY: 231 3242.7774 3385.3474 1805.8976 46.0865 -105987.8660 5480.0498 0.0000 0.0000 0.0000 -92027.7072 0.0000 -92027.7072 -92027.7072 0.0000 -6823.9463 -6314.8259 308102.3660 -6823.9463 -6314.8259 BRACKET: 0.00143808 154.214 -275619 -58698.4 383177 ENERGY: 232 3058.6135 3251.0175 1805.5251 41.2900 -105659.3074 5317.1486 0.0000 0.0000 0.0000 -92185.7127 0.0000 -92185.7127 -92185.7127 0.0000 -6787.8454 -6279.9362 308102.3660 -6787.8454 -6279.9362 BRACKET: 0.00095872 158.006 -58698.4 -480.63 383177 ENERGY: 233 3067.2771 3261.6799 1805.4640 41.6176 -105691.9353 5331.7191 0.0000 0.0000 0.0000 -92184.1776 0.0000 -92184.1776 -92184.1776 0.0000 -6780.7441 -6284.4551 308102.3660 -6780.7441 -6284.4551 BRACKET: 0.000211215 3.79146 -58698.4 -480.63 37343 ENERGY: 234 3059.3830 3252.0563 1805.5180 41.3213 -105662.5696 5318.5887 0.0000 0.0000 0.0000 -92185.7023 0.0000 -92185.7023 -92185.7023 0.0000 -6787.0308 -6280.4009 308102.3660 -6787.0308 -6280.4009 BRACKET: 0.000136465 3.79146 -58698.4 -480.63 3298.12 ENERGY: 235 3058.7187 3251.1609 1805.5241 41.2943 -105659.7588 5317.3477 0.0000 0.0000 0.0000 -92185.7132 0.0000 -92185.7132 -92185.7132 0.0000 -6787.7313 -6280.0007 308102.3660 -6787.7313 -6280.0007 BRACKET: 8.30561e-06 0.0108717 -480.63 42.281 3298.12 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 47.4912 ENERGY: 236 2931.9435 3251.7607 1804.9268 41.5843 -105765.7016 5374.5881 0.0000 0.0000 0.0000 -92360.8982 0.0000 -92360.8982 -92360.8982 0.0000 -6323.6759 -6239.7756 308102.3660 -6323.6759 -6239.7756 ENERGY: 237 2876.3791 3270.0071 1804.9815 42.7096 -105873.2472 5443.3521 0.0000 0.0000 0.0000 -92435.8177 0.0000 -92435.8177 -92435.8177 0.0000 -5935.5126 -6193.1665 308102.3660 -5935.5126 -6193.1665 ENERGY: 238 2975.2301 3359.9248 1807.0505 47.4765 -106092.8899 5616.7053 0.0000 0.0000 0.0000 -92286.5028 0.0000 -92286.5028 -92286.5028 0.0000 -5385.4992 -6079.5029 308102.3660 -5385.4992 -6079.5029 BRACKET: 0.00142646 149.315 -262603 -52780.7 367967 ENERGY: 239 2873.4580 3277.3871 1805.0981 43.1245 -105900.5362 5462.4994 0.0000 0.0000 0.0000 -92438.9690 0.0000 -92438.9690 -92438.9690 0.0000 -5849.7485 -6180.3845 308102.3660 -5849.7485 -6180.3845 BRACKET: 0.000950976 152.466 -52780.7 -130.677 367967 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 2874.0327 3283.1788 1805.2035 43.4441 -105919.5748 5476.2492 0.0000 0.0000 0.0000 -92437.4665 0.0000 -92437.4665 -92437.4665 0.0000 -5792.9881 -6171.2786 308102.3660 -5792.9881 -6171.2786 BRACKET: 0.000202761 3.15129 -52780.7 -130.677 36463.9 ENERGY: 241 2873.4194 3277.9418 1805.1077 43.1554 -105902.4366 5463.8580 0.0000 0.0000 0.0000 -92438.9544 0.0000 -92438.9544 -92438.9544 0.0000 -5843.9664 -6179.4811 308102.3660 -5843.9664 -6179.4811 BRACKET: 0.000127939 3.15129 -52780.7 -130.677 3528.41 ENERGY: 242 2873.4532 3277.4423 1805.0991 43.1276 -105900.7259 5462.6351 0.0000 0.0000 0.0000 -92438.9686 0.0000 -92438.9686 -92438.9686 0.0000 -5849.1687 -6180.2938 308102.3660 -5849.1687 -6180.2938 BRACKET: 0.000120457 3.15129 -52780.7 -130.677 235.208 ENERGY: 243 2873.4575 3277.3926 1805.0982 43.1249 -105900.5551 5462.5130 0.0000 0.0000 0.0000 -92438.9690 0.0000 -92438.9690 -92438.9690 0.0000 -5849.6906 -6180.3755 308102.3660 -5849.6906 -6180.3755 BRACKET: 0.000119709 3.15129 -52780.7 -130.677 -94.0907 ENERGY: 244 2873.4579 3277.3883 1805.0981 43.1246 -105900.5402 5462.5023 0.0000 0.0000 0.0000 -92438.9690 0.0000 -92438.9690 -92438.9690 0.0000 -5849.7364 -6180.3826 308102.3660 -5849.7364 -6180.3826 BRACKET: 8.31351e-08 2.2475e-05 -130.677 -122.994 -94.0907 ENERGY: 245 2873.4578 3277.3888 1805.0981 43.1246 -105900.5421 5462.5037 0.0000 0.0000 0.0000 -92438.9690 0.0000 -92438.9690 -92438.9690 0.0000 -5849.7303 -6180.3817 308102.3660 -5849.7303 -6180.3817 BRACKET: 2.61432e-08 2.63547e-05 -130.677 -122.994 -119.17 ENERGY: 246 2873.4579 3277.3883 1805.0981 43.1246 -105900.5404 5462.5024 0.0000 0.0000 0.0000 -92438.9690 0.0000 -92438.9690 -92438.9690 0.0000 -5849.7358 -6180.3826 308102.3660 -5849.7358 -6180.3826 BRACKET: 8.68128e-09 5.2629e-05 -122.994 -122.611 -119.17 ENERGY: 247 2873.4579 3277.3884 1805.0981 43.1246 -105900.5405 5462.5025 0.0000 0.0000 0.0000 -92438.9690 0.0000 -92438.9690 -92438.9690 0.0000 -5849.7352 -6180.3825 308102.3660 -5849.7352 -6180.3825 BRACKET: 1.64944e-09 2.62743e-05 -122.994 -122.611 -122.266 ENERGY: 248 2873.4579 3277.3883 1805.0981 43.1246 -105900.5404 5462.5024 0.0000 0.0000 0.0000 -92438.9690 0.0000 -92438.9690 -92438.9690 0.0000 -5849.7357 -6180.3825 308102.3660 -5849.7357 -6180.3825 BRACKET: 9.4626e-10 2.62743e-05 -122.994 -122.611 -122.576 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 40.6361 ENERGY: 249 2851.1477 3290.4663 1805.0248 41.4144 -106098.0762 5517.2720 0.0000 0.0000 0.0000 -92592.7511 0.0000 -92592.7511 -92592.7511 0.0000 -5825.2222 -6149.6829 308102.3660 -5825.2222 -6149.6829 Info: Benchmark time: 48 CPUs 0.0945998 s/step 1.09491 days/ns 31181 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 2896.2570 3323.5913 1805.5193 40.4872 -106297.3647 5582.1918 0.0000 0.0000 0.0000 -92649.3180 0.0000 -92649.3180 -92649.3180 0.0000 -5866.1729 -6114.3824 308102.3660 -5866.1729 -6114.3824 ENERGY: 251 3192.0256 3449.7615 1808.2088 40.9795 -106701.0046 5743.7494 0.0000 0.0000 0.0000 -92466.2798 0.0000 -92466.2798 -92466.2798 0.0000 -6143.4538 -6028.4863 308102.3660 -6143.4538 -6028.4863 BRACKET: 0.00149315 183.038 -211508 -15453 385827 ENERGY: 252 2913.4176 3332.6160 1805.6863 40.3956 -106337.4319 5596.4193 0.0000 0.0000 0.0000 -92648.8970 0.0000 -92648.8970 -92648.8970 0.0000 -5882.2005 -6106.7434 308102.3660 -5882.2005 -6106.7434 BRACKET: 0.000597261 56.5669 -211508 -15453 24024.3 ENERGY: 253 2902.6688 3327.0388 1805.5822 40.4475 -106313.0828 5587.7271 0.0000 0.0000 0.0000 -92649.6184 0.0000 -92649.6184 -92649.6184 0.0000 -5872.1497 -6111.4033 308102.3660 -5872.1497 -6111.4033 BRACKET: 9.95435e-05 0.721349 -15453 31.4247 24024.3 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 37.8842 ENERGY: 254 2941.6468 3325.4535 1804.6145 38.1232 -106547.6236 5641.9275 0.0000 0.0000 0.0000 -92795.8580 0.0000 -92795.8580 -92795.8580 0.0000 -6093.2265 -6111.1415 308102.3660 -6093.2265 -6111.1415 ENERGY: 255 3037.0247 3342.2902 1804.2285 36.9005 -106784.0589 5705.4732 0.0000 0.0000 0.0000 -92858.1418 0.0000 -92858.1418 -92858.1418 0.0000 -6373.1297 -6106.0638 308102.3660 -6373.1297 -6106.0638 ENERGY: 256 3402.5761 3431.3790 1805.2010 37.7711 -107262.4870 5861.6619 0.0000 0.0000 0.0000 -92723.8978 0.0000 -92723.8978 -92723.8978 0.0000 -7108.7912 -6080.1843 308102.3660 -7108.7912 -6080.1843 BRACKET: 0.00148752 134.244 -210745 -39973 313939 ENERGY: 257 3066.7859 3348.7100 1804.2219 36.7763 -106838.2245 5721.2933 0.0000 0.0000 0.0000 -92860.4370 0.0000 -92860.4370 -92860.4370 0.0000 -6445.1612 -6104.2052 308102.3660 -6445.1612 -6104.2052 BRACKET: 0.000991682 136.539 -39973 -554.242 313939 ENERGY: 258 3092.0007 3354.3629 1804.2377 36.7194 -106880.3927 5733.9371 0.0000 0.0000 0.0000 -92859.1350 0.0000 -92859.1350 -92859.1350 0.0000 -6503.2549 -6102.5718 308102.3660 -6503.2549 -6102.5718 BRACKET: 0.000200902 2.29525 -39973 -554.242 30229.4 ENERGY: 259 3069.2253 3349.2492 1804.2227 36.7691 -106842.4410 5722.5440 0.0000 0.0000 0.0000 -92860.4307 0.0000 -92860.4307 -92860.4307 0.0000 -6450.8913 -6104.0529 308102.3660 -6450.8913 -6104.0529 BRACKET: 0.000121824 2.29525 -39973 -554.242 2518.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 3067.3164 3348.8271 1804.2221 36.7747 -106839.1441 5721.5659 0.0000 0.0000 0.0000 -92860.4379 0.0000 -92860.4379 -92860.4379 0.0000 -6446.4094 -6104.1721 308102.3660 -6446.4094 -6104.1721 BRACKET: 8.78645e-06 0.00721515 -554.242 115.821 2518.37 ENERGY: 261 3067.2633 3348.8153 1804.2221 36.7749 -106839.0521 5721.5386 0.0000 0.0000 0.0000 -92860.4379 0.0000 -92860.4379 -92860.4379 0.0000 -6446.2847 -6104.1756 308102.3660 -6446.2847 -6104.1756 BRACKET: 1.91639e-06 0.000929401 -554.242 48.8097 115.821 ENERGY: 262 3067.2155 3348.8048 1804.2221 36.7750 -106838.9692 5721.5141 0.0000 0.0000 0.0000 -92860.4377 0.0000 -92860.4377 -92860.4377 0.0000 -6446.1719 -6104.1782 308102.3660 -6446.1719 -6104.1782 BRACKET: 3.64114e-07 0.000266563 -11.5014 48.8097 115.821 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 40.0419 ENERGY: 263 3054.4781 3300.8280 1803.7855 35.9560 -106974.2094 5772.4463 0.0000 0.0000 0.0000 -93006.7156 0.0000 -93006.7156 -93006.7156 0.0000 -6404.7555 -6070.2459 308102.3660 -6404.7555 -6070.2459 ENERGY: 264 3097.0296 3270.3048 1803.8533 35.9345 -107110.9939 5833.1793 0.0000 0.0000 0.0000 -93070.6925 0.0000 -93070.6925 -93070.6925 0.0000 -6423.9579 -6030.4779 308102.3660 -6423.9579 -6030.4779 ENERGY: 265 3350.4300 3261.8056 1805.5149 38.2856 -107389.1590 5985.1445 0.0000 0.0000 0.0000 -92947.9783 0.0000 -92947.9783 -92947.9783 0.0000 -6643.5031 -5932.3532 308102.3660 -6643.5031 -5932.3532 BRACKET: 0.00140319 122.714 -224968 -48370.3 313078 ENERGY: 266 3117.9979 3265.0709 1803.9582 36.0651 -107148.1102 5851.2489 0.0000 0.0000 0.0000 -93073.7693 0.0000 -93073.7693 -93073.7693 0.0000 -6439.4792 -6018.7408 308102.3660 -6439.4792 -6018.7408 BRACKET: 0.000935461 125.791 -48370.3 -442.906 313078 ENERGY: 267 3133.6091 3262.3788 1804.0450 36.1795 -107172.0200 5863.2446 0.0000 0.0000 0.0000 -93072.5630 0.0000 -93072.5630 -93072.5630 0.0000 -6451.7736 -6010.9761 308102.3660 -6451.7736 -6010.9761 BRACKET: 0.00020695 3.07678 -48370.3 -442.906 30446.8 ENERGY: 268 3119.4836 3264.7780 1803.9662 36.0755 -107150.4990 5852.4348 0.0000 0.0000 0.0000 -93073.7610 0.0000 -93073.7610 -93073.7610 0.0000 -6440.6271 -6017.9725 308102.3660 -6440.6271 -6017.9725 BRACKET: 0.000134099 3.07678 -48370.3 -442.906 2642.34 ENERGY: 269 3118.2212 3265.0263 1803.9594 36.0666 -107148.4714 5851.4278 0.0000 0.0000 0.0000 -93073.7701 0.0000 -93073.7701 -93073.7701 0.0000 -6439.6521 -6018.6257 308102.3660 -6439.6521 -6018.6257 BRACKET: 8.09456e-06 0.0091034 -442.906 22.944 2642.34 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 38.6946 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 3040.8124 3200.9379 1804.2461 36.0033 -107192.4551 5895.6499 0.0000 0.0000 0.0000 -93214.8054 0.0000 -93214.8054 -93214.8054 0.0000 -6184.5498 -5975.7204 308102.3660 -6184.5498 -5975.7204 ENERGY: 271 3015.3610 3152.8987 1805.0460 36.5465 -107237.8162 5949.3243 0.0000 0.0000 0.0000 -93278.6397 0.0000 -93278.6397 -93278.6397 0.0000 -5988.0284 -5927.3627 308102.3660 -5988.0284 -5927.3627 ENERGY: 272 3118.9894 3105.0779 1808.1862 39.4390 -107332.5493 6086.0597 0.0000 0.0000 0.0000 -93174.7971 0.0000 -93174.7971 -93174.7971 0.0000 -5769.4167 -5812.9163 308102.3660 -5769.4167 -5812.9163 BRACKET: 0.00139425 103.843 -220261 -54480.9 278846 ENERGY: 273 3018.2369 3140.6473 1805.4199 36.8560 -107252.9813 5969.0161 0.0000 0.0000 0.0000 -93282.8051 0.0000 -93282.8051 -93282.8051 0.0000 -5936.3004 -5910.2685 308102.3660 -5936.3004 -5910.2685 BRACKET: 0.000929503 108.008 -54480.9 -145.25 278846 ENERGY: 274 3021.8326 3135.0632 1805.6319 37.0388 -107260.7700 5979.4656 0.0000 0.0000 0.0000 -93281.7379 0.0000 -93281.7379 -93281.7379 0.0000 -5912.3150 -5901.3000 308102.3660 -5912.3150 -5901.3000 BRACKET: 0.000230063 4.16545 -54480.9 -145.25 27594.1 ENERGY: 275 3018.5318 3140.0687 1805.4404 36.8735 -107253.7575 5970.0487 0.0000 0.0000 0.0000 -93282.7944 0.0000 -93282.7944 -93282.7944 0.0000 -5933.8271 -5909.3774 308102.3660 -5933.8271 -5909.3774 BRACKET: 0.000160119 4.16545 -54480.9 -145.25 2627.84 ENERGY: 276 3018.2657 3140.5893 1805.4219 36.8577 -107253.0589 5969.1192 0.0000 0.0000 0.0000 -93282.8050 0.0000 -93282.8050 -93282.8050 0.0000 -5936.0524 -5910.1794 308102.3660 -5936.0524 -5910.1794 BRACKET: 0.000153125 4.16545 -54480.9 -145.25 132.048 ENERGY: 277 3018.2445 3140.6321 1805.4204 36.8564 -107253.0017 5969.0431 0.0000 0.0000 0.0000 -93282.8051 0.0000 -93282.8051 -93282.8051 0.0000 -5936.2354 -5910.2451 308102.3660 -5936.2354 -5910.2451 BRACKET: 7.77156e-07 0.000105934 -145.25 -72.6104 132.048 ENERGY: 278 3018.2475 3140.6261 1805.4206 36.8566 -107253.0098 5969.0538 0.0000 0.0000 0.0000 -93282.8052 0.0000 -93282.8052 -93282.8052 0.0000 -5936.2097 -5910.2359 308102.3660 -5936.2097 -5910.2359 BRACKET: 5.73572e-07 0.000122937 -72.6104 -43.7306 132.048 ENERGY: 279 3018.2493 3140.6224 1805.4207 36.8567 -107253.0147 5969.0604 0.0000 0.0000 0.0000 -93282.8052 0.0000 -93282.8052 -93282.8052 0.0000 -5936.1940 -5910.2303 308102.3660 -5936.1940 -5910.2303 BRACKET: 4.92641e-07 0.000183068 -43.7306 -26.1515 132.048 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 40.245 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 2983.5879 3099.3140 1805.6974 36.8398 -107368.3294 6019.3363 0.0000 0.0000 0.0000 -93423.5540 0.0000 -93423.5540 -93423.5540 0.0000 -5889.9694 -5891.0508 308102.3660 -5889.9694 -5891.0508 ENERGY: 281 3001.2684 3072.4282 1806.5304 37.6076 -107485.2765 6079.3386 0.0000 0.0000 0.0000 -93488.1034 0.0000 -93488.1034 -93488.1034 0.0000 -5903.4999 -5866.2830 308102.3660 -5903.4999 -5866.2830 ENERGY: 282 3195.7680 3061.5973 1809.8545 41.4714 -107724.1195 6229.7600 0.0000 0.0000 0.0000 -93385.6682 0.0000 -93385.6682 -93385.6682 0.0000 -6109.0671 -5798.8486 308102.3660 -6109.0671 -5798.8486 BRACKET: 0.00133238 102.435 -231262 -59256.1 292157 ENERGY: 283 3019.2268 3066.5645 1806.9391 38.0454 -107525.3604 6101.9667 0.0000 0.0000 0.0000 -93492.6179 0.0000 -93492.6179 -93492.6179 0.0000 -5921.6711 -5856.5881 308102.3660 -5921.6711 -5856.5881 BRACKET: 0.000888253 106.95 -59256.1 -468.69 292157 ENERGY: 284 3030.2336 3064.2965 1807.1623 38.2921 -107545.0357 6113.4615 0.0000 0.0000 0.0000 -93491.5896 0.0000 -93491.5896 -93491.5896 0.0000 -5933.0511 -5851.5884 308102.3660 -5933.0511 -5851.5884 BRACKET: 0.000224498 4.51445 -59256.1 -468.69 28392.8 ENERGY: 285 3020.2617 3066.3200 1806.9607 38.0691 -107527.3225 6103.1036 0.0000 0.0000 0.0000 -93492.6074 0.0000 -93492.6074 -93492.6074 0.0000 -5922.7302 -5856.0905 308102.3660 -5922.7302 -5856.0905 BRACKET: 0.000158122 4.51445 -59256.1 -468.69 2414.32 ENERGY: 286 3019.3543 3066.5340 1806.9418 38.0483 -107525.6039 6102.1075 0.0000 0.0000 0.0000 -93492.6181 0.0000 -93492.6181 -93492.6181 0.0000 -5921.8020 -5856.5270 308102.3660 -5921.8020 -5856.5270 BRACKET: 7.37505e-06 0.0106879 -468.69 -111.493 2414.32 ENERGY: 287 3019.4445 3066.5125 1806.9437 38.0504 -107525.7761 6102.2070 0.0000 0.0000 0.0000 -93492.6181 0.0000 -93492.6181 -93492.6181 0.0000 -5921.8950 -5856.4841 308102.3660 -5921.8950 -5856.4841 BRACKET: 6.46125e-06 0.0107808 -111.493 141.059 2414.32 ENERGY: 288 3019.4222 3066.5178 1806.9432 38.0499 -107525.7335 6102.1823 0.0000 0.0000 0.0000 -93492.6182 0.0000 -93492.6182 -93492.6182 0.0000 -5921.8720 -5856.4948 308102.3660 -5921.8720 -5856.4948 BRACKET: 6.46125e-07 0.00014537 -111.493 78.4881 141.059 ENERGY: 289 3019.4151 3066.5195 1806.9431 38.0497 -107525.7201 6102.1745 0.0000 0.0000 0.0000 -93492.6183 0.0000 -93492.6183 -93492.6183 0.0000 -5921.8648 -5856.4983 308102.3660 -5921.8648 -5856.4983 BRACKET: 4.8607e-07 0.000212446 -111.493 58.7388 78.4881 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 3019.4090 3066.5209 1806.9429 38.0496 -107525.7085 6102.1678 0.0000 0.0000 0.0000 -93492.6182 0.0000 -93492.6182 -93492.6182 0.0000 -5921.8585 -5856.5011 308102.3660 -5921.8585 -5856.5011 BRACKET: 9.40774e-08 6.70755e-05 41.7143 58.7388 78.4881 ENERGY: 291 3019.4145 3066.5196 1806.9430 38.0497 -107525.7189 6102.1739 0.0000 0.0000 0.0000 -93492.6182 0.0000 -93492.6182 -93492.6182 0.0000 -5921.8642 -5856.4986 308102.3660 -5921.8642 -5856.4986 BRACKET: 5.48781e-08 6.70755e-05 57.0333 58.7388 78.4881 ENERGY: 292 3019.4150 3066.5195 1806.9431 38.0497 -107525.7200 6102.1745 0.0000 0.0000 0.0000 -93492.6182 0.0000 -93492.6182 -93492.6182 0.0000 -5921.8648 -5856.4983 308102.3660 -5921.8648 -5856.4983 BRACKET: 5.09582e-08 6.70755e-05 58.5668 58.7388 78.4881 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 36.4284 ENERGY: 293 3060.0858 3057.2467 1806.1617 38.0092 -107737.9325 6154.1360 0.0000 0.0000 0.0000 -93622.2933 0.0000 -93622.2933 -93622.2933 0.0000 -6137.4901 -5855.1630 308102.3660 -6137.4901 -5855.1630 ENERGY: 294 3152.6282 3061.1842 1805.9048 38.8379 -107952.0565 6214.8850 0.0000 0.0000 0.0000 -93678.6164 0.0000 -93678.6164 -93678.6164 0.0000 -6407.2778 -5849.0814 308102.3660 -6407.2778 -5849.0814 ENERGY: 295 3496.9888 3108.8014 1806.9741 43.0875 -108385.8984 6363.7733 0.0000 0.0000 0.0000 -93566.2733 0.0000 -93566.2733 -93566.2733 0.0000 -7108.5567 -5821.3900 308102.3660 -7108.5567 -5821.3900 BRACKET: 0.00136773 112.343 -204305 -42342.5 291363 ENERGY: 296 3184.7186 3064.3153 1805.9235 39.1890 -108007.1287 6231.8627 0.0000 0.0000 0.0000 -93681.1196 0.0000 -93681.1196 -93681.1196 0.0000 -6484.9604 -5846.7316 308102.3660 -6484.9604 -5846.7316 BRACKET: 0.000911821 114.846 -42342.5 -483.101 291363 ENERGY: 297 3208.5876 3066.9474 1805.9561 39.4609 -108044.7526 6243.7820 0.0000 0.0000 0.0000 -93680.0187 0.0000 -93680.0187 -93680.0187 0.0000 -6539.9595 -5844.9368 308102.3660 -6539.9595 -5844.9368 BRACKET: 0.000196129 2.50311 -42342.5 -483.101 28181.7 ENERGY: 298 3187.0329 3064.5604 1805.9261 39.2150 -108010.8875 6233.0422 0.0000 0.0000 0.0000 -93681.1109 0.0000 -93681.1109 -93681.1109 0.0000 -6490.3846 -5846.5572 308102.3660 -6490.3846 -5846.5572 BRACKET: 0.00012456 2.50311 -42342.5 -483.101 2378.98 ENERGY: 299 3185.0738 3064.3528 1805.9239 39.1930 -108007.7080 6232.0441 0.0000 0.0000 0.0000 -93681.1203 0.0000 -93681.1203 -93681.1203 0.0000 -6485.7954 -5846.7059 308102.3660 -6485.7954 -5846.7059 BRACKET: 7.95213e-06 0.00940926 -483.101 -42.537 2378.98 Info: Benchmark time: 48 CPUs 0.0994215 s/step 1.15071 days/ns 31183 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 3185.2692 3064.3734 1805.9241 39.1952 -108008.0256 6232.1439 0.0000 0.0000 0.0000 -93681.1197 0.0000 -93681.1197 -93681.1197 0.0000 -6486.2531 -5846.6904 308102.3660 -6486.2531 -5846.6904 BRACKET: 1.8971e-06 0.000774744 -483.101 -42.537 199.579 ENERGY: 301 3185.0934 3064.3548 1805.9239 39.1932 -108007.7398 6232.0541 0.0000 0.0000 0.0000 -93681.1203 0.0000 -93681.1203 -93681.1203 0.0000 -6485.8413 -5846.7044 308102.3660 -6485.8413 -5846.7044 BRACKET: 1.29159e-06 0.000774744 -483.101 -42.537 -18.3243 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 34.5944 ENERGY: 302 3172.6312 3073.8778 1804.2174 39.0148 -108168.9729 6274.1893 0.0000 0.0000 0.0000 -93805.0424 0.0000 -93805.0424 -93805.0424 0.0000 -6481.3643 -5833.1513 308102.3660 -6481.3643 -5833.1513 ENERGY: 303 3205.2888 3097.0645 1803.0292 39.4135 -108331.6477 6324.3917 0.0000 0.0000 0.0000 -93862.4601 0.0000 -93862.4601 -93862.4601 0.0000 -6527.0336 -5815.2014 308102.3660 -6527.0336 -5815.2014 ENERGY: 304 3406.9910 3184.8029 1802.2168 41.9237 -108661.1820 6449.8677 0.0000 0.0000 0.0000 -93775.3800 0.0000 -93775.3800 -93775.3800 0.0000 -6768.1522 -5765.1850 308102.3660 -6768.1522 -5765.1850 BRACKET: 0.00136234 87.0802 -199779 -52919.4 246271 ENERGY: 305 3227.8022 3108.6214 1802.7320 39.6935 -108389.8426 6344.2291 0.0000 0.0000 0.0000 -93866.7644 0.0000 -93866.7644 -93866.7644 0.0000 -6555.3347 -5807.7188 308102.3660 -6555.3347 -5807.7188 BRACKET: 0.000908225 91.3844 -52919.4 -362.266 246271 ENERGY: 306 3240.1519 3114.5542 1802.6168 39.8474 -108416.8058 6353.7578 0.0000 0.0000 0.0000 -93865.8777 0.0000 -93865.8777 -93865.8777 0.0000 -6570.5505 -5804.0542 308102.3660 -6570.5505 -5804.0542 BRACKET: 0.000236175 4.30428 -52919.4 -362.266 24014.7 ENERGY: 307 3228.9819 3109.1979 1802.7198 39.7082 -108392.5377 6345.1718 0.0000 0.0000 0.0000 -93866.7581 0.0000 -93866.7581 -93866.7581 0.0000 -6556.7963 -5807.3587 308102.3660 -6556.7963 -5807.3587 BRACKET: 0.00016897 4.30428 -52919.4 -362.266 2073.1 ENERGY: 308 3227.9782 3108.7075 1802.7301 39.6957 -108390.2464 6344.3703 0.0000 0.0000 0.0000 -93866.7645 0.0000 -93866.7645 -93866.7645 0.0000 -6555.5528 -5807.6647 308102.3660 -6555.5528 -5807.6647 BRACKET: 7.46723e-06 0.00645829 -362.266 2.69775 2073.1 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 35.426 ENERGY: 309 3135.9035 3123.4376 1801.5606 38.3559 -108466.6060 6379.4923 0.0000 0.0000 0.0000 -93987.8560 0.0000 -93987.8560 -93987.8560 0.0000 -6206.0224 -5768.2643 308102.3660 -6206.0224 -5768.2643 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 3088.2878 3152.8522 1800.9163 37.6826 -108544.3085 6423.0405 0.0000 0.0000 0.0000 -94041.5291 0.0000 -94041.5291 -94041.5291 0.0000 -5907.0731 -5724.1067 308102.3660 -5907.0731 -5724.1067 ENERGY: 311 3125.6105 3255.7100 1801.2155 38.3520 -108703.5762 6536.3214 0.0000 0.0000 0.0000 -93946.3668 0.0000 -93946.3668 -93946.3668 0.0000 -5459.9119 -5620.4197 308102.3660 -5459.9119 -5620.4197 BRACKET: 0.00131191 95.1623 -199714 -45734.1 264249 ENERGY: 312 3082.6695 3164.3713 1800.8268 37.6117 -108567.5535 6437.5746 0.0000 0.0000 0.0000 -94044.4996 0.0000 -94044.4996 -94044.4996 0.0000 -5828.2669 -5710.0905 308102.3660 -5828.2669 -5710.0905 BRACKET: 0.000874607 98.1329 -45734.1 -138.017 264249 ENERGY: 313 3081.1874 3171.5872 1800.7962 37.5976 -108580.9874 6446.2894 0.0000 0.0000 0.0000 -94043.5296 0.0000 -94043.5296 -94043.5296 0.0000 -5784.8841 -5701.8150 308102.3660 -5784.8841 -5701.8150 BRACKET: 0.000203934 2.97055 -45734.1 -138.017 26140.8 ENERGY: 314 3082.4636 3165.0737 1800.8230 37.6094 -108568.8960 6438.4347 0.0000 0.0000 0.0000 -94044.4916 0.0000 -94044.4916 -94044.4916 0.0000 -5823.8642 -5709.2709 308102.3660 -5823.8642 -5709.2709 BRACKET: 0.000136866 2.97055 -45734.1 -138.017 2489.04 ENERGY: 315 3082.6483 3164.4413 1800.8264 37.6115 -108567.6873 6437.6605 0.0000 0.0000 0.0000 -94044.4993 0.0000 -94044.4993 -94044.4993 0.0000 -5827.8252 -5710.0078 308102.3660 -5827.8252 -5710.0078 BRACKET: 0.00013016 2.97055 -45734.1 -138.017 124.685 ENERGY: 316 3082.6673 3164.3786 1800.8267 37.6117 -108567.5676 6437.5836 0.0000 0.0000 0.0000 -94044.4997 0.0000 -94044.4997 -94044.4997 0.0000 -5828.2210 -5710.0820 308102.3660 -5828.2210 -5710.0820 BRACKET: 7.45193e-07 0.000481531 -138.017 -110.606 124.685 ENERGY: 317 3082.6654 3164.3849 1800.8267 37.6116 -108567.5796 6437.5913 0.0000 0.0000 0.0000 -94044.4998 0.0000 -94044.4998 -94044.4998 0.0000 -5828.1816 -5710.0747 308102.3660 -5828.1816 -5710.0747 BRACKET: 6.67432e-07 0.000526821 -110.606 -87.0765 124.685 ENERGY: 318 3082.6637 3164.3905 1800.8267 37.6116 -108567.5902 6437.5982 0.0000 0.0000 0.0000 -94044.4996 0.0000 -94044.4996 -94044.4996 0.0000 -5828.1456 -5710.0678 308102.3660 -5828.1456 -5710.0678 BRACKET: 1.26812e-07 0.000210415 -110.606 -87.0765 -65.8949 ENERGY: 319 3082.6652 3164.3854 1800.8267 37.6116 -108567.5807 6437.5920 0.0000 0.0000 0.0000 -94044.4998 0.0000 -94044.4998 -94044.4998 0.0000 -5828.1780 -5710.0741 308102.3660 -5828.1780 -5710.0741 BRACKET: 7.27501e-08 4.52907e-05 -110.606 -87.0765 -84.9583 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 3082.6654 3164.3849 1800.8267 37.6116 -108567.5797 6437.5913 0.0000 0.0000 0.0000 -94044.4998 0.0000 -94044.4998 -94044.4998 0.0000 -5828.1812 -5710.0747 308102.3660 -5828.1812 -5710.0747 BRACKET: 6.73439e-08 4.52907e-05 -110.606 -87.0765 -86.8648 ENERGY: 321 3082.6654 3164.3849 1800.8267 37.6116 -108567.5796 6437.5913 0.0000 0.0000 0.0000 -94044.4998 0.0000 -94044.4998 -94044.4998 0.0000 -5828.1815 -5710.0747 308102.3660 -5828.1815 -5710.0747 BRACKET: 6.68032e-08 4.52907e-05 -110.606 -87.0765 -87.0558 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 33.5802 ENERGY: 322 3014.0174 3189.7408 1800.5455 36.5349 -108674.1799 6472.6464 0.0000 0.0000 0.0000 -94160.6948 0.0000 -94160.6948 -94160.6948 0.0000 -5588.0378 -5684.5146 308102.3660 -5588.0378 -5684.5146 ENERGY: 323 2987.4019 3227.4953 1800.7338 36.4112 -108782.1189 6515.7118 0.0000 0.0000 0.0000 -94214.3650 0.0000 -94214.3650 -94214.3650 0.0000 -5395.7648 -5654.2954 308102.3660 -5395.7648 -5654.2954 ENERGY: 324 3059.9726 3340.2644 1802.5294 39.0398 -109001.8781 6626.7640 0.0000 0.0000 0.0000 -94133.3078 0.0000 -94133.3078 -94133.3078 0.0000 -5153.9082 -5578.8037 308102.3660 -5153.9082 -5578.8037 BRACKET: 0.00131773 81.0572 -193315 -51005 236524 ENERGY: 325 2988.0327 3243.9301 1800.9146 36.5980 -108820.8705 6533.0156 0.0000 0.0000 0.0000 -94218.3794 0.0000 -94218.3794 -94218.3794 0.0000 -5338.8433 -5642.3808 308102.3660 -5338.8433 -5642.3808 BRACKET: 0.000878486 85.0716 -51005 -222.955 236524 ENERGY: 326 2990.1150 3252.0509 1801.0184 36.7253 -108838.8193 6541.3612 0.0000 0.0000 0.0000 -94217.5486 0.0000 -94217.5486 -94217.5486 0.0000 -5314.5855 -5636.6585 308102.3660 -5314.5855 -5636.6585 BRACKET: 0.00022858 4.01445 -51005 -222.955 23268.3 ENERGY: 327 2988.1900 3244.7271 1800.9244 36.6096 -108822.6643 6533.8401 0.0000 0.0000 0.0000 -94218.3732 0.0000 -94218.3732 -94218.3732 0.0000 -5336.3605 -5641.8154 308102.3660 -5336.3605 -5641.8154 BRACKET: 0.00016359 4.01445 -51005 -222.955 2124.85 ENERGY: 328 2988.0482 3244.0114 1800.9156 36.5992 -108821.0535 6533.0998 0.0000 0.0000 0.0000 -94218.3793 0.0000 -94218.3793 -94218.3793 0.0000 -5338.5885 -5642.3225 308102.3660 -5338.5885 -5642.3225 BRACKET: 0.000157107 4.01445 -51005 -222.955 17.0111 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 32.4813 ENERGY: 329 2995.9018 3277.0914 1800.7028 36.5795 -109011.4806 6569.6538 0.0000 0.0000 0.0000 -94331.5513 0.0000 -94331.5513 -94331.5513 0.0000 -5435.4097 -5638.1052 308102.3660 -5435.4097 -5638.1052 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 3042.6322 3320.9981 1800.9347 37.1650 -109203.3884 6613.7269 0.0000 0.0000 0.0000 -94387.9316 0.0000 -94387.9316 -94387.9316 0.0000 -5578.0578 -5629.6224 308102.3660 -5578.0578 -5629.6224 ENERGY: 331 3255.4578 3441.2571 1802.7408 40.1440 -109591.5788 6725.2552 0.0000 0.0000 0.0000 -94326.7239 0.0000 -94326.7239 -94326.7239 0.0000 -6000.2903 -5598.9110 308102.3660 -6000.2903 -5598.9110 BRACKET: 0.00130589 61.2077 -195037 -63773.8 206491 ENERGY: 332 3078.6663 3345.6769 1801.2016 37.6553 -109295.1930 6637.3850 0.0000 0.0000 0.0000 -94394.6078 0.0000 -94394.6078 -94394.6078 0.0000 -5661.9678 -5624.0427 308102.3660 -5661.9678 -5624.0427 BRACKET: 0.000870592 67.8839 -63773.8 -580.616 206491 ENERGY: 333 3092.1180 3354.1037 1801.3086 37.8413 -109324.6848 6645.3403 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-109296.0219 6637.6062 0.0000 0.0000 0.0000 -94394.6087 0.0000 -94394.6087 -94394.6087 0.0000 -5662.7711 -5623.9881 308102.3660 -5662.7711 -5623.9881 BRACKET: 5.4738e-07 0.000342356 -8.60086 54.9488 159.24 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 35.0012 ENERGY: 338 3086.2436 3360.0967 1800.8471 37.9072 -109467.1129 6672.4669 0.0000 0.0000 0.0000 -94509.5514 0.0000 -94509.5514 -94509.5514 0.0000 -5768.2066 -5612.9534 308102.3660 -5768.2066 -5612.9534 ENERGY: 339 3132.0127 3385.7293 1800.9442 38.7015 -109639.6060 6715.5440 0.0000 0.0000 0.0000 -94566.6744 0.0000 -94566.6744 -94566.6744 0.0000 -5922.0380 -5596.7293 308102.3660 -5922.0380 -5596.7293 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 3342.3547 3471.6888 1802.5077 41.9562 -109988.7315 6827.2933 0.0000 0.0000 0.0000 -94502.9306 0.0000 -94502.9306 -94502.9306 0.0000 -6374.2830 -5547.6701 308102.3660 -6374.2830 -5547.6701 BRACKET: 0.00123075 63.7438 -210057 -68073.1 226096 ENERGY: 341 3166.7767 3401.6439 1801.1456 39.2617 -109720.6461 6738.5392 0.0000 0.0000 0.0000 -94573.2791 0.0000 -94573.2791 -94573.2791 0.0000 -6010.4302 -5587.3198 308102.3660 -6010.4302 -5587.3198 BRACKET: 0.000820498 70.3485 -68073.1 -777.609 226096 ENERGY: 342 3180.0692 3407.4177 1801.2334 39.4719 -109747.3061 6746.4931 0.0000 0.0000 0.0000 -94572.6207 0.0000 -94572.6207 -94572.6207 0.0000 -6041.7253 -5583.9567 308102.3660 -6041.7253 -5583.9567 BRACKET: 0.000254483 6.6047 -68073.1 -777.609 21475.7 ENERGY: 343 3168.0640 3402.2090 1801.1539 39.2821 -109723.3099 6739.3255 0.0000 0.0000 0.0000 -94573.2754 0.0000 -94573.2754 -94573.2754 0.0000 -6013.5078 -5586.9883 308102.3660 -6013.5078 -5586.9883 BRACKET: 0.000197881 6.6047 -68073.1 -777.609 1443.94 ENERGY: 344 3167.1446 3401.8055 1801.1480 39.2675 -109721.4091 6738.7643 0.0000 0.0000 0.0000 -94573.2793 0.0000 -94573.2793 -94573.2793 0.0000 -6011.3106 -5587.2248 308102.3660 -6011.3106 -5587.2248 BRACKET: 6.28906e-06 0.00389779 -777.609 -141.21 1443.94 ENERGY: 345 3167.2363 3401.8458 1801.1485 39.2690 -109721.5995 6738.8203 0.0000 0.0000 0.0000 -94573.2796 0.0000 -94573.2796 -94573.2796 0.0000 -6011.5305 -5587.2017 308102.3660 -6011.5305 -5587.2017 BRACKET: 4.48722e-06 0.00410541 -141.21 17.2841 1443.94 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 32.7384 ENERGY: 346 3111.7370 3367.8334 1800.6866 39.0729 -109769.1733 6769.5957 0.0000 0.0000 0.0000 -94680.2477 0.0000 -94680.2477 -94680.2477 0.0000 -5837.2458 -5567.7706 308102.3660 -5837.2458 -5567.7706 ENERGY: 347 3094.9246 3345.9757 1800.6509 39.4972 -109817.8590 6808.2705 0.0000 0.0000 0.0000 -94728.5401 0.0000 -94728.5401 -94728.5401 0.0000 -5708.7082 -5543.3165 308102.3660 -5708.7082 -5543.3165 ENERGY: 348 3176.8209 3339.1498 1801.8638 42.2171 -109918.4369 6910.2384 0.0000 0.0000 0.0000 -94648.1468 0.0000 -94648.1468 -94648.1468 0.0000 -5587.9919 -5478.3498 308102.3660 -5587.9919 -5478.3498 BRACKET: 0.00124981 80.3933 -186350 -45456.4 239542 ENERGY: 349 3097.6747 3341.5613 1800.7299 39.7646 -109833.6811 6822.3610 0.0000 0.0000 0.0000 -94731.5895 0.0000 -94731.5895 -94731.5895 0.0000 -5677.1826 -5534.3882 308102.3660 -5677.1826 -5534.3882 BRACKET: 0.000833206 83.4426 -45456.4 -216.903 239542 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 3100.6936 3339.7496 1800.7888 39.9305 -109842.0166 6830.0874 0.0000 0.0000 0.0000 -94730.7667 0.0000 -94730.7667 -94730.7667 0.0000 -5662.4971 -5529.4727 308102.3660 -5662.4971 -5529.4727 BRACKET: 0.000203394 3.04937 -45456.4 -216.903 23553.7 ENERGY: 351 3097.9278 3341.3645 1800.7352 39.7804 -109834.5129 6823.1233 0.0000 0.0000 0.0000 -94731.5817 0.0000 -94731.5817 -94731.5817 0.0000 -5675.6558 -5533.9028 308102.3660 -5675.6558 -5533.9028 BRACKET: 0.000140412 3.04937 -45456.4 -216.903 2158.77 ENERGY: 352 3097.6995 3341.5415 1800.7304 39.7662 -109833.7643 6822.4372 0.0000 0.0000 0.0000 -94731.5895 0.0000 -94731.5895 -94731.5895 0.0000 -5677.0294 -5534.3398 308102.3660 -5677.0294 -5534.3398 BRACKET: 6.99792e-06 0.00775502 -216.903 20.6409 2158.77 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 30.5806 ENERGY: 353 3039.0635 3284.1463 1800.2890 38.9553 -109847.1284 6851.8923 0.0000 0.0000 0.0000 -94832.7821 0.0000 -94832.7821 -94832.7821 0.0000 -5443.9474 -5506.7856 308102.3660 -5443.9474 -5506.7856 ENERGY: 354 3016.9990 3237.5249 1800.2690 38.8281 -109861.4344 6888.5431 0.0000 0.0000 0.0000 -94879.2705 0.0000 -94879.2705 -94879.2705 0.0000 -5253.5466 -5474.9714 308102.3660 -5253.5466 -5474.9714 ENERGY: 355 3081.8315 3176.4688 1801.5016 40.6168 -109892.7849 6984.2480 0.0000 0.0000 0.0000 -94808.1182 0.0000 -94808.1182 -94808.1182 0.0000 -4999.7912 -5397.5045 308102.3660 -4999.7912 -5397.5045 BRACKET: 0.0012622 71.1522 -175410 -45605.3 215325 ENERGY: 356 3017.8638 3223.7310 1800.3621 38.9448 -109866.6601 6903.1222 0.0000 0.0000 0.0000 -94882.6362 0.0000 -94882.6362 -94882.6362 0.0000 -5196.8747 -5462.7580 308102.3660 -5196.8747 -5462.7580 BRACKET: 0.000841465 74.518 -45605.3 -122.535 215325 ENERGY: 357 3019.8126 3217.6925 1800.4240 39.0288 -109869.1579 6910.3031 0.0000 0.0000 0.0000 -94881.8969 0.0000 -94881.8969 -94881.8969 0.0000 -5171.9900 -5456.8096 308102.3660 -5171.9900 -5456.8096 BRACKET: 0.000216818 3.36573 -45605.3 -122.535 21309 ENERGY: 358 3018.0143 3223.1140 1800.3678 38.9524 -109866.9100 6903.8311 0.0000 0.0000 0.0000 -94882.6304 0.0000 -94882.6304 -94882.6304 0.0000 -5194.3363 -5462.1707 308102.3660 -5194.3363 -5462.1707 BRACKET: 0.000154353 3.36573 -45605.3 -122.535 2020.01 ENERGY: 359 3017.8784 3223.6692 1800.3627 38.9456 -109866.6853 6903.1930 0.0000 0.0000 0.0000 -94882.6365 0.0000 -94882.6365 -94882.6365 0.0000 -5196.6206 -5462.6996 308102.3660 -5196.6206 -5462.6996 BRACKET: 6.94052e-06 0.00609358 -122.535 91.7228 2020.01 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 3017.8769 3223.6754 1800.3626 38.9455 -109866.6826 6903.1859 0.0000 0.0000 0.0000 -94882.6363 0.0000 -94882.6363 -94882.6363 0.0000 -5196.6458 -5462.7052 308102.3660 -5196.6458 -5462.7052 BRACKET: 6.31588e-06 0.00609358 70.3001 91.7228 2020.01 ENERGY: 361 3017.8782 3223.6698 1800.3627 38.9456 -109866.6851 6903.1923 0.0000 0.0000 0.0000 -94882.6365 0.0000 -94882.6365 -94882.6365 0.0000 -5196.6232 -5462.7002 308102.3660 -5196.6232 -5462.7002 BRACKET: 6.25341e-06 0.00609358 89.5798 91.7228 2020.01 ENERGY: 362 3017.8784 3223.6693 1800.3627 38.9456 -109866.6853 6903.1929 0.0000 0.0000 0.0000 -94882.6365 0.0000 -94882.6365 -94882.6365 0.0000 -5196.6209 -5462.6997 308102.3660 -5196.6209 -5462.6997 BRACKET: 6.94052e-09 3.25853e-05 89.5798 91.508 91.7228 ENERGY: 363 3017.8784 3223.6693 1800.3627 38.9456 -109866.6853 6903.1928 0.0000 0.0000 0.0000 -94882.6365 0.0000 -94882.6365 -94882.6365 0.0000 -5196.6211 -5462.6997 308102.3660 -5196.6211 -5462.6997 BRACKET: 1.3187e-09 1.78254e-05 91.3156 91.508 91.7228 ENERGY: 364 3017.8784 3223.6693 1800.3627 38.9456 -109866.6853 6903.1929 0.0000 0.0000 0.0000 -94882.6365 0.0000 -94882.6365 -94882.6365 0.0000 -5196.6209 -5462.6997 308102.3660 -5196.6209 -5462.6997 BRACKET: 7.56517e-10 2.7447e-05 91.4883 91.508 91.7228 ENERGY: 365 3017.8784 3223.6693 1800.3627 38.9456 -109866.6853 6903.1929 0.0000 0.0000 0.0000 -94882.6365 0.0000 -94882.6365 -94882.6365 0.0000 -5196.6209 -5462.6997 308102.3660 -5196.6209 -5462.6997 BRACKET: 7.00299e-10 2.72533e-05 91.5075 91.508 91.7228 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 30.1293 ENERGY: 366 3032.7209 3187.5030 1799.8982 38.3072 -109973.1834 6932.8974 0.0000 0.0000 0.0000 -94981.8567 0.0000 -94981.8567 -94981.8567 0.0000 -5277.5852 -5446.0057 308102.3660 -5277.5852 -5446.0057 ENERGY: 367 3082.5532 3160.7298 1799.8408 38.2657 -110080.8400 6969.6220 0.0000 0.0000 0.0000 -95029.8285 0.0000 -95029.8285 -95029.8285 0.0000 -5399.9376 -5424.8860 308102.3660 -5399.9376 -5424.8860 ENERGY: 368 3289.1910 3135.3537 1800.9600 39.9821 -110299.5709 7064.9742 0.0000 0.0000 0.0000 -94969.1099 0.0000 -94969.1099 -94969.1099 0.0000 -5768.1646 -5368.4250 308102.3660 -5768.1646 -5368.4250 BRACKET: 0.00124179 60.7186 -178010 -53529.1 201991 ENERGY: 369 3114.1703 3152.2489 1799.9395 38.4277 -110126.5993 6987.2703 0.0000 0.0000 0.0000 -95034.5425 0.0000 -95034.5425 -95034.5425 0.0000 -5463.9260 -5414.5843 308102.3660 -5463.9260 -5414.5843 BRACKET: 0.000827861 65.4326 -53529.1 -470.604 201991 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 3127.6251 3149.5062 1799.9952 38.5157 -110143.7659 6994.2051 0.0000 0.0000 0.0000 -95033.9186 0.0000 -95033.9186 -95033.9186 0.0000 -5489.7425 -5410.5135 308102.3660 -5489.7425 -5410.5135 BRACKET: 0.000239964 4.71402 -53529.1 -470.604 19474.9 ENERGY: 371 3115.4758 3151.9641 1799.9446 38.4358 -110128.3142 6987.9556 0.0000 0.0000 0.0000 -95034.5382 0.0000 -95034.5382 -95034.5382 0.0000 -5466.4607 -5414.1816 308102.3660 -5466.4607 -5414.1816 BRACKET: 0.000181174 4.71402 -53529.1 -470.604 1521.38 ENERGY: 372 3114.4415 3152.1894 1799.9405 38.4294 -110126.9558 6987.4129 0.0000 0.0000 0.0000 -95034.5421 0.0000 -95034.5421 -95034.5421 0.0000 -5464.4520 -5414.4994 308102.3660 -5464.4520 -5414.4994 BRACKET: 0.000176002 4.71402 -53529.1 -470.604 -55.7532 ENERGY: 373 3114.2470 3152.2321 1799.9398 38.4282 -110126.7002 6987.3106 0.0000 0.0000 0.0000 -95034.5425 0.0000 -95034.5425 -95034.5425 0.0000 -5464.0748 -5414.5603 308102.3660 -5464.0748 -5414.5603 BRACKET: 0.000175026 4.71402 -53529.1 -470.604 -353.253 ENERGY: 374 3114.1996 3152.2425 1799.9396 38.4279 -110126.6378 6987.2857 0.0000 0.0000 0.0000 -95034.5425 0.0000 -95034.5425 -95034.5425 0.0000 -5463.9828 -5414.5751 308102.3660 -5463.9828 -5414.5751 BRACKET: 0.000174789 4.71402 -53529.1 -470.604 -425.748 ENERGY: 375 3114.1773 3152.2474 1799.9395 38.4277 -110126.6085 6987.2740 0.0000 0.0000 0.0000 -95034.5426 0.0000 -95034.5426 -95034.5426 0.0000 -5463.9396 -5414.5823 308102.3660 -5463.9396 -5414.5823 BRACKET: 1.47096e-07 0.000153735 -470.604 -459.978 -425.748 ENERGY: 376 3114.1801 3152.2468 1799.9395 38.4278 -110126.6123 6987.2754 0.0000 0.0000 0.0000 -95034.5427 0.0000 -95034.5427 -95034.5427 0.0000 -5463.9451 -5414.5814 308102.3660 -5463.9451 -5414.5814 BRACKET: 1.12231e-07 0.000188652 -459.978 -455.676 -425.748 ENERGY: 377 3114.1820 3152.2464 1799.9395 38.4278 -110126.6148 6987.2765 0.0000 0.0000 0.0000 -95034.5426 0.0000 -95034.5426 -95034.5426 0.0000 -5463.9489 -5414.5808 308102.3660 -5463.9489 -5414.5808 BRACKET: 2.39189e-08 3.49167e-05 -459.978 -455.676 -452.683 ENERGY: 378 3114.1803 3152.2468 1799.9395 38.4278 -110126.6125 6987.2755 0.0000 0.0000 0.0000 -95034.5427 0.0000 -95034.5427 -95034.5427 0.0000 -5463.9455 -5414.5813 308102.3660 -5463.9455 -5414.5813 BRACKET: 9.81246e-09 3.83194e-05 -455.676 -455.376 -452.683 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 28.7871 ENERGY: 379 3160.1488 3139.3737 1799.0278 38.0821 -110281.7488 7015.3769 0.0000 0.0000 0.0000 -95129.7394 0.0000 -95129.7394 -95129.7394 0.0000 -5702.8124 -5415.8628 308102.3660 -5702.8124 -5415.8628 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 3238.6699 3136.3566 1798.4920 38.1947 -110438.1038 7050.2961 0.0000 0.0000 0.0000 -95176.0944 0.0000 -95176.0944 -95176.0944 0.0000 -5980.9378 -5412.6819 308102.3660 -5980.9378 -5412.6819 ENERGY: 381 3496.0922 3160.0272 1798.5587 39.7867 -110754.3245 7141.3973 0.0000 0.0000 0.0000 -95118.4623 0.0000 -95118.4623 -95118.4623 0.0000 -6654.2902 -5391.8918 308102.3660 -6654.2902 -5391.8918 BRACKET: 0.00124439 57.6322 -170911 -52194.2 193132 ENERGY: 382 3282.4803 3138.0903 1798.3780 38.3830 -110505.5361 7067.4139 0.0000 0.0000 0.0000 -95180.7906 0.0000 -95180.7906 -95180.7906 0.0000 -6112.2362 -5409.8773 308102.3660 -6112.2362 -5409.8773 BRACKET: 0.000829594 62.3284 -52194.2 -562.015 193132 ENERGY: 383 3300.0623 3139.1809 1798.3537 38.4729 -110530.2850 7074.0085 0.0000 0.0000 0.0000 -95180.2067 0.0000 -95180.2067 -95180.2067 0.0000 -6162.1161 -5408.6305 308102.3660 -6162.1161 -5408.6305 BRACKET: 0.000243113 4.69619 -52194.2 -562.015 18467 ENERGY: 384 3284.2013 3138.1884 1798.3751 38.3915 -110508.0092 7068.0654 0.0000 0.0000 0.0000 -95180.7875 0.0000 -95180.7875 -95180.7875 0.0000 -6117.1801 -5409.7572 308102.3660 -6117.1801 -5409.7572 BRACKET: 0.000184465 4.69619 -52194.2 -562.015 1337.86 ENERGY: 385 3282.9438 3138.1165 1798.3772 38.3853 -110506.2023 7067.5895 0.0000 0.0000 0.0000 -95180.7901 0.0000 -95180.7901 -95180.7901 0.0000 -6113.5674 -5409.8436 308102.3660 -6113.5674 -5409.8436 BRACKET: 0.000179706 4.69619 -52194.2 -562.015 -49.561 ENERGY: 386 3282.6346 3138.0990 1798.3777 38.3838 -110505.7586 7067.4723 0.0000 0.0000 0.0000 -95180.7913 0.0000 -95180.7913 -95180.7913 0.0000 -6112.6805 -5409.8671 308102.3660 -6112.6805 -5409.8671 BRACKET: 1.75792e-06 0.00111481 -562.015 -391.376 -49.561 ENERGY: 387 3282.6796 3138.1016 1798.3776 38.3840 -110505.8233 7067.4894 0.0000 0.0000 0.0000 -95180.7911 0.0000 -95180.7911 -95180.7911 0.0000 -6112.8097 -5409.8637 308102.3660 -6112.8097 -5409.8637 BRACKET: 7.56362e-07 0.000619395 -562.015 -391.376 -341.536 ENERGY: 388 3282.6404 3138.0993 1798.3777 38.3838 -110505.7670 7067.4745 0.0000 0.0000 0.0000 -95180.7913 0.0000 -95180.7913 -95180.7913 0.0000 -6112.6971 -5409.8667 308102.3660 -6112.6971 -5409.8667 BRACKET: 1.70952e-07 0.000222689 -391.376 -384.981 -341.536 ENERGY: 389 3282.6444 3138.0996 1798.3777 38.3838 -110505.7727 7067.4760 0.0000 0.0000 0.0000 -95180.7912 0.0000 -95180.7912 -95180.7912 0.0000 -6112.7087 -5409.8664 308102.3660 -6112.7087 -5409.8664 BRACKET: 3.72017e-08 5.26919e-05 -391.376 -384.981 -380.532 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 3282.6408 3138.0994 1798.3777 38.3838 -110505.7675 7067.4747 0.0000 0.0000 0.0000 -95180.7912 0.0000 -95180.7912 -95180.7912 0.0000 -6112.6983 -5409.8667 308102.3660 -6112.6983 -5409.8667 BRACKET: 2.3466e-08 5.07549e-05 -391.376 -384.981 -384.537 ENERGY: 391 3282.6404 3138.0993 1798.3777 38.3838 -110505.7670 7067.4745 0.0000 0.0000 0.0000 -95180.7913 0.0000 -95180.7913 -95180.7913 0.0000 -6112.6972 -5409.8667 308102.3660 -6112.6972 -5409.8667 BRACKET: 2.20925e-08 2.89327e-05 -391.376 -384.981 -384.936 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 29.5667 ENERGY: 392 3262.8806 3120.4200 1797.1478 38.0226 -110586.9300 7093.6202 0.0000 0.0000 0.0000 -95274.8389 0.0000 -95274.8389 -95274.8389 0.0000 -6059.6056 -5397.8009 308102.3660 -6059.6056 -5397.8009 ENERGY: 393 3274.8912 3112.8168 1796.3228 38.2087 -110669.0473 7126.7469 0.0000 0.0000 0.0000 -95320.0610 0.0000 -95320.0610 -95320.0610 0.0000 -6046.4278 -5381.2294 308102.3660 -6046.4278 -5381.2294 ENERGY: 394 3394.5839 3128.0155 1795.8966 40.2079 -110836.2110 7214.6975 0.0000 0.0000 0.0000 -95262.8096 0.0000 -95262.8096 -95262.8096 0.0000 -6139.3356 -5333.9487 308102.3660 -6139.3356 -5333.9487 BRACKET: 0.00120171 57.2513 -173922 -51856.5 195995 ENERGY: 395 3289.4299 3112.6381 1796.0973 38.4495 -110703.8737 7142.8049 0.0000 0.0000 0.0000 -95324.4540 0.0000 -95324.4540 -95324.4540 0.0000 -6052.7937 -5372.8949 308102.3660 -6052.7937 -5372.8949 BRACKET: 0.000801139 61.6443 -51856.5 -264.787 195995 ENERGY: 396 3296.3457 3113.0339 1796.0313 38.5648 -110717.0018 7149.1667 0.0000 0.0000 0.0000 -95323.8595 0.0000 -95323.8595 -95323.8595 0.0000 -6057.0022 -5369.5505 308102.3660 -6057.0022 -5369.5505 BRACKET: 0.000231712 4.39302 -51856.5 -264.787 19170.4 ENERGY: 397 3290.0857 3112.6663 1796.0902 38.4604 -110705.1861 7143.4329 0.0000 0.0000 0.0000 -95324.4505 0.0000 -95324.4505 -95324.4505 0.0000 -6053.1710 -5372.5669 308102.3660 -6053.1710 -5372.5669 BRACKET: 0.000174769 4.39302 -51856.5 -264.787 1677.24 ENERGY: 398 3289.5361 3112.6425 1796.0961 38.4513 -110704.0865 7142.9070 0.0000 0.0000 0.0000 -95324.4535 0.0000 -95324.4535 -95324.4535 0.0000 -6052.8532 -5372.8403 308102.3660 -6052.8532 -5372.8403 BRACKET: 0.000169472 4.39302 -51856.5 -264.787 51.267 ENERGY: 399 3289.4489 3112.6389 1796.0971 38.4498 -110703.9117 7142.8232 0.0000 0.0000 0.0000 -95324.4538 0.0000 -95324.4538 -95324.4538 0.0000 -6052.8040 -5372.8848 308102.3660 -6052.8040 -5372.8848 BRACKET: 0.000168627 4.39302 -51856.5 -264.787 -208.125 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 3289.4318 3112.6382 1796.0973 38.4496 -110703.8776 7142.8067 0.0000 0.0000 0.0000 -95324.4540 0.0000 -95324.4540 -95324.4540 0.0000 -6052.7948 -5372.8939 308102.3660 -6052.7948 -5372.8939 BRACKET: 1.8459e-07 0.000270825 -264.787 -259.122 -208.125 ENERGY: 401 3289.4335 3112.6383 1796.0973 38.4496 -110703.8810 7142.8084 0.0000 0.0000 0.0000 -95324.4540 0.0000 -95324.4540 -95324.4540 0.0000 -6052.7957 -5372.8931 308102.3660 -6052.7957 -5372.8931 BRACKET: 1.66131e-07 0.00027753 -259.122 -254.022 -208.125 ENERGY: 402 3289.4350 3112.6383 1796.0972 38.4496 -110703.8841 7142.8098 0.0000 0.0000 0.0000 -95324.4541 0.0000 -95324.4541 -95324.4541 0.0000 -6052.7966 -5372.8923 308102.3660 -6052.7966 -5372.8923 BRACKET: 1.49518e-07 0.000287335 -254.022 -249.434 -208.125 ENERGY: 403 3289.4364 3112.6384 1796.0972 38.4496 -110703.8867 7142.8112 0.0000 0.0000 0.0000 -95324.4539 0.0000 -95324.4539 -95324.4539 0.0000 -6052.7971 -5372.8913 308102.3660 -6052.7971 -5372.8913 BRACKET: 2.84083e-08 0.000198246 -254.022 -249.434 -245.304 ENERGY: 404 3289.4352 3112.6383 1796.0972 38.4496 -110703.8844 7142.8100 0.0000 0.0000 0.0000 -95324.4540 0.0000 -95324.4540 -95324.4540 0.0000 -6052.7966 -5372.8921 308102.3660 -6052.7966 -5372.8921 BRACKET: 1.62974e-08 2.77906e-05 -254.022 -249.434 -249.019 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 30.0333 ENERGY: 405 3210.3638 3097.4795 1795.2389 38.5390 -110727.0371 7167.8368 0.0000 0.0000 0.0000 -95417.5790 0.0000 -95417.5790 -95417.5790 0.0000 -5768.7897 -5354.1140 308102.3660 -5768.7897 -5354.1140 ENERGY: 406 3162.6441 3091.9092 1794.7721 39.1787 -110751.0901 7199.9854 0.0000 0.0000 0.0000 -95462.6005 0.0000 -95462.6005 -95462.6005 0.0000 -5525.1267 -5330.5840 308102.3660 -5525.1267 -5330.5840 ENERGY: 407 3160.0944 3109.6282 1795.0178 42.1170 -110801.8008 7286.4049 0.0000 0.0000 0.0000 -95408.5385 0.0000 -95408.5385 -95408.5385 0.0000 -5157.8190 -5268.2286 308102.3660 -5157.8190 -5268.2286 BRACKET: 0.00117136 54.062 -176740 -53836.8 192762 ENERGY: 408 3151.5283 3092.4916 1794.6913 39.6321 -110761.8851 7216.3338 0.0000 0.0000 0.0000 -95467.2080 0.0000 -95467.2080 -95467.2080 0.0000 -5431.1430 -5318.7220 308102.3660 -5431.1430 -5318.7220 BRACKET: 0.000780909 58.6695 -53836.8 -106.656 192762 ENERGY: 409 3148.9920 3093.1457 1794.6807 39.8197 -110765.7777 7222.5151 0.0000 0.0000 0.0000 -95466.6245 0.0000 -95466.6245 -95466.6245 0.0000 -5399.4212 -5314.2409 308102.3660 -5399.4212 -5314.2409 BRACKET: 0.000231819 4.60746 -53836.8 -106.656 19097.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 3151.2407 3092.5464 1794.6898 39.6503 -110762.2741 7216.9438 0.0000 0.0000 0.0000 -95467.2031 0.0000 -95467.2031 -95467.2031 0.0000 -5427.9282 -5318.2809 308102.3660 -5427.9282 -5318.2809 BRACKET: 0.00017691 4.60746 -53836.8 -106.656 1813.33 ENERGY: 411 3151.4992 3092.4969 1794.6912 39.6339 -110761.9240 7216.3948 0.0000 0.0000 0.0000 -95467.2081 0.0000 -95467.2081 -95467.2081 0.0000 -5430.8211 -5318.6780 308102.3660 -5430.8211 -5318.6780 BRACKET: 6.101e-06 0.00494375 -106.656 85.3281 1813.33 ENERGY: 412 3151.5058 3092.4957 1794.6912 39.6335 -110761.9148 7216.3808 0.0000 0.0000 0.0000 -95467.2078 0.0000 -95467.2078 -95467.2078 0.0000 -5430.8942 -5318.6877 308102.3660 -5430.8942 -5318.6877 BRACKET: 5.63029e-06 0.00494375 41.4659 85.3281 1813.33 ENERGY: 413 3151.4998 3092.4968 1794.6912 39.6339 -110761.9231 7216.3934 0.0000 0.0000 0.0000 -95467.2080 0.0000 -95467.2080 -95467.2080 0.0000 -5430.8285 -5318.6790 308102.3660 -5430.8285 -5318.6790 BRACKET: 5.50484e-06 0.00494375 80.9409 85.3281 1813.33 ENERGY: 414 3151.4992 3092.4969 1794.6912 39.6339 -110761.9239 7216.3946 0.0000 0.0000 0.0000 -95467.2080 0.0000 -95467.2080 -95467.2080 0.0000 -5430.8219 -5318.6781 308102.3660 -5430.8219 -5318.6781 BRACKET: 5.4923e-06 0.00494375 84.8891 85.3281 1813.33 ENERGY: 415 3151.4992 3092.4969 1794.6912 39.6339 -110761.9240 7216.3947 0.0000 0.0000 0.0000 -95467.2080 0.0000 -95467.2080 -95467.2080 0.0000 -5430.8212 -5318.6780 308102.3660 -5430.8212 -5318.6780 BRACKET: 5.49104e-06 0.00494375 85.2846 85.3281 1813.33 ENERGY: 416 3151.4992 3092.4969 1794.6912 39.6339 -110761.9240 7216.3948 0.0000 0.0000 0.0000 -95467.2080 0.0000 -95467.2080 -95467.2080 0.0000 -5430.8211 -5318.6780 308102.3660 -5430.8211 -5318.6780 BRACKET: 5.49092e-06 0.00494375 85.3241 85.3281 1813.33 ENERGY: 417 3151.4992 3092.4969 1794.6912 39.6339 -110761.9240 7216.3948 0.0000 0.0000 0.0000 -95467.2081 0.0000 -95467.2081 -95467.2081 0.0000 -5430.8211 -5318.6780 308102.3660 -5430.8211 -5318.6780 BRACKET: 1.39386e-11 6.97954e-06 85.3241 85.3278 85.3281 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 27.2252 ENERGY: 418 3107.3002 3109.4436 1794.3804 39.7370 -110845.8255 7240.6685 0.0000 0.0000 0.0000 -95554.2957 0.0000 -95554.2957 -95554.2957 0.0000 -5315.2210 -5304.8132 308102.3660 -5315.2210 -5304.8132 ENERGY: 419 3092.5169 3135.4414 1794.4074 40.2448 -110930.6709 7271.4426 0.0000 0.0000 0.0000 -95596.6177 0.0000 -95596.6177 -95596.6177 0.0000 -5236.2591 -5286.6765 308102.3660 -5236.2591 -5286.6765 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 3151.2953 3214.5506 1795.4750 42.4786 -111103.1336 7353.1911 0.0000 0.0000 0.0000 -95546.1431 0.0000 -95546.1431 -95546.1431 0.0000 -5187.5205 -5236.7092 308102.3660 -5187.5205 -5236.7092 BRACKET: 0.00120639 50.4746 -160926 -49503.4 175838 ENERGY: 421 3095.3314 3149.7772 1794.5267 40.5976 -110968.3773 7287.1205 0.0000 0.0000 0.0000 -95601.0239 0.0000 -95601.0239 -95601.0239 0.0000 -5213.0259 -5277.2596 308102.3660 -5213.0259 -5277.2596 BRACKET: 0.000804259 54.8808 -49503.4 -198.341 175838 ENERGY: 422 3097.6951 3155.2661 1794.5846 40.7412 -110981.7537 7292.9766 0.0000 0.0000 0.0000 -95600.4902 0.0000 -95600.4902 -95600.4902 0.0000 -5206.5089 -5273.7217 308102.3660 -5206.5089 -5273.7217 BRACKET: 0.000240017 4.40621 -49503.4 -198.341 17272.9 ENERGY: 423 3095.5356 3150.3162 1794.5321 40.6115 -110969.7156 7287.6987 0.0000 0.0000 0.0000 -95601.0216 0.0000 -95601.0216 -95601.0216 0.0000 -5212.3370 -5276.9135 308102.3660 -5212.3370 -5276.9135 BRACKET: 0.000183593 4.40621 -49503.4 -198.341 1547.8 ENERGY: 424 3095.3659 3149.8695 1794.5276 40.6000 -110968.6077 7287.2196 0.0000 0.0000 0.0000 -95601.0251 0.0000 -95601.0251 -95601.0251 0.0000 -5212.9084 -5277.2015 308102.3660 -5212.9084 -5277.2015 BRACKET: 6.26936e-06 0.00357553 -198.341 101.298 1547.8 ENERGY: 425 3095.3625 3149.8603 1794.5275 40.5997 -110968.5842 7287.2097 0.0000 0.0000 0.0000 -95601.0246 0.0000 -95601.0246 -95601.0246 0.0000 -5212.9194 -5277.2066 308102.3660 -5212.9194 -5277.2066 BRACKET: 5.30109e-06 0.00357553 71.3252 101.298 1547.8 ENERGY: 426 3095.3656 3149.8686 1794.5276 40.5999 -110968.6054 7287.2186 0.0000 0.0000 0.0000 -95601.0251 0.0000 -95601.0251 -95601.0251 0.0000 -5212.9096 -5277.2021 308102.3660 -5212.9096 -5277.2021 BRACKET: 1.07585e-07 0.000577267 71.3252 98.2995 101.298 ENERGY: 427 3095.3653 3149.8678 1794.5276 40.5999 -110968.6034 7287.2177 0.0000 0.0000 0.0000 -95601.0251 0.0000 -95601.0251 -95601.0251 0.0000 -5212.9106 -5277.2027 308102.3660 -5212.9106 -5277.2027 BRACKET: 2.04411e-08 7.56123e-06 95.6028 98.2995 101.298 ENERGY: 428 3095.3655 3149.8685 1794.5276 40.5999 -110968.6052 7287.2185 0.0000 0.0000 0.0000 -95601.0251 0.0000 -95601.0251 -95601.0251 0.0000 -5212.9097 -5277.2022 308102.3660 -5212.9097 -5277.2022 BRACKET: 1.17267e-08 3.0152e-06 98.0304 98.2995 101.298 ENERGY: 429 3095.3656 3149.8686 1794.5276 40.5999 -110968.6054 7287.2186 0.0000 0.0000 0.0000 -95601.0251 0.0000 -95601.0251 -95601.0251 0.0000 -5212.9096 -5277.2022 308102.3660 -5212.9096 -5277.2022 BRACKET: 9.68262e-10 1.59597e-06 98.0304 98.2512 98.2995 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 3095.3656 3149.8686 1794.5276 40.5999 -110968.6054 7287.2186 0.0000 0.0000 0.0000 -95601.0251 0.0000 -95601.0251 -95601.0251 0.0000 -5212.9096 -5277.2022 308102.3660 -5212.9096 -5277.2022 BRACKET: 2.52834e-10 8.7127e-06 98.23 98.2512 98.2995 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 27.2807 ENERGY: 431 3107.6180 3189.3670 1794.1226 40.2048 -111130.4704 7312.8526 0.0000 0.0000 0.0000 -95686.3054 0.0000 -95686.3054 -95686.3054 0.0000 -5294.1804 -5260.2044 308102.3660 -5294.1804 -5260.2044 ENERGY: 432 3148.3800 3238.2499 1794.0815 40.2716 -111293.5261 7345.0554 0.0000 0.0000 0.0000 -95727.4877 0.0000 -95727.4877 -95727.4877 0.0000 -5411.4470 -5238.9378 308102.3660 -5411.4470 -5238.9378 ENERGY: 433 3317.2068 3364.1801 1795.0911 41.7723 -111623.1603 7429.9681 0.0000 0.0000 0.0000 -95674.9419 0.0000 -95674.9419 -95674.9419 0.0000 -5753.3322 -5182.6472 308102.3660 -5753.3322 -5182.6472 BRACKET: 0.00117856 52.5458 -161150 -48232.3 183591 ENERGY: 434 3174.0250 3261.5222 1794.1724 40.4358 -111362.1951 7360.5468 0.0000 0.0000 0.0000 -95731.4930 0.0000 -95731.4930 -95731.4930 0.0000 -5471.2345 -5228.6913 308102.3660 -5471.2345 -5228.6913 BRACKET: 0.000785705 56.5511 -48232.3 -412.365 183591 ENERGY: 435 3185.0272 3270.7313 1794.2233 40.5185 -111388.1622 7366.7034 0.0000 0.0000 0.0000 -95730.9584 0.0000 -95730.9584 -95730.9584 0.0000 -5495.4307 -5224.6214 308102.3660 -5495.4307 -5224.6214 BRACKET: 0.00022672 4.00529 -48232.3 -412.365 17722 ENERGY: 436 3175.0924 3262.4325 1794.1771 40.4435 -111364.7896 7361.1547 0.0000 0.0000 0.0000 -95731.4893 0.0000 -95731.4893 -95731.4893 0.0000 -5473.6126 -5228.2880 308102.3660 -5473.6126 -5228.2880 BRACKET: 0.000170821 4.00529 -48232.3 -412.365 1398.85 ENERGY: 437 3174.2420 3261.7076 1794.1734 40.4374 -111362.7235 7360.6706 0.0000 0.0000 0.0000 -95731.4926 0.0000 -95731.4926 -95731.4926 0.0000 -5471.7177 -5228.6082 308102.3660 -5471.7177 -5228.6082 BRACKET: 0.000165876 4.00529 -48232.3 -412.365 -43.1261 ENERGY: 438 3174.0844 3261.5730 1794.1727 40.4362 -111362.3403 7360.5807 0.0000 0.0000 0.0000 -95731.4933 0.0000 -95731.4933 -95731.4933 0.0000 -5471.3674 -5228.6689 308102.3660 -5471.3674 -5228.6689 BRACKET: 1.26632e-06 0.00064784 -412.365 -311.132 -43.1261 ENERGY: 439 3174.1086 3261.5936 1794.1728 40.4364 -111362.3987 7360.5945 0.0000 0.0000 0.0000 -95731.4929 0.0000 -95731.4929 -95731.4929 0.0000 -5471.4207 -5228.6593 308102.3660 -5471.4207 -5228.6593 BRACKET: 4.87932e-07 0.000322657 -412.365 -311.132 -270.086 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 3174.0869 3261.5751 1794.1727 40.4362 -111362.3461 7360.5821 0.0000 0.0000 0.0000 -95731.4932 0.0000 -95731.4932 -95731.4932 0.0000 -5471.3728 -5228.6680 308102.3660 -5471.3728 -5228.6680 BRACKET: 3.61271e-07 0.000217754 -412.365 -311.132 -307.027 ENERGY: 441 3174.0847 3261.5732 1794.1727 40.4362 -111362.3409 7360.5808 0.0000 0.0000 0.0000 -95731.4932 0.0000 -95731.4932 -95731.4932 0.0000 -5471.3679 -5228.6688 308102.3660 -5471.3679 -5228.6688 BRACKET: 3.48604e-07 0.000217754 -412.365 -311.132 -310.721 ENERGY: 442 3174.0845 3261.5730 1794.1727 40.4362 -111362.3403 7360.5807 0.0000 0.0000 0.0000 -95731.4932 0.0000 -95731.4932 -95731.4932 0.0000 -5471.3674 -5228.6689 308102.3660 -5471.3674 -5228.6689 BRACKET: 3.47338e-07 0.000217754 -412.365 -311.132 -311.09 ENERGY: 443 3174.0845 3261.5730 1794.1727 40.4362 -111362.3403 7360.5807 0.0000 0.0000 0.0000 -95731.4932 0.0000 -95731.4932 -95731.4932 0.0000 -5471.3674 -5228.6689 308102.3660 -5471.3674 -5228.6689 BRACKET: 3.47211e-07 0.000217754 -412.365 -311.132 -311.125 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 27.3508 ENERGY: 444 3176.8753 3288.8806 1793.5047 39.6488 -111500.6669 7386.0265 0.0000 0.0000 0.0000 -95815.7309 0.0000 -95815.7309 -95815.7309 0.0000 -5500.2681 -5229.9986 308102.3660 -5500.2681 -5229.9986 ENERGY: 445 3208.0101 3324.2023 1793.2191 39.3250 -111640.0319 7418.0468 0.0000 0.0000 0.0000 -95857.2287 0.0000 -95857.2287 -95857.2287 0.0000 -5564.8392 -5226.8122 308102.3660 -5564.8392 -5226.8122 ENERGY: 446 3356.6213 3419.0391 1793.7977 40.0681 -111921.8367 7502.6214 0.0000 0.0000 0.0000 -95809.6892 0.0000 -95809.6892 -95809.6892 0.0000 -5800.2132 -5205.8323 308102.3660 -5800.2132 -5205.8323 BRACKET: 0.0011569 47.5395 -163190 -51776.1 176532 ENERGY: 447 3231.7181 3343.0012 1793.2160 39.3313 -111703.9993 7434.9026 0.0000 0.0000 0.0000 -95861.8302 0.0000 -95861.8302 -95861.8302 0.0000 -5606.1180 -5223.7807 308102.3660 -5606.1180 -5223.7807 BRACKET: 0.000771267 52.141 -51776.1 -400.311 176532 ENERGY: 448 3241.0893 3349.7372 1793.2331 39.3552 -111725.6720 7440.9242 0.0000 0.0000 0.0000 -95861.3330 0.0000 -95861.3330 -95861.3330 0.0000 -5621.7405 -5222.5232 308102.3660 -5621.7405 -5222.5232 BRACKET: 0.000235572 4.60147 -51776.1 -400.311 17056.1 ENERGY: 449 3232.6243 3343.6661 1793.2173 39.3332 -111706.1647 7435.4974 0.0000 0.0000 0.0000 -95861.8264 0.0000 -95861.8264 -95861.8264 0.0000 -5607.6409 -5223.6588 308102.3660 -5607.6409 -5223.6588 BRACKET: 0.000182002 4.60147 -51776.1 -400.311 1343.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 3231.8938 3343.1304 1793.2163 39.3316 -111704.4211 7435.0182 0.0000 0.0000 0.0000 -95861.8308 0.0000 -95861.8308 -95861.8308 0.0000 -5606.4145 -5223.7580 308102.3660 -5606.4145 -5223.7580 BRACKET: 5.95217e-06 0.00442103 -400.311 -61.1898 1343.29 ENERGY: 451 3231.9667 3343.1839 1793.2164 39.3318 -111704.5957 7435.0661 0.0000 0.0000 0.0000 -95861.8310 0.0000 -95861.8310 -95861.8310 0.0000 -5606.5373 -5223.7485 308102.3660 -5606.5373 -5223.7485 BRACKET: 4.79441e-06 0.00453861 -61.1898 79.2581 1343.29 ENERGY: 452 3231.9578 3343.1774 1793.2164 39.3318 -111704.5741 7435.0602 0.0000 0.0000 0.0000 -95861.8306 0.0000 -95861.8306 -95861.8306 0.0000 -5606.5217 -5223.7492 308102.3660 -5606.5217 -5223.7492 BRACKET: 4.37352e-06 0.00453861 62.1088 79.2581 1343.29 ENERGY: 453 3231.9658 3343.1832 1793.2164 39.3318 -111704.5936 7435.0655 0.0000 0.0000 0.0000 -95861.8310 0.0000 -95861.8310 -95861.8310 0.0000 -5606.5358 -5223.7486 308102.3660 -5606.5358 -5223.7486 BRACKET: 5.85504e-08 0.000344487 62.1088 77.5439 79.2581 ENERGY: 454 3231.9650 3343.1827 1793.2164 39.3318 -111704.5916 7435.0650 0.0000 0.0000 0.0000 -95861.8309 0.0000 -95861.8309 -95861.8309 0.0000 -5606.5344 -5223.7487 308102.3660 -5606.5344 -5223.7487 BRACKET: 1.11246e-08 5.90576e-05 75.9985 77.5439 79.2581 ENERGY: 455 3231.9657 3343.1832 1793.2164 39.3318 -111704.5934 7435.0654 0.0000 0.0000 0.0000 -95861.8309 0.0000 -95861.8309 -95861.8309 0.0000 -5606.5356 -5223.7486 308102.3660 -5606.5356 -5223.7486 BRACKET: 6.382e-09 2.03668e-05 77.3875 77.5439 79.2581 ENERGY: 456 3231.9658 3343.1832 1793.2164 39.3318 -111704.5936 7435.0655 0.0000 0.0000 0.0000 -95861.8310 0.0000 -95861.8310 -95861.8310 0.0000 -5606.5358 -5223.7486 308102.3660 -5606.5358 -5223.7486 BRACKET: 5.90774e-09 1.12495e-05 77.5284 77.5439 79.2581 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 26.4084 ENERGY: 457 3177.9778 3338.9887 1792.9462 38.5499 -111747.7582 7456.8065 0.0000 0.0000 0.0000 -95942.4891 0.0000 -95942.4891 -95942.4891 0.0000 -5421.5493 -5220.4677 308102.3660 -5421.5493 -5220.4677 ENERGY: 458 3151.7745 3342.8423 1793.0350 38.2199 -111791.7064 7484.7481 0.0000 0.0000 0.0000 -95981.0866 0.0000 -95981.0866 -95981.0866 0.0000 -5271.3844 -5212.9663 308102.3660 -5271.3844 -5212.9663 ENERGY: 459 3182.2321 3374.7272 1794.2958 38.9017 -111881.9816 7559.8721 0.0000 0.0000 0.0000 -95931.9528 0.0000 -95931.9528 -95931.9528 0.0000 -5074.8779 -5184.6000 308102.3660 -5074.8779 -5184.6000 BRACKET: 0.00115558 49.1338 -154762 -45684.5 173776 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 3149.0114 3346.8322 1793.1786 38.2150 -111810.2748 7498.2795 0.0000 0.0000 0.0000 -95984.7581 0.0000 -95984.7581 -95984.7581 0.0000 -5218.9476 -5208.5216 308102.3660 -5218.9476 -5208.5216 BRACKET: 0.000770389 52.8053 -45684.5 -111.501 173776 ENERGY: 461 3149.2203 3348.7122 1793.2496 38.2335 -111817.3558 7503.7028 0.0000 0.0000 0.0000 -95984.2375 0.0000 -95984.2375 -95984.2375 0.0000 -5200.6447 -5206.6386 308102.3660 -5200.6447 -5206.6386 BRACKET: 0.000221725 3.67146 -45684.5 -111.501 17190.3 ENERGY: 462 3149.0012 3347.0111 1793.1853 38.2163 -111810.9820 7498.8146 0.0000 0.0000 0.0000 -95984.7535 0.0000 -95984.7535 -95984.7535 0.0000 -5217.0782 -5208.3383 308102.3660 -5217.0782 -5208.3383 BRACKET: 0.000166858 3.67146 -45684.5 -111.501 1618.19 ENERGY: 463 3149.0100 3346.8500 1793.1793 38.2151 -111810.3448 7498.3330 0.0000 0.0000 0.0000 -95984.7574 0.0000 -95984.7574 -95984.7574 0.0000 -5218.7591 -5208.5021 308102.3660 -5218.7591 -5208.5021 BRACKET: 0.000161372 3.67146 -45684.5 -111.501 61.4722 ENERGY: 464 3149.0112 3346.8339 1793.1787 38.2150 -111810.2818 7498.2849 0.0000 0.0000 0.0000 -95984.7580 0.0000 -95984.7580 -95984.7580 0.0000 -5218.9287 -5208.5195 308102.3660 -5218.9287 -5208.5195 BRACKET: 0.000160823 3.67146 -45684.5 -111.501 -94.1921 ENERGY: 465 3149.0114 3346.8323 1793.1787 38.2150 -111810.2755 7498.2801 0.0000 0.0000 0.0000 -95984.7581 0.0000 -95984.7581 -95984.7581 0.0000 -5218.9457 -5208.5214 308102.3660 -5218.9457 -5208.5214 BRACKET: 6.09627e-08 8.49672e-05 -111.501 -109.773 -94.1921 ENERGY: 466 3149.0114 3346.8325 1793.1787 38.2150 -111810.2761 7498.2806 0.0000 0.0000 0.0000 -95984.7581 0.0000 -95984.7581 -95984.7581 0.0000 -5218.9440 -5208.5212 308102.3660 -5218.9440 -5208.5212 BRACKET: 1.15829e-08 4.91436e-05 -111.501 -109.773 -108.217 ENERGY: 467 3149.0114 3346.8324 1793.1787 38.2150 -111810.2756 7498.2801 0.0000 0.0000 0.0000 -95984.7581 0.0000 -95984.7581 -95984.7581 0.0000 -5218.9455 -5208.5214 308102.3660 -5218.9455 -5208.5214 BRACKET: 6.64493e-09 2.52525e-05 -111.501 -109.773 -109.617 ENERGY: 468 3149.0114 3346.8323 1793.1787 38.2150 -111810.2756 7498.2801 0.0000 0.0000 0.0000 -95984.7581 0.0000 -95984.7581 -95984.7581 0.0000 -5218.9457 -5208.5214 308102.3660 -5218.9457 -5208.5214 BRACKET: 5.48664e-10 2.40387e-05 -109.773 -109.758 -109.617 ENERGY: 469 3149.0114 3346.8323 1793.1787 38.2150 -111810.2756 7498.2801 0.0000 0.0000 0.0000 -95984.7581 0.0000 -95984.7581 -95984.7581 0.0000 -5218.9457 -5208.5214 308102.3660 -5218.9457 -5208.5214 BRACKET: 1.04246e-10 2.03778e-06 -109.773 -109.758 -109.744 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 25.5924 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 3091.4341 3326.1797 1793.3549 37.8968 -111827.0159 7515.1177 0.0000 0.0000 0.0000 -96063.0327 0.0000 -96063.0327 -96063.0327 0.0000 -5018.7624 -5179.4977 308102.3660 -5018.7624 -5179.4977 ENERGY: 471 3059.7458 3313.5749 1793.8483 37.9982 -111844.5339 7537.9567 0.0000 0.0000 0.0000 -96101.4100 0.0000 -96101.4100 -96101.4100 0.0000 -4852.3027 -5146.4041 308102.3660 -4852.3027 -5146.4041 ENERGY: 472 3073.4868 3312.4665 1795.7853 39.4395 -111881.8781 7602.2392 0.0000 0.0000 0.0000 -96058.4607 0.0000 -96058.4607 -96058.4607 0.0000 -4619.8561 -5067.2616 308102.3660 -4619.8561 -5067.2616 BRACKET: 0.00115208 42.9492 -151794 -48041.3 160356 ENERGY: 473 3053.7926 3310.4652 1794.1833 38.1853 -111852.8917 7550.5777 0.0000 0.0000 0.0000 -96105.6875 0.0000 -96105.6875 -96105.6875 0.0000 -4786.7297 -5129.6919 308102.3660 -4786.7297 -5129.6919 BRACKET: 0.000768053 47.2268 -48041.3 -83.7571 160356 ENERGY: 474 3053.0273 3309.8107 1794.3099 38.2671 -111855.7081 7555.0716 0.0000 0.0000 0.0000 -96105.2215 0.0000 -96105.2215 -96105.2215 0.0000 -4766.4903 -5123.9229 308102.3660 -4766.4903 -5123.9229 BRACKET: 0.000236521 4.27756 -48041.3 -83.7571 15891.1 ENERGY: 475 3053.6887 3310.3912 1794.1957 38.1931 -111853.1706 7551.0204 0.0000 0.0000 0.0000 -96105.6815 0.0000 -96105.6815 -96105.6815 0.0000 -4784.6671 -5129.1167 308102.3660 -4784.6671 -5129.1167 BRACKET: 0.000183368 4.27756 -48041.3 -83.7571 1513.31 ENERGY: 476 3053.7819 3310.4577 1794.1846 38.1861 -111852.9187 7550.6219 0.0000 0.0000 0.0000 -96105.6865 0.0000 -96105.6865 -96105.6865 0.0000 -4786.5218 -5129.6332 308102.3660 -4786.5218 -5129.6332 BRACKET: 0.000178053 4.27756 -48041.3 -83.7571 75.9444 ENERGY: 477 3053.7915 3310.4644 1794.1835 38.1854 -111852.8942 7550.5821 0.0000 0.0000 0.0000 -96105.6873 0.0000 -96105.6873 -96105.6873 0.0000 -4786.7086 -5129.6857 308102.3660 -4786.7086 -5129.6857 BRACKET: 0.000177521 4.27756 -48041.3 -83.7571 -67.783 ENERGY: 478 3053.7925 3310.4651 1794.1834 38.1853 -111852.8920 7550.5781 0.0000 0.0000 0.0000 -96105.6876 0.0000 -96105.6876 -96105.6876 0.0000 -4786.7276 -5129.6913 308102.3660 -4786.7276 -5129.6913 BRACKET: 5.90591e-08 0.000301466 -83.7571 -82.1597 -67.783 ENERGY: 479 3053.7924 3310.4651 1794.1834 38.1853 -111852.8922 7550.5785 0.0000 0.0000 0.0000 -96105.6875 0.0000 -96105.6875 -96105.6875 0.0000 -4786.7258 -5129.6908 308102.3660 -4786.7258 -5129.6908 BRACKET: 1.12212e-08 7.90559e-06 -83.7571 -82.1597 -80.7232 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 3053.7925 3310.4651 1794.1834 38.1853 -111852.8920 7550.5781 0.0000 0.0000 0.0000 -96105.6875 0.0000 -96105.6875 -96105.6875 0.0000 -4786.7274 -5129.6913 308102.3660 -4786.7274 -5129.6913 BRACKET: 6.43744e-09 7.90559e-06 -83.7571 -82.1597 -82.0148 ENERGY: 481 3053.7925 3310.4651 1794.1834 38.1853 -111852.8920 7550.5781 0.0000 0.0000 0.0000 -96105.6876 0.0000 -96105.6876 -96105.6876 0.0000 -4786.7276 -5129.6913 308102.3660 -4786.7276 -5129.6913 BRACKET: 5.31532e-10 1.42259e-05 -82.1597 -82.1453 -82.0148 ENERGY: 482 3053.7925 3310.4651 1794.1834 38.1853 -111852.8920 7550.5781 0.0000 0.0000 0.0000 -96105.6876 0.0000 -96105.6876 -96105.6876 0.0000 -4786.7276 -5129.6913 308102.3660 -4786.7276 -5129.6913 BRACKET: 4.78378e-10 1.97776e-05 -82.1453 -82.1332 -82.0148 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 26.164 ENERGY: 483 3062.2053 3291.2283 1794.1553 38.6335 -111937.9184 7567.4483 0.0000 0.0000 0.0000 -96184.2478 0.0000 -96184.2478 -96184.2478 0.0000 -4864.7465 -5137.0443 308102.3660 -4864.7465 -5137.0443 ENERGY: 484 3095.1693 3279.7510 1794.4399 39.5038 -112023.9005 7590.5835 0.0000 0.0000 0.0000 -96224.4530 0.0000 -96224.4530 -96224.4530 0.0000 -4976.6497 -5139.8798 308102.3660 -4976.6497 -5139.8798 ENERGY: 485 3236.1484 3280.1546 1795.9431 42.5226 -112198.7918 7656.3349 0.0000 0.0000 0.0000 -96187.6881 0.0000 -96187.6881 -96187.6881 0.0000 -5301.7372 -5131.3988 308102.3660 -5301.7372 -5131.3988 BRACKET: 0.00111906 40.2052 -159344 -56014.6 156044 ENERGY: 486 3122.8073 3276.8130 1794.7183 40.1398 -112070.0295 7605.4995 0.0000 0.0000 0.0000 -96230.0515 0.0000 -96230.0515 -96230.0515 0.0000 -5049.9551 -5139.4980 308102.3660 -5049.9551 -5139.4980 BRACKET: 0.000746038 42.3634 -56014.6 -427.648 156044 ENERGY: 487 3131.6806 3276.3901 1794.8107 40.3366 -112082.8106 7609.9395 0.0000 0.0000 0.0000 -96229.6531 0.0000 -96229.6531 -96229.6531 0.0000 -5071.8695 -5139.1612 308102.3660 -5071.8695 -5139.1612 BRACKET: 0.000253198 5.59848 -56014.6 -427.648 15003.7 ENERGY: 488 3123.6703 3276.7631 1794.7273 40.1591 -112071.3064 7605.9371 0.0000 0.0000 0.0000 -96230.0495 0.0000 -96230.0495 -96230.0495 0.0000 -5052.1135 -5139.4687 308102.3660 -5052.1135 -5139.4687 BRACKET: 0.000203914 5.59848 -56014.6 -427.648 1113.59 ENERGY: 489 3123.0379 3276.7994 1794.7207 40.1450 -112070.3713 7605.6165 0.0000 0.0000 0.0000 -96230.0517 0.0000 -96230.0517 -96230.0517 0.0000 -5050.5322 -5139.4901 308102.3660 -5050.5322 -5139.4901 BRACKET: 5.476e-06 0.00224013 -427.648 -14.9814 1113.59 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 25.5142 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 3170.6579 3255.0399 1794.1277 40.5870 -112189.2210 7623.7231 0.0000 0.0000 0.0000 -96305.0855 0.0000 -96305.0855 -96305.0855 0.0000 -5278.1202 -5177.3795 308102.3660 -5278.1202 -5177.3795 ENERGY: 491 3244.9068 3240.7072 1793.8261 41.3782 -112309.0221 7648.0609 0.0000 0.0000 0.0000 -96340.1430 0.0000 -96340.1430 -96340.1430 0.0000 -5539.1211 -5210.8820 308102.3660 -5539.1211 -5210.8820 ENERGY: 492 3475.4870 3234.3518 1794.0978 44.0203 -112551.4653 7716.2057 0.0000 0.0000 0.0000 -96287.3026 0.0000 -96287.3026 -96287.3026 0.0000 -6160.7325 -5263.8054 308102.3660 -6160.7325 -5263.8054 BRACKET: 0.00111508 52.8403 -148352 -39954.1 183931 ENERGY: 493 3278.2312 3237.3675 1793.7890 41.7489 -112352.3529 7658.3780 0.0000 0.0000 0.0000 -96342.8384 0.0000 -96342.8384 -96342.8384 0.0000 -5641.1604 -5221.7991 308102.3660 -5641.1604 -5221.7991 BRACKET: 0.000743386 55.5358 -39954.1 -446.569 183931 ENERGY: 494 3294.5938 3236.1646 1793.7845 41.9330 -112372.1527 7663.3588 0.0000 0.0000 0.0000 -96342.3179 0.0000 -96342.3179 -96342.3179 0.0000 -5689.1100 -5226.5863 308102.3660 -5689.1100 -5226.5863 BRACKET: 0.000194712 2.69547 -39954.1 -446.569 17661.7 ENERGY: 495 3279.8343 3237.2382 1793.7882 41.7669 -112354.3317 7658.8682 0.0000 0.0000 0.0000 -96342.8361 0.0000 -96342.8361 -96342.8361 0.0000 -5645.9153 -5222.2837 308102.3660 -5645.9153 -5222.2837 BRACKET: 0.000139845 2.69547 -39954.1 -446.569 1361.35 ENERGY: 496 3278.6589 3237.3327 1793.7887 41.7537 -112352.8818 7658.5088 0.0000 0.0000 0.0000 -96342.8389 0.0000 -96342.8389 -96342.8389 0.0000 -5642.4303 -5221.9288 308102.3660 -5642.4303 -5221.9288 BRACKET: 6.09638e-06 0.00284926 -446.569 36.5198 1361.35 ENERGY: 497 3278.6161 3237.3362 1793.7888 41.7532 -112352.8287 7658.4957 0.0000 0.0000 0.0000 -96342.8387 0.0000 -96342.8387 -96342.8387 0.0000 -5642.3030 -5221.9155 308102.3660 -5642.3030 -5221.9155 BRACKET: 4.63006e-06 0.00284926 -11.7857 36.5198 1361.35 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 23.9026 ENERGY: 498 3279.0353 3204.7431 1792.8342 41.4652 -112405.2263 7672.4297 0.0000 0.0000 0.0000 -96414.7187 0.0000 -96414.7187 -96414.7187 0.0000 -5657.2862 -5215.7735 308102.3660 -5657.2862 -5215.7735 ENERGY: 499 3302.5609 3179.8804 1792.1632 41.6303 -112458.3973 7692.1398 0.0000 0.0000 0.0000 -96450.0227 0.0000 -96450.0227 -96450.0227 0.0000 -5703.5749 -5205.6424 308102.3660 -5703.5749 -5205.6424 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 3419.1544 3153.3910 1791.6796 43.3222 -112567.0989 7749.4907 0.0000 0.0000 0.0000 -96410.0609 0.0000 -96410.0609 -96410.0609 0.0000 -5889.4287 -5172.6675 308102.3660 -5889.4287 -5172.6675 BRACKET: 0.00113143 39.9618 -142135 -45026 151781 ENERGY: 501 3321.1145 3171.0517 1791.9505 41.8583 -112483.0848 7703.1705 0.0000 0.0000 0.0000 -96453.9393 0.0000 -96453.9393 -96453.9393 0.0000 -5735.2789 -5199.5878 308102.3660 -5735.2789 -5199.5878 BRACKET: 0.000754287 43.8783 -45026 -205.947 151781 ENERGY: 502 3328.4304 3168.4571 1791.8927 41.9561 -112491.4035 7707.1519 0.0000 0.0000 0.0000 -96453.5153 0.0000 -96453.5153 -96453.5153 0.0000 -5747.3854 -5197.3638 308102.3660 -5747.3854 -5197.3638 BRACKET: 0.00023137 3.91656 -45026 -205.947 14865 ENERGY: 503 3321.8214 3170.7840 1791.9444 41.8676 -112483.9188 7703.5622 0.0000 0.0000 0.0000 -96453.9392 0.0000 -96453.9392 -96453.9392 0.0000 -5736.4610 -5199.3745 308102.3660 -5736.4610 -5199.3745 BRACKET: 0.000179079 3.91656 -45026 -205.947 1300.11 ENERGY: 504 3321.4535 3170.9228 1791.9476 41.8627 -112483.4844 7703.3586 0.0000 0.0000 0.0000 -96453.9392 0.0000 -96453.9392 -96453.9392 0.0000 -5735.8442 -5199.4837 308102.3660 -5735.8442 -5199.4837 BRACKET: 0.00017606 3.91656 -45026 -205.947 517.768 ENERGY: 505 3321.2657 3170.9941 1791.9492 41.8603 -112483.2635 7703.2544 0.0000 0.0000 0.0000 -96453.9398 0.0000 -96453.9398 -96453.9398 0.0000 -5735.5316 -5199.5418 308102.3660 -5735.5316 -5199.5418 BRACKET: 2.79204e-06 0.000599058 -205.947 117.2 517.768 ENERGY: 506 3321.2494 3171.0003 1791.9493 41.8600 -112483.2442 7703.2454 0.0000 0.0000 0.0000 -96453.9398 0.0000 -96453.9398 -96453.9398 0.0000 -5735.5042 -5199.5467 308102.3660 -5735.5042 -5199.5467 BRACKET: 1.6801e-06 0.000599058 82.2877 117.2 517.768 ENERGY: 507 3321.2637 3170.9949 1791.9492 41.8602 -112483.2611 7703.2533 0.0000 0.0000 0.0000 -96453.9398 0.0000 -96453.9398 -96453.9398 0.0000 -5735.5282 -5199.5425 308102.3660 -5735.5282 -5199.5425 BRACKET: 1.34664e-07 7.79947e-05 82.2877 112.832 117.2 ENERGY: 508 3321.2623 3170.9954 1791.9492 41.8602 -112483.2594 7703.2525 0.0000 0.0000 0.0000 -96453.9398 0.0000 -96453.9398 -96453.9398 0.0000 -5735.5258 -5199.5428 308102.3660 -5735.5258 -5199.5428 BRACKET: 2.86286e-08 5.39438e-05 109.776 112.832 117.2 ENERGY: 509 3321.2635 3170.9949 1791.9492 41.8602 -112483.2609 7703.2532 0.0000 0.0000 0.0000 -96453.9398 0.0000 -96453.9398 -96453.9398 0.0000 -5735.5279 -5199.5424 308102.3660 -5735.5279 -5199.5424 BRACKET: 1.8025e-08 4.42998e-05 112.525 112.832 117.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 3321.2637 3170.9949 1791.9492 41.8602 -112483.2611 7703.2533 0.0000 0.0000 0.0000 -96453.9398 0.0000 -96453.9398 -96453.9398 0.0000 -5735.5282 -5199.5425 308102.3660 -5735.5282 -5199.5425 BRACKET: 1.17818e-09 5.89715e-05 112.525 112.801 112.832 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 24.1967 ENERGY: 511 3265.7095 3142.4402 1791.0454 41.2880 -112478.6082 7714.1016 0.0000 0.0000 0.0000 -96524.0235 0.0000 -96524.0235 -96524.0235 0.0000 -5565.3787 -5177.7887 308102.3660 -5565.3787 -5177.7887 ENERGY: 512 3234.4242 3121.6417 1790.4212 41.0733 -112474.6770 7730.7595 0.0000 0.0000 0.0000 -96556.3571 0.0000 -96556.3571 -96556.3571 0.0000 -5426.8283 -5151.9387 308102.3660 -5426.8283 -5151.9387 ENERGY: 513 3244.0641 3103.3245 1790.0165 41.7223 -112469.0317 7781.9878 0.0000 0.0000 0.0000 -96507.9164 0.0000 -96507.9164 -96507.9164 0.0000 -5244.0741 -5087.4897 308102.3660 -5244.0741 -5087.4897 BRACKET: 0.00110361 48.4406 -139120 -36703.7 168793 ENERGY: 514 3229.0834 3116.0821 1790.2660 41.0836 -112473.4493 7738.1555 0.0000 0.0000 0.0000 -96558.7787 0.0000 -96558.7787 -96558.7787 0.0000 -5384.8882 -5141.6633 308102.3660 -5384.8882 -5141.6633 BRACKET: 0.000735743 50.8622 -36703.7 -56.8691 168793 ENERGY: 515 3227.6640 3113.8642 1790.2068 41.1038 -112472.9139 7741.8041 0.0000 0.0000 0.0000 -96558.2710 0.0000 -96558.2710 -96558.2710 0.0000 -5366.9904 -5136.7621 308102.3660 -5366.9904 -5136.7621 BRACKET: 0.000192081 2.42159 -36703.7 -56.8691 16763.9 ENERGY: 516 3228.9123 3115.8509 1790.2597 41.0852 -112473.3958 7738.5131 0.0000 0.0000 0.0000 -96558.7746 0.0000 -96558.7746 -96558.7746 0.0000 -5383.0618 -5141.1798 308102.3660 -5383.0618 -5141.1798 BRACKET: 0.000137715 2.42159 -36703.7 -56.8691 1624.88 ENERGY: 517 3229.0660 3116.0589 1790.2654 41.0838 -112473.4437 7738.1912 0.0000 0.0000 0.0000 -96558.7785 0.0000 -96558.7785 -96558.7785 0.0000 -5384.7048 -5141.6146 308102.3660 -5384.7048 -5141.6146 BRACKET: 0.000132278 2.42159 -36703.7 -56.8691 111.29 ENERGY: 518 3229.0816 3116.0798 1790.2659 41.0837 -112473.4488 7738.1591 0.0000 0.0000 0.0000 -96558.7787 0.0000 -96558.7787 -96558.7787 0.0000 -5384.8699 -5141.6584 308102.3660 -5384.8699 -5141.6584 BRACKET: 6.04069e-07 0.000181447 -56.8691 -40.0507 111.29 ENERGY: 519 3229.0801 3116.0777 1790.2659 41.0837 -112473.4483 7738.1623 0.0000 0.0000 0.0000 -96558.7787 0.0000 -96558.7787 -96558.7787 0.0000 -5384.8534 -5141.6541 308102.3660 -5384.8534 -5141.6541 BRACKET: 5.43662e-07 0.000190778 -40.0507 -24.9156 111.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 3229.0787 3116.0758 1790.2658 41.0837 -112473.4480 7738.1652 0.0000 0.0000 0.0000 -96558.7788 0.0000 -96558.7788 -96558.7788 0.0000 -5384.8388 -5141.6503 308102.3660 -5384.8388 -5141.6503 BRACKET: 4.89296e-07 0.000316988 -24.9156 -11.2945 111.29 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 22.9783 ENERGY: 521 3190.4720 3109.9905 1789.4071 40.0042 -112504.1232 7747.3911 0.0000 0.0000 0.0000 -96626.8583 0.0000 -96626.8583 -96626.8583 0.0000 -5285.8129 -5154.3964 308102.3660 -5285.8129 -5154.3964 ENERGY: 522 3174.3012 3110.6764 1788.8510 39.2853 -112535.5416 7762.0457 0.0000 0.0000 0.0000 -96660.3820 0.0000 -96660.3820 -96660.3820 0.0000 -5216.6860 -5163.2921 308102.3660 -5216.6860 -5163.2921 ENERGY: 523 3209.2828 3132.3482 1788.6482 38.9409 -112600.6340 7808.0487 0.0000 0.0000 0.0000 -96623.3652 0.0000 -96623.3652 -96623.3652 0.0000 -5167.7297 -5169.0771 308102.3660 -5167.7297 -5169.0771 BRACKET: 0.00111446 37.0168 -136734 -43718.2 143900 ENERGY: 524 3174.4231 3113.3172 1788.6950 39.0738 -112550.4812 7770.7834 0.0000 0.0000 0.0000 -96664.1887 0.0000 -96664.1887 -96664.1887 0.0000 -5194.5978 -5166.0943 308102.3660 -5194.5978 -5166.0943 BRACKET: 0.00074297 40.8235 -43718.2 -137.998 143900 ENERGY: 525 3175.5293 3114.5050 1788.6582 39.0218 -112555.4129 7773.9134 0.0000 0.0000 0.0000 -96663.7853 0.0000 -96663.7853 -96663.7853 0.0000 -5188.7656 -5166.8183 308102.3660 -5188.7656 -5166.8183 BRACKET: 0.000230556 3.80669 -43718.2 -137.998 14179 ENERGY: 526 3174.5100 3113.4288 1788.6910 39.0682 -112550.9749 7771.0905 0.0000 0.0000 0.0000 -96664.1863 0.0000 -96664.1863 -96664.1863 0.0000 -5193.9851 -5166.1729 308102.3660 -5193.9851 -5166.1729 BRACKET: 0.000179314 3.80669 -43718.2 -137.998 1293 ENERGY: 527 3174.4336 3113.3309 1788.6945 39.0731 -112550.5421 7770.8212 0.0000 0.0000 0.0000 -96664.1890 0.0000 -96664.1890 -96664.1890 0.0000 -5194.5221 -5166.1042 308102.3660 -5194.5221 -5166.1042 BRACKET: 5.69349e-06 0.00265751 -137.998 38.3142 1293 ENERGY: 528 3174.4325 3113.3295 1788.6945 39.0732 -112550.5361 7770.8174 0.0000 0.0000 0.0000 -96664.1890 0.0000 -96664.1890 -96664.1890 0.0000 -5194.5297 -5166.1033 308102.3660 -5194.5297 -5166.1033 BRACKET: 7.0152e-07 0.000286075 -137.998 20.6785 38.3142 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 22.8345 ENERGY: 529 3189.2509 3132.8532 1787.8049 38.1067 -112659.4089 7780.5318 0.0000 0.0000 0.0000 -96730.8613 0.0000 -96730.8613 -96730.8613 0.0000 -5258.5880 -5181.3775 308102.3660 -5258.5880 -5181.3775 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 3226.0436 3159.1292 1787.2263 37.5586 -112769.0912 7795.5730 0.0000 0.0000 0.0000 -96763.5605 0.0000 -96763.5605 -96763.5605 0.0000 -5352.1835 -5192.9322 308102.3660 -5352.1835 -5192.9322 ENERGY: 531 3366.6643 3232.0346 1787.0018 37.6973 -112990.8611 7842.0702 0.0000 0.0000 0.0000 -96725.3929 0.0000 -96725.3929 -96725.3929 0.0000 -5627.5782 -5204.3133 308102.3660 -5627.5782 -5204.3133 BRACKET: 0.00109805 38.1676 -135877 -42603.6 148009 ENERGY: 532 3249.8114 3173.1517 1787.0674 37.4472 -112818.6753 7804.1002 0.0000 0.0000 0.0000 -96767.0974 0.0000 -96767.0974 -96767.0974 0.0000 -5403.8695 -5196.8778 308102.3660 -5403.8695 -5196.8778 BRACKET: 0.000732036 41.7044 -42603.6 -288.108 148009 ENERGY: 533 3259.0523 3178.3041 1787.0273 37.4280 -112835.8031 7807.2966 0.0000 0.0000 0.0000 -96766.6948 0.0000 -96766.6948 -96766.6948 0.0000 -5423.0594 -5198.0468 308102.3660 -5423.0594 -5198.0468 BRACKET: 0.000221335 3.53687 -42603.6 -288.108 14364.7 ENERGY: 534 3250.7113 3173.6596 1787.0631 37.4448 -112820.3866 7804.4139 0.0000 0.0000 0.0000 -96767.0939 0.0000 -96767.0939 -96767.0939 0.0000 -5405.7557 -5196.9980 308102.3660 -5405.7557 -5196.9980 BRACKET: 0.000170265 3.53687 -42603.6 -288.108 1175.61 ENERGY: 535 3249.9545 3173.2325 1787.0667 37.4468 -112818.9480 7804.1501 0.0000 0.0000 0.0000 -96767.0973 0.0000 -96767.0973 -96767.0973 0.0000 -5404.1696 -5196.8970 308102.3660 -5404.1696 -5196.8970 BRACKET: 0.000165494 3.53687 -42603.6 -288.108 -54.8936 ENERGY: 536 3249.8778 3173.1892 1787.0671 37.4470 -112818.8016 7804.1234 0.0000 0.0000 0.0000 -96767.0971 0.0000 -96767.0971 -96767.0971 0.0000 -5404.0084 -5196.8863 308102.3660 -5404.0084 -5196.8863 BRACKET: 0.00016501 3.53687 -42603.6 -288.108 -179.88 ENERGY: 537 3249.8229 3173.1581 1787.0674 37.4471 -112818.6972 7804.1042 0.0000 0.0000 0.0000 -96767.0974 0.0000 -96767.0974 -96767.0974 0.0000 -5403.8935 -5196.8794 308102.3660 -5403.8935 -5196.8794 BRACKET: 4.1959e-07 0.000283421 -288.108 -269.488 -179.88 ENERGY: 538 3249.8297 3173.1620 1787.0673 37.4471 -112818.7100 7804.1066 0.0000 0.0000 0.0000 -96767.0973 0.0000 -96767.0973 -96767.0973 0.0000 -5403.9076 -5196.8800 308102.3660 -5403.9076 -5196.8800 BRACKET: 1.15322e-07 0.000137355 -288.108 -269.488 -258.358 ENERGY: 539 3249.8235 3173.1585 1787.0674 37.4471 -112818.6985 7804.1045 0.0000 0.0000 0.0000 -96767.0974 0.0000 -96767.0974 -96767.0974 0.0000 -5403.8949 -5196.8794 308102.3660 -5403.8949 -5196.8794 BRACKET: 7.65051e-08 5.30026e-05 -288.108 -269.488 -268.376 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 3249.8229 3173.1582 1787.0674 37.4471 -112818.6973 7804.1043 0.0000 0.0000 0.0000 -96767.0974 0.0000 -96767.0974 -96767.0974 0.0000 -5403.8936 -5196.8794 308102.3660 -5403.8936 -5196.8794 BRACKET: 7.26234e-08 5.30026e-05 -288.108 -269.488 -269.377 ENERGY: 541 3249.8229 3173.1582 1787.0674 37.4471 -112818.6972 7804.1042 0.0000 0.0000 0.0000 -96767.0974 0.0000 -96767.0974 -96767.0974 0.0000 -5403.8935 -5196.8793 308102.3660 -5403.8935 -5196.8793 BRACKET: 7.22352e-08 5.30026e-05 -288.108 -269.488 -269.477 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 22.5946 ENERGY: 542 3265.3226 3202.5447 1786.0010 36.9027 -112936.7607 7813.7113 0.0000 0.0000 0.0000 -96832.2784 0.0000 -96832.2784 -96832.2784 0.0000 -5474.7081 -5199.4167 308102.3660 -5474.7081 -5199.4167 ENERGY: 543 3302.5161 3238.6472 1785.2013 36.6326 -113055.5744 7828.6867 0.0000 0.0000 0.0000 -96863.8905 0.0000 -96863.8905 -96863.8905 0.0000 -5574.4225 -5198.0361 308102.3660 -5574.4225 -5198.0361 ENERGY: 544 3443.0389 3331.1365 1784.4054 36.9114 -113295.4840 7875.1653 0.0000 0.0000 0.0000 -96824.8265 0.0000 -96824.8265 -96824.8265 0.0000 -5860.3102 -5183.1088 308102.3660 -5860.3102 -5183.1088 BRACKET: 0.00108689 39.064 -133716 -40663.4 149529 ENERGY: 545 3325.2302 3256.2425 1784.9397 36.6005 -113106.8954 7836.8005 0.0000 0.0000 0.0000 -96867.0820 0.0000 -96867.0820 -96867.0820 0.0000 -5626.1752 -5196.2236 308102.3660 -5626.1752 -5196.2236 BRACKET: 0.000724596 42.2555 -40663.4 -300.275 149529 ENERGY: 546 3334.5393 3262.9790 1784.8565 36.6014 -113125.6697 7840.0171 0.0000 0.0000 0.0000 -96866.6764 0.0000 -96866.6764 -96866.6764 0.0000 -5646.4003 -5195.3744 308102.3660 -5646.4003 -5195.3744 BRACKET: 0.000212656 3.1915 -40663.4 -300.275 14501.6 ENERGY: 547 3326.1366 3256.9086 1784.9311 36.6003 -113108.7739 7837.1161 0.0000 0.0000 0.0000 -96867.0812 0.0000 -96867.0812 -96867.0812 0.0000 -5628.1687 -5196.1462 308102.3660 -5628.1687 -5196.1462 BRACKET: 0.000161462 3.1915 -40663.4 -300.275 1178.3 ENERGY: 548 3325.5457 3256.4746 1784.9367 36.6004 -113107.5514 7836.9104 0.0000 0.0000 0.0000 -96867.0836 0.0000 -96867.0836 -96867.0836 0.0000 -5626.8711 -5196.1982 308102.3660 -5626.8711 -5196.1982 BRACKET: 5.68823e-06 0.00233875 -300.275 215.307 1178.3 ENERGY: 549 3325.5124 3256.4501 1784.9370 36.6004 -113107.4821 7836.8988 0.0000 0.0000 0.0000 -96867.0833 0.0000 -96867.0833 -96867.0833 0.0000 -5626.7975 -5196.2007 308102.3660 -5626.7975 -5196.2007 BRACKET: 3.91372e-06 0.00233875 160.941 215.307 1178.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 3325.5424 3256.4721 1784.9367 36.6004 -113107.5445 7836.9093 0.0000 0.0000 0.0000 -96867.0836 0.0000 -96867.0836 -96867.0836 0.0000 -5626.8638 -5196.1985 308102.3660 -5626.8638 -5196.1985 BRACKET: 2.09195e-07 0.000252505 160.941 209.871 215.307 ENERGY: 551 3325.5394 3256.4699 1784.9367 36.6004 -113107.5384 7836.9082 0.0000 0.0000 0.0000 -96867.0837 0.0000 -96867.0837 -96867.0837 0.0000 -5626.8574 -5196.1989 308102.3660 -5626.8574 -5196.1989 BRACKET: 1.88276e-07 0.000356596 160.941 204.987 209.871 ENERGY: 552 3325.5367 3256.4680 1784.9367 36.6004 -113107.5328 7836.9073 0.0000 0.0000 0.0000 -96867.0837 0.0000 -96867.0837 -96867.0837 0.0000 -5626.8514 -5196.1991 308102.3660 -5626.8514 -5196.1991 BRACKET: 1.69448e-07 0.000358404 160.941 200.583 204.987 ENERGY: 553 3325.5343 3256.4662 1784.9368 36.6004 -113107.5277 7836.9064 0.0000 0.0000 0.0000 -96867.0836 0.0000 -96867.0836 -96867.0836 0.0000 -5626.8460 -5196.1992 308102.3660 -5626.8460 -5196.1992 BRACKET: 3.21952e-08 5.86524e-05 196.616 200.583 204.987 ENERGY: 554 3325.5364 3256.4678 1784.9367 36.6004 -113107.5323 7836.9072 0.0000 0.0000 0.0000 -96867.0837 0.0000 -96867.0837 -96867.0837 0.0000 -5626.8509 -5196.1992 308102.3660 -5626.8509 -5196.1992 BRACKET: 1.52503e-08 7.48463e-05 196.616 200.187 200.583 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 22.8422 ENERGY: 555 3286.9378 3277.4907 1783.7669 36.3334 -113162.4463 7846.0191 0.0000 0.0000 0.0000 -96931.8984 0.0000 -96931.8984 -96931.8984 0.0000 -5534.3924 -5195.3801 308102.3660 -5534.3924 -5195.3801 ENERGY: 556 3269.0359 3304.5350 1782.8651 36.3562 -113218.0120 7860.7314 0.0000 0.0000 0.0000 -96964.4883 0.0000 -96964.4883 -96964.4883 0.0000 -5470.7090 -5190.3660 308102.3660 -5470.7090 -5190.3660 ENERGY: 557 3295.2447 3376.7496 1781.8684 37.2677 -113331.0295 7907.3378 0.0000 0.0000 0.0000 -96932.5613 0.0000 -96932.5613 -96932.5613 0.0000 -5429.3416 -5167.3658 308102.3660 -5429.3416 -5167.3658 BRACKET: 0.00106322 32.5899 -137415 -46448.9 137053 ENERGY: 558 3267.8471 3320.5736 1782.5101 36.4784 -113246.4649 7870.3722 0.0000 0.0000 0.0000 -96968.6835 0.0000 -96968.6835 -96968.6835 0.0000 -5449.3770 -5186.1986 308102.3660 -5449.3770 -5186.1986 BRACKET: 0.000708811 36.1222 -46448.9 -146.794 137053 ENERGY: 559 3268.5099 3325.5842 1782.4189 36.5285 -113254.8549 7873.4870 0.0000 0.0000 0.0000 -96968.3263 0.0000 -96968.3263 -96968.3263 0.0000 -5444.5033 -5184.7533 308102.3660 -5444.5033 -5184.7533 BRACKET: 0.000232814 4.19517 -46448.9 -146.794 13490.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 3267.8927 3321.0686 1782.5007 36.4831 -113247.3044 7870.6779 0.0000 0.0000 0.0000 -96968.6813 0.0000 -96968.6813 -96968.6813 0.0000 -5448.8628 -5186.0604 308102.3660 -5448.8628 -5186.0604 BRACKET: 0.000185214 4.19517 -46448.9 -146.794 1216.3 ENERGY: 561 3267.8529 3320.6389 1782.5089 36.4790 -113246.5753 7870.4125 0.0000 0.0000 0.0000 -96968.6831 0.0000 -96968.6831 -96968.6831 0.0000 -5449.3078 -5186.1796 308102.3660 -5449.3078 -5186.1796 BRACKET: 0.000180624 4.19517 -46448.9 -146.794 33.2822 ENERGY: 562 3267.8477 3320.5802 1782.5100 36.4785 -113246.4761 7870.3763 0.0000 0.0000 0.0000 -96968.6836 0.0000 -96968.6836 -96968.6836 0.0000 -5449.3702 -5186.1969 308102.3660 -5449.3702 -5186.1969 BRACKET: 6.98684e-07 0.000481129 -146.794 -128.703 33.2822 ENERGY: 563 3267.8482 3320.5860 1782.5099 36.4785 -113246.4858 7870.3799 0.0000 0.0000 0.0000 -96968.6833 0.0000 -96968.6833 -96968.6833 0.0000 -5449.3637 -5186.1949 308102.3660 -5449.3637 -5186.1949 BRACKET: 1.33039e-07 0.000260611 -146.794 -128.703 -112.501 ENERGY: 564 3267.8478 3320.5807 1782.5100 36.4785 -113246.4771 7870.3766 0.0000 0.0000 0.0000 -96968.6836 0.0000 -96968.6836 -96968.6836 0.0000 -5449.3696 -5186.1967 308102.3660 -5449.3696 -5186.1967 BRACKET: 6.28494e-08 0.00026685 -128.703 -127.083 -112.501 ENERGY: 565 3267.8478 3320.5813 1782.5100 36.4785 -113246.4780 7870.3769 0.0000 0.0000 0.0000 -96968.6836 0.0000 -96968.6836 -96968.6836 0.0000 -5449.3690 -5186.1966 308102.3660 -5449.3690 -5186.1966 BRACKET: 5.65645e-08 0.000276252 -127.083 -125.625 -112.501 ENERGY: 566 3267.8478 3320.5818 1782.5099 36.4785 -113246.4786 7870.3772 0.0000 0.0000 0.0000 -96968.6833 0.0000 -96968.6833 -96968.6833 0.0000 -5449.3682 -5186.1961 308102.3660 -5449.3682 -5186.1961 BRACKET: 1.07473e-08 0.000278207 -127.083 -125.625 -124.309 ENERGY: 567 3267.8478 3320.5813 1782.5100 36.4785 -113246.4781 7870.3770 0.0000 0.0000 0.0000 -96968.6836 0.0000 -96968.6836 -96968.6836 0.0000 -5449.3690 -5186.1965 308102.3660 -5449.3690 -5186.1965 BRACKET: 6.16553e-09 1.60544e-05 -127.083 -125.625 -125.494 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 22.5168 ENERGY: 568 3203.1516 3323.7360 1781.3158 36.4129 -113256.0517 7879.8004 0.0000 0.0000 0.0000 -97031.6350 0.0000 -97031.6350 -97031.6350 0.0000 -5242.9858 -5175.1818 308102.3660 -5242.9858 -5175.1818 ENERGY: 569 3159.3623 3332.9362 1780.3862 36.6713 -113266.2357 7894.7824 0.0000 0.0000 0.0000 -97062.0973 0.0000 -97062.0973 -97062.0973 0.0000 -5064.9098 -5160.0069 308102.3660 -5064.9098 -5160.0069 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 3133.8323 3369.5270 1779.3241 38.1432 -113288.4200 7941.7760 0.0000 0.0000 0.0000 -97025.8173 0.0000 -97025.8173 -97025.8173 0.0000 -4793.2831 -5116.7661 308102.3660 -4793.2831 -5116.7661 BRACKET: 0.00105609 36.2799 -132611 -40529.9 143819 ENERGY: 571 3146.6568 3338.9063 1780.0610 36.8867 -113270.9223 7903.1617 0.0000 0.0000 0.0000 -97065.2498 0.0000 -97065.2498 -97065.2498 0.0000 -4995.4681 -5151.9905 308102.3660 -4995.4681 -5151.9905 BRACKET: 0.000704057 39.4325 -40529.9 -37.4587 143819 ENERGY: 572 3143.1161 3341.3032 1779.9581 36.9778 -113272.6035 7906.3942 0.0000 0.0000 0.0000 -97064.8540 0.0000 -97064.8540 -97064.8540 0.0000 -4972.1645 -5148.9388 308102.3660 -4972.1645 -5148.9388 BRACKET: 0.000209891 3.15258 -40529.9 -37.4587 14311.1 ENERGY: 573 3146.2801 3339.1393 1780.0504 36.8955 -113271.0893 7903.4788 0.0000 0.0000 0.0000 -97065.2452 0.0000 -97065.2452 -97065.2452 0.0000 -4993.1061 -5151.6891 308102.3660 -4993.1061 -5151.6891 BRACKET: 0.000160474 3.15258 -40529.9 -37.4587 1397.22 ENERGY: 574 3146.6189 3338.9295 1780.0599 36.8876 -113270.9386 7903.1934 0.0000 0.0000 0.0000 -97065.2494 0.0000 -97065.2494 -97065.2494 0.0000 -4995.2310 -5151.9597 308102.3660 -4995.2310 -5151.9597 BRACKET: 0.000155532 3.15258 -40529.9 -37.4587 106.019 ENERGY: 575 3146.6530 3338.9086 1780.0609 36.8868 -113270.9240 7903.1649 0.0000 0.0000 0.0000 -97065.2499 0.0000 -97065.2499 -97065.2499 0.0000 -4995.4445 -5151.9875 308102.3660 -4995.4445 -5151.9875 BRACKET: 5.49074e-07 0.000511894 -37.4587 -23.1125 106.019 ENERGY: 576 3146.6496 3338.9107 1780.0608 36.8869 -113270.9254 7903.1677 0.0000 0.0000 0.0000 -97065.2497 0.0000 -97065.2497 -97065.2497 0.0000 -4995.4230 -5151.9846 308102.3660 -4995.4230 -5151.9846 BRACKET: 1.04324e-07 0.000125813 -37.4587 -23.1125 -10.1947 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 21.4458 ENERGY: 577 3126.0154 3332.9819 1778.8061 36.9240 -113314.4501 7913.9703 0.0000 0.0000 0.0000 -97125.7523 0.0000 -97125.7523 -97125.7523 0.0000 -4929.8425 -5154.3732 308102.3660 -4929.8425 -5154.3732 ENERGY: 578 3125.2379 3333.3861 1777.8181 37.2646 -113358.6198 7929.9341 0.0000 0.0000 0.0000 -97154.9789 0.0000 -97154.9789 -97154.9789 0.0000 -4891.4065 -5153.0021 308102.3660 -4891.4065 -5153.0021 ENERGY: 579 3183.5422 3353.2604 1776.6476 38.8409 -113448.8244 7977.6997 0.0000 0.0000 0.0000 -97118.8336 0.0000 -97118.8336 -97118.8336 0.0000 -4895.5633 -5138.4828 308102.3660 -4895.5633 -5138.4828 BRACKET: 0.00106499 36.1453 -126430 -38146.2 140591 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 3130.9867 3335.5003 1777.4769 37.5023 -113377.7296 7938.3716 0.0000 0.0000 0.0000 -97157.8918 0.0000 -97157.8918 -97157.8918 0.0000 -4883.2213 -5151.2349 308102.3660 -4883.2213 -5151.2349 BRACKET: 0.000709995 39.0582 -38146.2 -165.848 140591 ENERGY: 581 3134.0133 3336.5683 1777.3640 37.6033 -113384.7704 7941.7102 0.0000 0.0000 0.0000 -97157.5113 0.0000 -97157.5113 -97157.5113 0.0000 -4881.4629 -5150.4080 308102.3660 -4881.4629 -5150.4080 BRACKET: 0.000207854 2.91287 -38146.2 -165.848 13803.1 ENERGY: 582 3131.2672 3335.6000 1777.4653 37.5121 -113378.4329 7938.6995 0.0000 0.0000 0.0000 -97157.8888 0.0000 -97157.8888 -97157.8888 0.0000 -4883.0154 -5151.1565 308102.3660 -4883.0154 -5151.1565 BRACKET: 0.00015764 2.91287 -38146.2 -165.848 1230.21 ENERGY: 583 3131.0193 3335.5119 1777.4755 37.5035 -113377.8120 7938.4099 0.0000 0.0000 0.0000 -97157.8920 0.0000 -97157.8920 -97157.8920 0.0000 -4883.1970 -5151.2259 308102.3660 -4883.1970 -5151.2259 BRACKET: 5.57935e-06 0.00317101 -165.848 -2.42009 1230.21 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 20.7944 ENERGY: 584 3161.6809 3330.0063 1776.2990 37.4390 -113473.0643 7950.7049 0.0000 0.0000 0.0000 -97216.9343 0.0000 -97216.9343 -97216.9343 0.0000 -5029.8865 -5178.0214 308102.3660 -5029.8865 -5178.0214 ENERGY: 585 3211.3947 3330.2306 1775.3793 37.6087 -113568.9125 7967.9009 0.0000 0.0000 0.0000 -97246.3984 0.0000 -97246.3984 -97246.3984 0.0000 -5202.7135 -5201.1033 308102.3660 -5202.7135 -5201.1033 ENERGY: 586 3369.1984 3347.8960 1774.3137 38.6499 -113762.3778 8017.3409 0.0000 0.0000 0.0000 -97214.9789 0.0000 -97214.9789 -97214.9789 0.0000 -5626.6508 -5235.8370 308102.3660 -5626.6508 -5235.8370 BRACKET: 0.00106369 31.4195 -124967 -41081.6 130692 ENERGY: 587 3242.1795 3332.3816 1775.0285 37.7737 -113615.2433 7977.9444 0.0000 0.0000 0.0000 -97249.9356 0.0000 -97249.9356 -97249.9356 0.0000 -5295.1780 -5210.8777 308102.3660 -5295.1780 -5210.8777 BRACKET: 0.000709126 34.9567 -41081.6 -305.384 130692 ENERGY: 588 3252.8336 3333.3365 1774.9302 37.8370 -113629.8928 7981.3564 0.0000 0.0000 0.0000 -97249.5991 0.0000 -97249.5991 -97249.5991 0.0000 -5325.6144 -5213.7711 308102.3660 -5325.6144 -5213.7711 BRACKET: 0.000224438 3.53714 -41081.6 -305.384 12632.5 ENERGY: 589 3243.2246 3332.4711 1775.0184 37.7798 -113616.7076 7978.2804 0.0000 0.0000 0.0000 -97249.9333 0.0000 -97249.9333 -97249.9333 0.0000 -5298.1946 -5211.1712 308102.3660 -5298.1946 -5211.1712 BRACKET: 0.00017597 3.53714 -41081.6 -305.384 986.972 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 3242.3978 3332.4002 1775.0264 37.7749 -113615.5492 7978.0146 0.0000 0.0000 0.0000 -97249.9351 0.0000 -97249.9351 -97249.9351 0.0000 -5295.8080 -5210.9384 308102.3660 -5295.8080 -5210.9384 BRACKET: 0.000171711 3.53714 -41081.6 -305.384 -34.9601 ENERGY: 591 3242.2280 3332.3857 1775.0281 37.7740 -113615.3115 7977.9600 0.0000 0.0000 0.0000 -97249.9358 0.0000 -97249.9358 -97249.9358 0.0000 -5295.3184 -5210.8917 308102.3660 -5295.3184 -5210.8917 BRACKET: 1.12701e-06 0.000661026 -305.384 -245.298 -34.9601 ENERGY: 592 3242.2488 3332.3875 1775.0279 37.7741 -113615.3405 7977.9667 0.0000 0.0000 0.0000 -97249.9355 0.0000 -97249.9355 -97249.9355 0.0000 -5295.3782 -5210.8972 308102.3660 -5295.3782 -5210.8972 BRACKET: 3.57984e-07 0.000260364 -305.384 -245.298 -219.49 ENERGY: 593 3242.2300 3332.3859 1775.0281 37.7740 -113615.3144 7977.9607 0.0000 0.0000 0.0000 -97249.9357 0.0000 -97249.9357 -97249.9357 0.0000 -5295.3243 -5210.8921 308102.3660 -5295.3243 -5210.8921 BRACKET: 2.6116e-07 0.000230674 -305.384 -245.298 -242.719 ENERGY: 594 3242.2282 3332.3857 1775.0281 37.7740 -113615.3117 7977.9601 0.0000 0.0000 0.0000 -97249.9357 0.0000 -97249.9357 -97249.9357 0.0000 -5295.3188 -5210.8916 308102.3660 -5295.3188 -5210.8916 BRACKET: 2.51477e-07 0.000230674 -305.384 -245.298 -245.044 ENERGY: 595 3242.2280 3332.3857 1775.0281 37.7740 -113615.3115 7977.9600 0.0000 0.0000 0.0000 -97249.9357 0.0000 -97249.9357 -97249.9357 0.0000 -5295.3183 -5210.8915 308102.3660 -5295.3183 -5210.8915 BRACKET: 2.50509e-07 0.000230674 -305.384 -245.298 -245.274 ENERGY: 596 3242.2280 3332.3857 1775.0281 37.7740 -113615.3115 7977.9600 0.0000 0.0000 0.0000 -97249.9358 0.0000 -97249.9358 -97249.9358 0.0000 -5295.3184 -5210.8917 308102.3660 -5295.3184 -5210.8917 BRACKET: 2.50412e-07 0.000230674 -305.384 -245.298 -245.295 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 21.1729 ENERGY: 597 3263.5311 3318.3327 1774.0073 37.2829 -113691.5894 7990.0384 0.0000 0.0000 0.0000 -97308.3970 0.0000 -97308.3970 -97308.3970 0.0000 -5408.7238 -5215.6951 308102.3660 -5408.7238 -5215.6951 ENERGY: 598 3303.7915 3310.2068 1773.2599 37.0578 -113768.4302 8007.0745 0.0000 0.0000 0.0000 -97337.0397 0.0000 -97337.0397 -97337.0397 0.0000 -5548.7427 -5216.7796 308102.3660 -5548.7427 -5216.7796 ENERGY: 599 3442.1790 3311.7705 1772.5885 37.4067 -113923.7833 8056.3737 0.0000 0.0000 0.0000 -97303.4648 0.0000 -97303.4648 -97303.4648 0.0000 -5908.3685 -5207.3994 308102.3660 -5908.3685 -5207.3994 BRACKET: 0.00103859 33.5749 -125941 -39390.2 137377 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 3328.0452 3308.4901 1773.0138 37.0433 -113803.0519 8016.3417 0.0000 0.0000 0.0000 -97340.1177 0.0000 -97340.1177 -97340.1177 0.0000 -5620.1195 -5216.0300 308102.3660 -5620.1195 -5216.0300 BRACKET: 0.000692396 36.6529 -39390.2 -257.464 137377 ENERGY: 601 3337.3444 3308.1738 1772.9415 37.0508 -113815.0749 8019.7877 0.0000 0.0000 0.0000 -97339.7767 0.0000 -97339.7767 -97339.7767 0.0000 -5646.0903 -5215.6075 308102.3660 -5646.0903 -5215.6075 BRACKET: 0.000208896 3.07798 -39390.2 -257.464 13348.3 ENERGY: 602 3328.9542 3308.4520 1773.0063 37.0438 -113804.2550 8016.6808 0.0000 0.0000 0.0000 -97340.1180 0.0000 -97340.1180 -97340.1180 0.0000 -5622.6902 -5215.9943 308102.3660 -5622.6902 -5215.9943 BRACKET: 5.37223e-05 0.341239 -257.464 1101.68 13348.3 ENERGY: 603 3328.5174 3308.4701 1773.0099 37.0435 -113803.6775 8016.5179 0.0000 0.0000 0.0000 -97340.1186 0.0000 -97340.1186 -97340.1186 0.0000 -5621.4554 -5216.0113 308102.3660 -5621.4554 -5216.0113 BRACKET: 5.37223e-06 0.000900466 -257.464 449.381 1101.68 ENERGY: 604 3328.3798 3308.4759 1773.0111 37.0435 -113803.4949 8016.4666 0.0000 0.0000 0.0000 -97340.1182 0.0000 -97340.1182 -97340.1182 0.0000 -5621.0656 -5216.0162 308102.3660 -5621.0656 -5216.0162 BRACKET: 3.3918e-06 0.000652912 243.544 449.381 1101.68 ENERGY: 605 3328.4858 3308.4714 1773.0102 37.0435 -113803.6358 8016.5061 0.0000 0.0000 0.0000 -97340.1187 0.0000 -97340.1187 -97340.1187 0.0000 -5621.3664 -5216.0128 308102.3660 -5621.3664 -5216.0128 BRACKET: 8.13527e-07 0.000542848 243.544 402.228 449.381 ENERGY: 606 3328.4690 3308.4721 1773.0103 37.0435 -113803.6137 8016.4998 0.0000 0.0000 0.0000 -97340.1188 0.0000 -97340.1188 -97340.1188 0.0000 -5621.3190 -5216.0136 308102.3660 -5621.3190 -5216.0136 BRACKET: 6.27151e-07 0.000634416 243.544 377.057 402.228 ENERGY: 607 3328.4583 3308.4726 1773.0104 37.0435 -113803.5995 8016.4959 0.0000 0.0000 0.0000 -97340.1187 0.0000 -97340.1187 -97340.1187 0.0000 -5621.2887 -5216.0139 308102.3660 -5621.2887 -5216.0139 BRACKET: 1.62473e-07 9.15678e-05 361.121 377.057 402.228 ENERGY: 608 3328.4677 3308.4722 1773.0103 37.0435 -113803.6119 8016.4993 0.0000 0.0000 0.0000 -97340.1189 0.0000 -97340.1189 -97340.1189 0.0000 -5621.3152 -5216.0137 308102.3660 -5621.3152 -5216.0137 BRACKET: 6.29873e-08 0.000108639 361.121 375.041 377.057 ENERGY: 609 3328.4667 3308.4722 1773.0103 37.0435 -113803.6107 8016.4990 0.0000 0.0000 0.0000 -97340.1189 0.0000 -97340.1189 -97340.1189 0.0000 -5621.3125 -5216.0137 308102.3660 -5621.3125 -5216.0137 BRACKET: 5.50202e-08 0.000123696 361.121 373.649 375.041 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 20.3099 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 3301.3584 3277.2285 1772.0673 36.3852 -113809.2551 8026.1638 0.0000 0.0000 0.0000 -97396.0519 0.0000 -97396.0519 -97396.0519 0.0000 -5532.2580 -5194.9394 308102.3660 -5532.2580 -5194.9394 ENERGY: 611 3293.2874 3251.4896 1771.3829 36.0338 -113815.3403 8040.6743 0.0000 0.0000 0.0000 -97422.4722 0.0000 -97422.4722 -97422.4722 0.0000 -5468.8739 -5170.2156 308102.3660 -5468.8739 -5170.2156 ENERGY: 612 3334.1377 3216.5140 1770.7945 36.2430 -113828.8936 8084.5719 0.0000 0.0000 0.0000 -97386.6325 0.0000 -97386.6325 -97386.6325 0.0000 -5418.7959 -5109.4618 308102.3660 -5418.7959 -5109.4618 BRACKET: 0.00104403 35.8397 -118287 -33572.1 136895 ENERGY: 613 3295.3260 3242.8452 1771.1843 35.9791 -113817.8682 8047.7524 0.0000 0.0000 0.0000 -97424.7812 0.0000 -97424.7812 -97424.7812 0.0000 -5450.9044 -5159.4330 308102.3660 -5450.9044 -5159.4330 BRACKET: 0.00069602 38.1486 -33572.1 -91.8978 136895 ENERGY: 614 3297.0010 3239.5741 1771.1151 35.9704 -113818.9159 8050.8523 0.0000 0.0000 0.0000 -97424.4030 0.0000 -97424.4030 -97424.4030 0.0000 -5444.7345 -5154.8797 308102.3660 -5444.7345 -5154.8797 BRACKET: 0.000193215 2.30894 -33572.1 -91.8978 13541.4 ENERGY: 615 3295.4715 3242.5117 1771.1771 35.9779 -113817.9734 8048.0566 0.0000 0.0000 0.0000 -97424.7786 0.0000 -97424.7786 -97424.7786 0.0000 -5450.2595 -5158.9837 308102.3660 -5450.2595 -5158.9837 BRACKET: 0.000142935 2.30894 -33572.1 -91.8978 1271 ENERGY: 616 3295.3404 3242.8118 1771.1836 35.9790 -113817.8788 8047.7828 0.0000 0.0000 0.0000 -97424.7813 0.0000 -97424.7813 -97424.7813 0.0000 -5450.8397 -5159.3882 308102.3660 -5450.8397 -5159.3882 BRACKET: 5.58672e-06 0.00266763 -91.8978 44.3974 1271 ENERGY: 617 3295.3389 3242.8151 1771.1836 35.9790 -113817.8776 8047.7797 0.0000 0.0000 0.0000 -97424.7812 0.0000 -97424.7812 -97424.7812 0.0000 -5450.8460 -5159.3925 308102.3660 -5450.8460 -5159.3925 BRACKET: 5.08392e-06 0.00266763 30.7635 44.3974 1271 ENERGY: 618 3295.3402 3242.8121 1771.1836 35.9790 -113817.8786 8047.7824 0.0000 0.0000 0.0000 -97424.7813 0.0000 -97424.7813 -97424.7813 0.0000 -5450.8404 -5159.3886 308102.3660 -5450.8404 -5159.3886 BRACKET: 5.03364e-06 0.00266763 43.0336 44.3974 1271 ENERGY: 619 3295.3403 3242.8118 1771.1836 35.9790 -113817.8787 8047.7827 0.0000 0.0000 0.0000 -97424.7813 0.0000 -97424.7813 -97424.7813 0.0000 -5450.8398 -5159.3882 308102.3660 -5450.8398 -5159.3882 BRACKET: 5.58672e-09 1.79872e-05 43.0336 44.2616 44.3974 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 3295.3403 3242.8119 1771.1836 35.9790 -113817.8787 8047.7827 0.0000 0.0000 0.0000 -97424.7813 0.0000 -97424.7813 -97424.7813 0.0000 -5450.8398 -5159.3883 308102.3660 -5450.8398 -5159.3883 BRACKET: 1.06148e-09 5.79018e-06 44.139 44.2616 44.3974 ENERGY: 621 3295.3403 3242.8118 1771.1836 35.9790 -113817.8787 8047.7827 0.0000 0.0000 0.0000 -97424.7813 0.0000 -97424.7813 -97424.7813 0.0000 -5450.8398 -5159.3882 308102.3660 -5450.8398 -5159.3882 BRACKET: 6.08953e-10 1.69631e-05 44.2492 44.2616 44.3974 ENERGY: 622 3295.3403 3242.8118 1771.1836 35.9790 -113817.8788 8047.7827 0.0000 0.0000 0.0000 -97424.7813 0.0000 -97424.7813 -97424.7813 0.0000 -5450.8398 -5159.3882 308102.3660 -5450.8398 -5159.3882 BRACKET: 5.02805e-11 3.64076e-05 44.2492 44.2601 44.2616 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 20.497 ENERGY: 623 3253.7477 3210.5289 1770.2601 35.6143 -113806.4569 8055.4532 0.0000 0.0000 0.0000 -97480.8526 0.0000 -97480.8526 -97480.8526 0.0000 -5314.8661 -5154.9740 308102.3660 -5314.8661 -5154.9740 ENERGY: 624 3229.9230 3183.2995 1769.5756 35.5269 -113795.6246 8068.0527 0.0000 0.0000 0.0000 -97509.2468 0.0000 -97509.2468 -97509.2468 0.0000 -5204.5076 -5146.7999 308102.3660 -5204.5076 -5146.7999 ENERGY: 625 3235.2025 3143.9579 1768.9264 36.1887 -113775.6080 8108.3754 0.0000 0.0000 0.0000 -97482.9571 0.0000 -97482.9571 -97482.9571 0.0000 -5060.2481 -5118.7786 308102.3660 -5060.2481 -5118.7786 BRACKET: 0.00102439 28.3941 -123637 -42625.6 119861 ENERGY: 626 3224.4805 3171.0128 1769.3120 35.5926 -113790.1427 8076.6756 0.0000 0.0000 0.0000 -97513.0693 0.0000 -97513.0693 -97513.0693 0.0000 -5156.7342 -5140.9477 308102.3660 -5156.7342 -5140.9477 BRACKET: 0.000682927 30.1122 -42625.6 -66.1424 119861 ENERGY: 627 3223.8275 3167.8148 1769.2499 35.6248 -113788.6322 8079.3456 0.0000 0.0000 0.0000 -97512.7696 0.0000 -97512.7696 -97512.7696 0.0000 -5144.5947 -5139.1150 308102.3660 -5144.5947 -5139.1150 BRACKET: 0.000229774 3.82251 -42625.6 -66.1424 11886 ENERGY: 628 3224.3980 3170.6880 1769.3055 35.5955 -113789.9918 8076.9376 0.0000 0.0000 0.0000 -97513.0671 0.0000 -97513.0671 -97513.0671 0.0000 -5155.4963 -5140.7692 308102.3660 -5155.4963 -5140.7692 BRACKET: 0.000184459 3.82251 -42625.6 -66.1424 1128.78 ENERGY: 629 3224.4721 3170.9802 1769.3113 35.5929 -113790.1276 8076.7017 0.0000 0.0000 0.0000 -97513.0693 0.0000 -97513.0693 -97513.0693 0.0000 -5156.6101 -5140.9299 308102.3660 -5156.6101 -5140.9299 BRACKET: 5.03503e-06 0.00222497 -66.1424 53.3173 1128.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 3224.4739 3170.9872 1769.3115 35.5928 -113790.1307 8076.6962 0.0000 0.0000 0.0000 -97513.0693 0.0000 -97513.0693 -97513.0693 0.0000 -5156.6364 -5140.9336 308102.3660 -5156.6364 -5140.9336 BRACKET: 4.63893e-06 0.00222497 27.8271 53.3173 1128.78 ENERGY: 631 3224.4723 3170.9809 1769.3113 35.5929 -113790.1278 8076.7012 0.0000 0.0000 0.0000 -97513.0692 0.0000 -97513.0692 -97513.0692 0.0000 -5156.6125 -5140.9301 308102.3660 -5156.6125 -5140.9301 BRACKET: 4.54227e-06 0.00222497 50.7691 53.3173 1128.78 ENERGY: 632 3224.4721 3170.9803 1769.3113 35.5929 -113790.1276 8076.7017 0.0000 0.0000 0.0000 -97513.0693 0.0000 -97513.0693 -97513.0693 0.0000 -5156.6103 -5140.9299 308102.3660 -5156.6103 -5140.9299 BRACKET: 4.5326e-06 0.00222497 53.0617 53.3173 1128.78 ENERGY: 633 3224.4721 3170.9802 1769.3113 35.5929 -113790.1276 8076.7017 0.0000 0.0000 0.0000 -97513.0693 0.0000 -97513.0693 -97513.0693 0.0000 -5156.6101 -5140.9299 308102.3660 -5156.6101 -5140.9299 BRACKET: 4.53163e-06 0.00222497 53.2921 53.3173 1128.78 ENERGY: 634 3224.4721 3170.9802 1769.3113 35.5929 -113790.1276 8076.7017 0.0000 0.0000 0.0000 -97513.0693 0.0000 -97513.0693 -97513.0693 0.0000 -5156.6101 -5140.9299 308102.3660 -5156.6101 -5140.9299 BRACKET: 4.53154e-06 0.00222497 53.3141 53.3173 1128.78 ENERGY: 635 3224.4721 3170.9802 1769.3113 35.5929 -113790.1276 8076.7017 0.0000 0.0000 0.0000 -97513.0693 0.0000 -97513.0693 -97513.0693 0.0000 -5156.6101 -5140.9299 308102.3660 -5156.6101 -5140.9299 BRACKET: 1.07402e-11 4.74211e-06 53.3141 53.3173 53.3173 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 20.1471 ENERGY: 636 3221.2994 3162.6254 1768.5689 35.6143 -113838.9264 8083.2459 0.0000 0.0000 0.0000 -97567.5724 0.0000 -97567.5724 -97567.5724 0.0000 -5166.8115 -5147.5954 308102.3660 -5166.8115 -5147.5954 ENERGY: 637 3236.1223 3159.3908 1768.0644 35.8935 -113888.3542 8094.7316 0.0000 0.0000 0.0000 -97594.1516 0.0000 -97594.1516 -97594.1516 0.0000 -5202.0285 -5150.4660 308102.3660 -5202.0285 -5150.4660 ENERGY: 638 3320.2828 3168.2751 1767.7703 37.2250 -113989.0979 8132.8505 0.0000 0.0000 0.0000 -97562.6943 0.0000 -97562.6943 -97562.6943 0.0000 -5347.2217 -5144.4463 308102.3660 -5347.2217 -5144.4463 BRACKET: 0.00101914 31.4573 -119415 -36995.4 130333 ENERGY: 639 3248.5012 3159.5953 1767.9167 36.1001 -113910.5135 8101.4377 0.0000 0.0000 0.0000 -97596.9625 0.0000 -97596.9625 -97596.9625 0.0000 -5225.6809 -5150.5077 308102.3660 -5225.6809 -5150.5077 BRACKET: 0.000679424 34.2682 -36995.4 -180.882 130333 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 3253.6846 3159.9056 1767.8761 36.1845 -113918.3049 8104.0223 0.0000 0.0000 0.0000 -97596.6317 0.0000 -97596.6317 -97596.6317 0.0000 -5235.1286 -5150.3389 308102.3660 -5235.1286 -5150.3389 BRACKET: 0.000203736 2.8109 -36995.4 -180.882 12754.2 ENERGY: 641 3248.9998 3159.6207 1767.9124 36.1083 -113911.2909 8101.6906 0.0000 0.0000 0.0000 -97596.9591 0.0000 -97596.9591 -97596.9591 0.0000 -5226.5969 -5150.4935 308102.3660 -5226.5969 -5150.4935 BRACKET: 0.000156168 2.8109 -36995.4 -180.882 1111.68 ENERGY: 642 3248.5557 3159.5980 1767.9163 36.1010 -113910.5988 8101.4654 0.0000 0.0000 0.0000 -97596.9625 0.0000 -97596.9625 -97596.9625 0.0000 -5225.7812 -5150.5063 308102.3660 -5225.7812 -5150.5063 BRACKET: 0.000151462 2.8109 -36995.4 -180.882 -39.1079 ENERGY: 643 3248.5249 3159.5965 1767.9165 36.1005 -113910.5502 8101.4497 0.0000 0.0000 0.0000 -97596.9621 0.0000 -97596.9621 -97596.9621 0.0000 -5225.7239 -5150.5064 308102.3660 -5225.7239 -5150.5064 BRACKET: 0.000151134 2.8109 -36995.4 -180.882 -119.212 ENERGY: 644 3248.5036 3159.5954 1767.9167 36.1001 -113910.5172 8101.4389 0.0000 0.0000 0.0000 -97596.9625 0.0000 -97596.9625 -97596.9625 0.0000 -5225.6853 -5150.5076 308102.3660 -5225.6853 -5150.5076 BRACKET: 0.000150907 2.8109 -36995.4 -180.882 -174.715 ENERGY: 645 3248.5015 3159.5953 1767.9167 36.1001 -113910.5139 8101.4378 0.0000 0.0000 0.0000 -97596.9625 0.0000 -97596.9625 -97596.9625 0.0000 -5225.6813 -5150.5077 308102.3660 -5225.6813 -5150.5077 BRACKET: 0.000150885 2.8109 -36995.4 -180.882 -180.265 ENERGY: 646 3248.5013 3159.5953 1767.9167 36.1001 -113910.5136 8101.4377 0.0000 0.0000 0.0000 -97596.9625 0.0000 -97596.9625 -97596.9625 0.0000 -5225.6810 -5150.5077 308102.3660 -5225.6810 -5150.5077 BRACKET: 0.000150882 2.8109 -36995.4 -180.882 -180.821 ENERGY: 647 3248.5012 3159.5953 1767.9167 36.1001 -113910.5135 8101.4377 0.0000 0.0000 0.0000 -97596.9625 0.0000 -97596.9625 -97596.9625 0.0000 -5225.6809 -5150.5077 308102.3660 -5225.6809 -5150.5077 BRACKET: 0.000150882 2.8109 -36995.4 -180.882 -180.875 ENERGY: 648 3248.5012 3159.5953 1767.9167 36.1001 -113910.5135 8101.4377 0.0000 0.0000 0.0000 -97596.9625 0.0000 -97596.9625 -97596.9625 0.0000 -5225.6809 -5150.5077 308102.3660 -5225.6809 -5150.5077 BRACKET: 0.000150882 2.8109 -36995.4 -180.882 -180.882 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 19.4287 ENERGY: 649 3274.3115 3171.9582 1767.2602 36.3045 -114007.6528 8108.2910 0.0000 0.0000 0.0000 -97649.5274 0.0000 -97649.5274 -97649.5274 0.0000 -5325.8855 -5143.7324 308102.3660 -5325.8855 -5143.7324 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 3317.8304 3189.5873 1766.8482 36.8026 -114105.4119 8119.8869 0.0000 0.0000 0.0000 -97674.4565 0.0000 -97674.4565 -97674.4565 0.0000 -5450.1085 -5133.4044 308102.3660 -5450.1085 -5133.4044 ENERGY: 651 3458.9655 3240.7207 1766.7592 38.6763 -114302.8617 8157.5914 0.0000 0.0000 0.0000 -97640.1487 0.0000 -97640.1487 -97640.1487 0.0000 -5770.4753 -5101.8199 308102.3660 -5770.4753 -5101.8199 BRACKET: 0.0010234 34.3078 -113702 -32365.9 133816 ENERGY: 652 3339.7420 3197.9296 1766.7536 37.0775 -114143.8714 8125.7346 0.0000 0.0000 0.0000 -97676.6342 0.0000 -97676.6342 -97676.6342 0.0000 -5505.2950 -5128.3823 308102.3660 -5505.2950 -5128.3823 BRACKET: 0.000682264 36.4856 -32365.9 -241.405 133816 ENERGY: 653 3349.5418 3201.5911 1766.7256 37.2034 -114159.7004 8128.3511 0.0000 0.0000 0.0000 -97676.2874 0.0000 -97676.2874 -97676.2874 0.0000 -5529.0313 -5126.1619 308102.3660 -5529.0313 -5126.1619 BRACKET: 0.000188454 2.17773 -32365.9 -241.405 13004.9 ENERGY: 654 3340.7009 3198.2896 1766.7505 37.0897 -114145.4550 8125.9906 0.0000 0.0000 0.0000 -97676.6337 0.0000 -97676.6337 -97676.6337 0.0000 -5507.6431 -5128.1669 308102.3660 -5507.6431 -5128.1669 BRACKET: 0.000139073 2.17773 -32365.9 -241.405 1081.8 ENERGY: 655 3340.0817 3198.0572 1766.7525 37.0818 -114144.4327 8125.8252 0.0000 0.0000 0.0000 -97676.6344 0.0000 -97676.6344 -97676.6344 0.0000 -5506.1267 -5128.3053 308102.3660 -5506.1267 -5128.3053 BRACKET: 5.48678e-06 0.000759333 -241.405 227.979 1081.8 ENERGY: 656 3339.9675 3198.0143 1766.7528 37.0804 -114144.2442 8125.7948 0.0000 0.0000 0.0000 -97676.6344 0.0000 -97676.6344 -97676.6344 0.0000 -5505.8474 -5128.3311 308102.3660 -5505.8474 -5128.3311 BRACKET: 4.19378e-06 0.000759333 70.389 227.979 1081.8 ENERGY: 657 3340.0273 3198.0367 1766.7526 37.0811 -114144.3428 8125.8107 0.0000 0.0000 0.0000 -97676.6344 0.0000 -97676.6344 -97676.6344 0.0000 -5505.9935 -5128.3175 308102.3660 -5505.9935 -5128.3175 BRACKET: 3.85168e-06 0.000759333 152.886 227.979 1081.8 ENERGY: 658 3340.0669 3198.0516 1766.7525 37.0816 -114144.4085 8125.8213 0.0000 0.0000 0.0000 -97676.6345 0.0000 -97676.6345 -97676.6345 0.0000 -5506.0908 -5128.3088 308102.3660 -5506.0908 -5128.3088 BRACKET: 3.11441e-07 0.000127464 152.886 207.658 227.979 ENERGY: 659 3340.0616 3198.0496 1766.7525 37.0816 -114144.3997 8125.8199 0.0000 0.0000 0.0000 -97676.6345 0.0000 -97676.6345 -97676.6345 0.0000 -5506.0777 -5128.3100 308102.3660 -5506.0777 -5128.3100 BRACKET: 2.27189e-07 0.000161574 152.886 200.258 207.658 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 3340.0581 3198.0483 1766.7525 37.0815 -114144.3940 8125.8190 0.0000 0.0000 0.0000 -97676.6345 0.0000 -97676.6345 -97676.6345 0.0000 -5506.0693 -5128.3108 308102.3660 -5506.0693 -5128.3108 BRACKET: 5.03365e-08 3.41097e-05 195.52 200.258 207.658 ENERGY: 661 3340.0612 3198.0495 1766.7525 37.0816 -114144.3991 8125.8198 0.0000 0.0000 0.0000 -97676.6345 0.0000 -97676.6345 -97676.6345 0.0000 -5506.0769 -5128.3101 308102.3660 -5506.0769 -5128.3101 BRACKET: 3.26513e-08 3.41097e-05 199.784 200.258 207.658 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 18.8851 ENERGY: 662 3339.9060 3213.7957 1765.9955 37.2313 -114219.0666 8134.1160 0.0000 0.0000 0.0000 -97728.0220 0.0000 -97728.0220 -97728.0220 0.0000 -5522.0108 -5125.6483 308102.3660 -5522.0108 -5125.6483 ENERGY: 663 3355.8826 3234.8093 1765.4748 37.6275 -114294.2979 8147.0031 0.0000 0.0000 0.0000 -97753.5005 0.0000 -97753.5005 -97753.5005 0.0000 -5561.1332 -5119.4885 308102.3660 -5561.1332 -5119.4885 ENERGY: 664 3436.6672 3292.6997 1765.1430 39.1593 -114446.4656 8186.8056 0.0000 0.0000 0.0000 -97725.9909 0.0000 -97725.9909 -97725.9909 0.0000 -5708.7613 -5096.4133 308102.3660 -5708.7613 -5096.4133 BRACKET: 0.00102157 27.5096 -112939 -36676.1 118068 ENERGY: 665 3369.1727 3246.6634 1765.3101 37.9026 -114330.3059 8154.7656 0.0000 0.0000 0.0000 -97756.4915 0.0000 -97756.4915 -97756.4915 0.0000 -5587.8852 -5115.3154 308102.3660 -5587.8852 -5115.3154 BRACKET: 0.000681049 30.5006 -36676.1 -175.854 118068 ENERGY: 666 3374.2080 3250.7130 1765.2687 38.0025 -114341.8616 8157.4756 0.0000 0.0000 0.0000 -97756.1939 0.0000 -97756.1939 -97756.1939 0.0000 -5597.5539 -5113.8006 308102.3660 -5597.5539 -5113.8006 BRACKET: 0.000213951 2.99101 -36676.1 -175.854 11550.1 ENERGY: 667 3369.6592 3247.0628 1765.3057 37.9123 -114331.4609 8155.0317 0.0000 0.0000 0.0000 -97756.4892 0.0000 -97756.4892 -97756.4892 0.0000 -5588.8281 -5115.1679 308102.3660 -5588.8281 -5115.1679 BRACKET: 0.000167241 2.99101 -36676.1 -175.854 995.884 ENERGY: 668 3369.2420 3246.7204 1765.3095 37.9040 -114330.4707 8154.8036 0.0000 0.0000 0.0000 -97756.4914 0.0000 -97756.4914 -97756.4914 0.0000 -5588.0193 -5115.2941 308102.3660 -5588.0193 -5115.2941 BRACKET: 0.000162792 2.99101 -36676.1 -175.854 -8.47509 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 19.1954 ENERGY: 669 3323.9159 3257.8218 1764.5055 37.6147 -114354.3050 8163.1131 0.0000 0.0000 0.0000 -97807.3339 0.0000 -97807.3339 -97807.3339 0.0000 -5452.0912 -5119.1174 308102.3660 -5452.0912 -5119.1174 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 3294.9524 3274.1692 1763.9275 37.5422 -114378.7021 8176.0922 0.0000 0.0000 0.0000 -97832.0186 0.0000 -97832.0186 -97832.0186 0.0000 -5339.4839 -5119.4153 308102.3660 -5339.4839 -5119.4153 ENERGY: 671 3285.8166 3322.6247 1763.4491 38.0487 -114429.1850 8216.3196 0.0000 0.0000 0.0000 -97802.9263 0.0000 -97802.9263 -97802.9263 0.0000 -5183.9191 -5109.1147 308102.3660 -5183.9191 -5109.1147 BRACKET: 0.000999596 29.0923 -113308 -34881.9 122511 ENERGY: 672 3287.3077 3283.1134 1763.7432 37.5795 -114389.7242 8183.3703 0.0000 0.0000 0.0000 -97834.6100 0.0000 -97834.6100 -97834.6100 0.0000 -5296.9296 -5118.3983 308102.3660 -5296.9296 -5118.3983 BRACKET: 0.000666398 31.6837 -34881.9 -41.9868 122511 ENERGY: 673 3285.3877 3286.4917 1763.6892 37.6028 -114393.6140 8186.1417 0.0000 0.0000 0.0000 -97834.3009 0.0000 -97834.3009 -97834.3009 0.0000 -5283.1108 -5117.8777 308102.3660 -5283.1108 -5117.8777 BRACKET: 0.000199828 2.59146 -34881.9 -41.9868 12171.3 ENERGY: 674 3287.0980 3283.4455 1763.7376 37.5816 -114390.1135 8183.6422 0.0000 0.0000 0.0000 -97834.6085 0.0000 -97834.6085 -97834.6085 0.0000 -5295.5238 -5118.3516 308102.3660 -5295.5238 -5118.3516 BRACKET: 0.000153171 2.59146 -34881.9 -41.9868 1179.04 ENERGY: 675 3287.2866 3283.1466 1763.7427 37.5797 -114389.7630 8183.3974 0.0000 0.0000 0.0000 -97834.6100 0.0000 -97834.6100 -97834.6100 0.0000 -5296.7885 -5118.3934 308102.3660 -5296.7885 -5118.3934 BRACKET: 0.000148506 2.59146 -34881.9 -41.9868 80.1037 ENERGY: 676 3287.2981 3283.1285 1763.7430 37.5796 -114389.7417 8183.3826 0.0000 0.0000 0.0000 -97834.6098 0.0000 -97834.6098 -97834.6098 0.0000 -5296.8651 -5118.3957 308102.3660 -5296.8651 -5118.3957 BRACKET: 0.000148223 2.59146 -34881.9 -41.9868 13.5683 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 19.1062 ENERGY: 677 3237.9163 3293.2049 1763.0495 36.9153 -114406.4240 8190.5835 0.0000 0.0000 0.0000 -97884.7545 0.0000 -97884.7545 -97884.7545 0.0000 -5130.8742 -5113.3478 308102.3660 -5130.8742 -5113.3478 ENERGY: 678 3204.8981 3307.9286 1762.5838 36.5175 -114423.6824 8202.5132 0.0000 0.0000 0.0000 -97909.2411 0.0000 -97909.2411 -97909.2411 0.0000 -4987.9024 -5104.6502 308102.3660 -4987.9024 -5104.6502 ENERGY: 679 3187.6333 3351.3253 1762.3360 36.5230 -114459.9353 8240.8395 0.0000 0.0000 0.0000 -97881.2782 0.0000 -97881.2782 -97881.2782 0.0000 -4770.7019 -5075.9701 308102.3660 -4770.7019 -5075.9701 BRACKET: 0.000989202 27.9629 -113111 -35391.4 120535 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 3195.2621 3316.1652 1762.4474 36.4249 -114431.7213 8209.5233 0.0000 0.0000 0.0000 -97911.8984 0.0000 -97911.8984 -97911.8984 0.0000 -4930.4504 -5099.4583 308102.3660 -4930.4504 -5099.4583 BRACKET: 0.000659468 30.6201 -35391.4 -30.4726 120535 ENERGY: 681 3192.7542 3319.1814 1762.4118 36.4060 -114434.4840 8212.1311 0.0000 0.0000 0.0000 -97911.5994 0.0000 -97911.5994 -97911.5994 0.0000 -4912.0246 -5097.5250 308102.3660 -4912.0246 -5097.5250 BRACKET: 0.000200955 2.65723 -35391.4 -30.4726 11986.7 ENERGY: 682 3194.9939 3316.4619 1762.4436 36.4227 -114431.9996 8209.7789 0.0000 0.0000 0.0000 -97911.8987 0.0000 -97911.8987 -97911.8987 0.0000 -4928.5874 -5099.2732 308102.3660 -4928.5874 -5099.2732 BRACKET: 5.09459e-05 0.29922 -30.4726 1171.03 11986.7 ENERGY: 683 3195.1208 3316.3209 1762.4454 36.4238 -114431.8668 8209.6574 0.0000 0.0000 0.0000 -97911.8987 0.0000 -97911.8987 -97911.8987 0.0000 -4929.4705 -5099.3602 308102.3660 -4929.4705 -5099.3602 BRACKET: 5.09459e-06 0.000328209 -30.4726 600.43 1171.03 ENERGY: 684 3195.1793 3316.2562 1762.4462 36.4242 -114431.8069 8209.6017 0.0000 0.0000 0.0000 -97911.8992 0.0000 -97911.8992 -97911.8992 0.0000 -4929.8779 -5099.4017 308102.3660 -4929.8779 -5099.4017 BRACKET: 2.67532e-06 0.00086123 -30.4726 338.488 600.43 ENERGY: 685 3195.1950 3316.2389 1762.4464 36.4244 -114431.7902 8209.5868 0.0000 0.0000 0.0000 -97911.8987 0.0000 -97911.8987 -97911.8987 0.0000 -4929.9863 -5099.4119 308102.3660 -4929.9863 -5099.4119 BRACKET: 1.4086e-06 0.000533021 268.244 338.488 600.43 ENERGY: 686 3195.1809 3316.2545 1762.4462 36.4243 -114431.8051 8209.6002 0.0000 0.0000 0.0000 -97911.8991 0.0000 -97911.8991 -97911.8991 0.0000 -4929.8886 -5099.4026 308102.3660 -4929.8886 -5099.4026 BRACKET: 1.14051e-06 0.000533021 331.466 338.488 600.43 ENERGY: 687 3195.1795 3316.2560 1762.4462 36.4242 -114431.8067 8209.6016 0.0000 0.0000 0.0000 -97911.8992 0.0000 -97911.8992 -97911.8992 0.0000 -4929.8790 -5099.4018 308102.3660 -4929.8790 -5099.4018 BRACKET: 2.97885e-08 0.000127193 331.466 337.786 338.488 ENERGY: 688 3195.1796 3316.2559 1762.4462 36.4242 -114431.8066 8209.6014 0.0000 0.0000 0.0000 -97911.8992 0.0000 -97911.8992 -97911.8992 0.0000 -4929.8799 -5099.4019 308102.3660 -4929.8799 -5099.4019 BRACKET: 5.65982e-09 2.12159e-05 337.155 337.786 338.488 ENERGY: 689 3195.1795 3316.2560 1762.4462 36.4242 -114431.8067 8209.6015 0.0000 0.0000 0.0000 -97911.8992 0.0000 -97911.8992 -97911.8992 0.0000 -4929.8791 -5099.4018 308102.3660 -4929.8791 -5099.4018 BRACKET: 3.24695e-09 2.12159e-05 337.724 337.786 338.488 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 17.9147 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 3189.8705 3328.3258 1761.8390 35.8215 -114495.0557 8219.2241 0.0000 0.0000 0.0000 -97959.9748 0.0000 -97959.9748 -97959.9748 0.0000 -4922.5000 -5104.6641 308102.3660 -4922.5000 -5104.6641 ENERGY: 691 3199.9009 3344.7982 1761.4526 35.4762 -114558.8069 8233.3356 0.0000 0.0000 0.0000 -97983.8434 0.0000 -97983.8434 -97983.8434 0.0000 -4936.6453 -5106.4753 308102.3660 -4936.6453 -5106.4753 ENERGY: 692 3266.3223 3390.9662 1761.3407 35.5596 -114687.8171 8275.3205 0.0000 0.0000 0.0000 -97958.3077 0.0000 -97958.3077 -97958.3077 0.0000 -5029.3975 -5099.5407 308102.3660 -5029.3975 -5099.5407 BRACKET: 0.00100683 25.5357 -107191 -34918.3 111573 ENERGY: 693 3210.1457 3354.2401 1761.3457 35.4022 -114589.4917 8241.6978 0.0000 0.0000 0.0000 -97986.6603 0.0000 -97986.6603 -97986.6603 0.0000 -4951.0211 -5106.1054 308102.3660 -4951.0211 -5106.1054 BRACKET: 0.000671221 28.3526 -34918.3 -145.483 111573 ENERGY: 694 3214.1436 3357.4532 1761.3223 35.3910 -114599.2722 8244.5762 0.0000 0.0000 0.0000 -97986.3859 0.0000 -97986.3859 -97986.3859 0.0000 -4956.6253 -5105.8224 308102.3660 -4956.6253 -5105.8224 BRACKET: 0.000211678 2.81688 -34918.3 -145.483 10940.2 ENERGY: 695 3210.5293 3354.5569 1761.3431 35.4008 -114590.4704 8241.9808 0.0000 0.0000 0.0000 -97986.6595 0.0000 -97986.6595 -97986.6595 0.0000 -4951.5610 -5106.0826 308102.3660 -4951.5610 -5106.0826 BRACKET: 0.000165723 2.81688 -34918.3 -145.483 962.341 ENERGY: 696 3210.2397 3354.3179 1761.3450 35.4018 -114589.7314 8241.7672 0.0000 0.0000 0.0000 -97986.6597 0.0000 -97986.6597 -97986.6597 0.0000 -4951.1518 -5106.0984 308102.3660 -4951.1518 -5106.0984 BRACKET: 0.000161872 2.81688 -34918.3 -145.483 126.818 ENERGY: 697 3210.1570 3354.2495 1761.3456 35.4021 -114589.5205 8241.7061 0.0000 0.0000 0.0000 -97986.6602 0.0000 -97986.6602 -97986.6602 0.0000 -4951.0367 -5106.1044 308102.3660 -4951.0367 -5106.1044 BRACKET: 0.000160768 2.81688 -34918.3 -145.483 -112.67 ENERGY: 698 3210.1468 3354.2411 1761.3457 35.4022 -114589.4946 8241.6986 0.0000 0.0000 0.0000 -97986.6603 0.0000 -97986.6603 -97986.6603 0.0000 -4951.0227 -5106.1054 308102.3660 -4951.0227 -5106.1054 BRACKET: 1.51267e-07 0.000155603 -145.483 -142.201 -112.67 ENERGY: 699 3210.1478 3354.2419 1761.3457 35.4022 -114589.4972 8241.6994 0.0000 0.0000 0.0000 -97986.6603 0.0000 -97986.6603 -97986.6603 0.0000 -4951.0241 -5106.1053 308102.3660 -4951.0241 -5106.1053 BRACKET: 2.87407e-08 5.01439e-05 -145.483 -142.201 -139.249 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 3210.1469 3354.2412 1761.3457 35.4022 -114589.4949 8241.6987 0.0000 0.0000 0.0000 -97986.6603 0.0000 -97986.6603 -97986.6603 0.0000 -4951.0228 -5106.1054 308102.3660 -4951.0228 -5106.1054 BRACKET: 1.3614e-08 7.11838e-05 -142.201 -141.906 -139.249 ENERGY: 701 3210.1470 3354.2412 1761.3457 35.4022 -114589.4951 8241.6987 0.0000 0.0000 0.0000 -97986.6603 0.0000 -97986.6603 -97986.6603 0.0000 -4951.0229 -5106.1054 308102.3660 -4951.0229 -5106.1054 BRACKET: 2.58666e-09 2.92402e-05 -142.201 -141.906 -141.641 ENERGY: 702 3210.1469 3354.2412 1761.3457 35.4022 -114589.4949 8241.6987 0.0000 0.0000 0.0000 -97986.6603 0.0000 -97986.6603 -97986.6603 0.0000 -4951.0228 -5106.1054 308102.3660 -4951.0228 -5106.1054 BRACKET: 1.48393e-09 2.10399e-05 -142.201 -141.906 -141.88 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 18.7866 ENERGY: 703 3234.3680 3362.2333 1760.7125 34.9424 -114684.0112 8256.2802 0.0000 0.0000 0.0000 -98035.4748 0.0000 -98035.4748 -98035.4748 0.0000 -5075.9473 -5132.1080 308102.3660 -5075.9473 -5132.1080 ENERGY: 704 3273.3831 3374.9980 1760.3130 34.6992 -114779.0409 8275.4561 0.0000 0.0000 0.0000 -98060.1915 0.0000 -98060.1915 -98060.1915 0.0000 -5223.2495 -5154.5369 308102.3660 -5223.2495 -5154.5369 ENERGY: 705 3396.6656 3414.8506 1760.2153 34.8653 -114970.6564 8327.9341 0.0000 0.0000 0.0000 -98036.1254 0.0000 -98036.1254 -98036.1254 0.0000 -5584.8102 -5188.3567 308102.3660 -5584.8102 -5188.3567 BRACKET: 0.000970489 24.7167 -113757 -38887.4 114228 ENERGY: 706 3299.0985 3383.3653 1760.1992 34.6587 -114827.8112 8287.0577 0.0000 0.0000 0.0000 -98063.4318 0.0000 -98063.4318 -98063.4318 0.0000 -5307.1680 -5164.5993 308102.3660 -5307.1680 -5164.5993 BRACKET: 0.000646993 27.3064 -38887.4 -238.836 114228 ENERGY: 707 3307.3307 3386.0373 1760.1775 34.6576 -114842.0428 8290.6688 0.0000 0.0000 0.0000 -98063.1708 0.0000 -98063.1708 -98063.1708 0.0000 -5332.7087 -5167.3478 308102.3660 -5332.7087 -5167.3478 BRACKET: 0.000213507 3.24029 -38887.4 -238.836 11075.6 ENERGY: 708 3299.9066 3383.6277 1760.1968 34.6584 -114829.2342 8287.4141 0.0000 0.0000 0.0000 -98063.4306 0.0000 -98063.4306 -98063.4306 0.0000 -5309.7005 -5164.8785 308102.3660 -5309.7005 -5164.8785 BRACKET: 0.000170159 3.24029 -38887.4 -238.836 891.362 ENERGY: 709 3299.2954 3383.4292 1760.1986 34.6586 -114828.1582 8287.1446 0.0000 0.0000 0.0000 -98063.4317 0.0000 -98063.4317 -98063.4317 0.0000 -5307.7851 -5164.6671 308102.3660 -5307.7851 -5164.6671 BRACKET: 0.000166518 3.24029 -38887.4 -238.836 36.952 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 3299.1822 3383.3925 1760.1989 34.6587 -114827.9589 8287.0946 0.0000 0.0000 0.0000 -98063.4319 0.0000 -98063.4319 -98063.4319 0.0000 -5307.4305 -5164.6283 308102.3660 -5307.4305 -5164.6283 BRACKET: 1.17543e-06 0.000169845 -238.836 -121.552 36.952 ENERGY: 711 3299.2007 3383.3985 1760.1989 34.6587 -114827.9915 8287.1028 0.0000 0.0000 0.0000 -98063.4321 0.0000 -98063.4321 -98063.4321 0.0000 -5307.4886 -5164.6349 308102.3660 -5307.4886 -5164.6349 BRACKET: 6.75525e-07 0.000326488 -121.552 -95.7153 36.952 ENERGY: 712 3299.2101 3383.4015 1760.1988 34.6587 -114828.0082 8287.1069 0.0000 0.0000 0.0000 -98063.4321 0.0000 -98063.4321 -98063.4321 0.0000 -5307.5183 -5164.6381 308102.3660 -5307.5183 -5164.6381 BRACKET: 1.6662e-07 0.000156642 -121.552 -95.7153 -82.4433 ENERGY: 713 3299.2020 3383.3989 1760.1989 34.6587 -114827.9938 8287.1033 0.0000 0.0000 0.0000 -98063.4321 0.0000 -98063.4321 -98063.4321 0.0000 -5307.4927 -5164.6354 308102.3660 -5307.4927 -5164.6354 BRACKET: 5.6545e-08 5.28792e-05 -95.7153 -93.8919 -82.4433 ENERGY: 714 3299.2028 3383.3991 1760.1989 34.6587 -114827.9953 8287.1037 0.0000 0.0000 0.0000 -98063.4322 0.0000 -98063.4322 -98063.4322 0.0000 -5307.4954 -5164.6357 308102.3660 -5307.4954 -5164.6357 BRACKET: 4.87755e-08 0.000119904 -93.8919 -92.7426 -82.4433 ENERGY: 715 3299.2035 3383.3994 1760.1989 34.6587 -114827.9966 8287.1040 0.0000 0.0000 0.0000 -98063.4322 0.0000 -98063.4322 -98063.4322 0.0000 -5307.4977 -5164.6360 308102.3660 -5307.4977 -5164.6360 BRACKET: 9.26735e-09 6.70245e-05 -93.8919 -92.7426 -91.7137 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 18.3255 ENERGY: 716 3305.9843 3373.7704 1759.5884 34.2102 -114885.8938 8301.8468 0.0000 0.0000 0.0000 -98110.4938 0.0000 -98110.4938 -98110.4938 0.0000 -5358.5003 -5175.3667 308102.3660 -5358.5003 -5175.3667 ENERGY: 717 3328.6599 3368.4991 1759.1931 33.9554 -114944.2400 8321.0086 0.0000 0.0000 0.0000 -98132.9239 0.0000 -98132.9239 -98132.9239 0.0000 -5431.6990 -5182.6701 308102.3660 -5431.6990 -5182.6701 ENERGY: 718 3422.1084 3371.0568 1759.0490 34.0280 -115062.2423 8372.9295 0.0000 0.0000 0.0000 -98103.0705 0.0000 -98103.0705 -98103.0705 0.0000 -5644.2963 -5186.5019 308102.3660 -5644.2963 -5186.5019 BRACKET: 0.000971227 29.8535 -107360 -31042.4 123908 ENERGY: 719 3342.2853 3367.6088 1759.0948 33.9076 -114967.8423 8329.9836 0.0000 0.0000 0.0000 -98134.9621 0.0000 -98134.9621 -98134.9621 0.0000 -5467.3931 -5184.6153 308102.3660 -5467.3931 -5184.6153 BRACKET: 0.000647485 31.8916 -31042.4 -155.918 123908 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 3348.4146 3367.4514 1759.0655 33.8974 -114977.2330 8333.7506 0.0000 0.0000 0.0000 -98134.6535 0.0000 -98134.6535 -98134.6535 0.0000 -5482.5546 -5185.2248 308102.3660 -5482.5546 -5185.2248 BRACKET: 0.000181986 2.03815 -31042.4 -155.918 12142.3 ENERGY: 721 3342.8798 3367.5881 1759.0917 33.9064 -114968.7797 8330.3551 0.0000 0.0000 0.0000 -98134.9586 0.0000 -98134.9586 -98134.9586 0.0000 -5468.8821 -5184.6786 308102.3660 -5468.8821 -5184.6786 BRACKET: 0.000135436 2.03815 -31042.4 -155.918 1072.94 ENERGY: 722 3342.3446 3367.6067 1759.0945 33.9075 -114967.9362 8330.0207 0.0000 0.0000 0.0000 -98134.9622 0.0000 -98134.9622 -98134.9622 0.0000 -5467.5421 -5184.6220 308102.3660 -5467.5421 -5184.6220 BRACKET: 5.17221e-06 0.0035799 -155.918 -33.0367 1072.94 ENERGY: 723 3342.3979 3367.6048 1759.0942 33.9074 -114968.0205 8330.0541 0.0000 0.0000 0.0000 -98134.9621 0.0000 -98134.9621 -98134.9621 0.0000 -5467.6758 -5184.6276 308102.3660 -5467.6758 -5184.6276 BRACKET: 9.8272e-07 0.000177604 -155.918 -33.0367 77.5482 ENERGY: 724 3342.3499 3367.6065 1759.0945 33.9075 -114967.9447 8330.0240 0.0000 0.0000 0.0000 -98134.9622 0.0000 -98134.9622 -98134.9622 0.0000 -5467.5555 -5184.6226 308102.3660 -5467.5555 -5184.6226 BRACKET: 4.65499e-07 0.00018099 -33.0367 -21.9779 77.5482 ENERGY: 725 3342.3547 3367.6063 1759.0945 33.9075 -114967.9522 8330.0271 0.0000 0.0000 0.0000 -98134.9622 0.0000 -98134.9622 -98134.9622 0.0000 -5467.5674 -5184.6230 308102.3660 -5467.5674 -5184.6230 BRACKET: 8.84448e-08 6.44643e-05 -33.0367 -21.9779 -12.0222 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 17.4179 ENERGY: 726 3314.9390 3338.7278 1758.5307 33.6678 -114966.6648 8340.5939 0.0000 0.0000 0.0000 -98180.2056 0.0000 -98180.2056 -98180.2056 0.0000 -5363.9462 -5167.5407 308102.3660 -5363.9462 -5167.5407 ENERGY: 727 3302.2623 3314.4787 1758.1563 33.6637 -114965.7931 8355.3309 0.0000 0.0000 0.0000 -98201.9011 0.0000 -98201.9011 -98201.9011 0.0000 -5281.5321 -5147.2740 308102.3660 -5281.5321 -5147.2740 ENERGY: 728 3320.8916 3279.8829 1757.9766 34.3585 -114965.2414 8397.6247 0.0000 0.0000 0.0000 -98174.5070 0.0000 -98174.5070 -98174.5070 0.0000 -5179.9313 -5096.7524 308102.3660 -5179.9313 -5096.7524 BRACKET: 0.000982581 27.3942 -102174 -30270 114160 ENERGY: 729 3301.3130 3305.6773 1758.0556 33.7319 -114965.5507 8362.7797 0.0000 0.0000 0.0000 -98203.9931 0.0000 -98203.9931 -98203.9931 0.0000 -5253.2236 -5137.7885 308102.3660 -5253.2236 -5137.7885 BRACKET: 0.000655054 29.4862 -30270 -53.0812 114160 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 3301.6246 3302.5768 1758.0264 33.7683 -114965.4781 8365.7778 0.0000 0.0000 0.0000 -98203.7041 0.0000 -98203.7041 -98203.7041 0.0000 -5243.5333 -5134.0676 308102.3660 -5243.5333 -5134.0676 BRACKET: 0.000189279 2.09196 -30270 -53.0812 11327.4 ENERGY: 731 3301.3277 3305.3620 1758.0525 33.7353 -114965.5438 8363.0747 0.0000 0.0000 0.0000 -98203.9915 0.0000 -98203.9915 -98203.9915 0.0000 -5252.2321 -5137.4213 308102.3660 -5252.2321 -5137.4213 BRACKET: 0.000142702 2.09196 -30270 -53.0812 1084.72 ENERGY: 732 3301.3143 3305.6457 1758.0553 33.7323 -114965.5496 8362.8091 0.0000 0.0000 0.0000 -98203.9928 0.0000 -98203.9928 -98203.9928 0.0000 -5253.1236 -5137.7512 308102.3660 -5253.1236 -5137.7512 BRACKET: 0.000138044 2.09196 -30270 -53.0812 60.6947 ENERGY: 733 3301.3132 3305.6741 1758.0556 33.7320 -114965.5506 8362.7826 0.0000 0.0000 0.0000 -98203.9930 0.0000 -98203.9930 -98203.9930 0.0000 -5253.2135 -5137.7846 308102.3660 -5253.2135 -5137.7846 BRACKET: 0.000137578 2.09196 -30270 -53.0812 -41.7106 ENERGY: 734 3301.3131 3305.6770 1758.0556 33.7319 -114965.5507 8362.7800 0.0000 0.0000 0.0000 -98203.9931 0.0000 -98203.9931 -98203.9931 0.0000 -5253.2226 -5137.7882 308102.3660 -5253.2226 -5137.7882 BRACKET: 5.17528e-08 0.000105637 -53.0812 -51.943 -41.7106 ENERGY: 735 3301.3131 3305.6767 1758.0556 33.7320 -114965.5507 8362.7803 0.0000 0.0000 0.0000 -98203.9931 0.0000 -98203.9931 -98203.9931 0.0000 -5253.2217 -5137.7878 308102.3660 -5253.2217 -5137.7878 BRACKET: 4.65775e-08 0.000119606 -51.943 -50.9202 -41.7106 ENERGY: 736 3301.3131 3305.6764 1758.0556 33.7320 -114965.5507 8362.7805 0.0000 0.0000 0.0000 -98203.9931 0.0000 -98203.9931 -98203.9931 0.0000 -5253.2209 -5137.7875 308102.3660 -5253.2209 -5137.7875 BRACKET: 8.84972e-09 1.71993e-05 -51.943 -50.9202 -49.9975 ENERGY: 737 3301.3131 3305.6767 1758.0556 33.7320 -114965.5507 8362.7803 0.0000 0.0000 0.0000 -98203.9931 0.0000 -98203.9931 -98203.9931 0.0000 -5253.2216 -5137.7878 308102.3660 -5253.2216 -5137.7878 BRACKET: 5.07694e-09 1.39686e-05 -51.943 -50.9202 -50.8289 ENERGY: 738 3301.3131 3305.6767 1758.0556 33.7320 -114965.5507 8362.7803 0.0000 0.0000 0.0000 -98203.9931 0.0000 -98203.9931 -98203.9931 0.0000 -5253.2217 -5137.7878 308102.3660 -5253.2217 -5137.7878 BRACKET: 4.7098e-09 1.59568e-05 -51.943 -50.9202 -50.9089 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 17.5541 ENERGY: 739 3272.2231 3275.6516 1757.5891 33.9762 -114960.2319 8371.8180 0.0000 0.0000 0.0000 -98248.9739 0.0000 -98248.9739 -98248.9739 0.0000 -5155.6268 -5126.5781 308102.3660 -5155.6268 -5126.5781 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 3257.2494 3250.2421 1757.3098 34.4518 -114955.2360 8385.0279 0.0000 0.0000 0.0000 -98270.9550 0.0000 -98270.9550 -98270.9550 0.0000 -5079.3871 -5112.1383 308102.3660 -5079.3871 -5112.1383 ENERGY: 741 3269.5394 3213.2674 1757.3146 36.0949 -114946.2140 8424.2673 0.0000 0.0000 0.0000 -98245.7303 0.0000 -98245.7303 -98245.7303 0.0000 -4990.5830 -5073.1248 308102.3660 -4990.5830 -5073.1248 BRACKET: 0.000965492 25.2247 -104041 -32570.1 111246 ENERGY: 742 3255.0963 3240.2316 1757.2450 34.7439 -114953.0810 8392.4196 0.0000 0.0000 0.0000 -98273.3446 0.0000 -98273.3446 -98273.3446 0.0000 -5051.8146 -5104.5006 308102.3660 -5051.8146 -5104.5006 BRACKET: 0.000643662 27.6143 -32570.1 -75.9881 111246 ENERGY: 743 3255.0246 3237.0387 1757.2317 34.8542 -114952.3652 8395.1386 0.0000 0.0000 0.0000 -98273.0773 0.0000 -98273.0773 -98273.0773 0.0000 -5043.4255 -5101.7448 308102.3660 -5043.4255 -5101.7448 BRACKET: 0.000195831 2.38956 -32570.1 -75.9881 11007.1 ENERGY: 744 3255.0740 3239.9074 1757.2435 34.7547 -114953.0103 8392.6869 0.0000 0.0000 0.0000 -98273.3438 0.0000 -98273.3438 -98273.3438 0.0000 -5050.9548 -5104.2307 308102.3660 -5050.9548 -5104.2307 BRACKET: 0.000151048 2.38956 -32570.1 -75.9881 1031.99 ENERGY: 745 3255.0923 3240.1761 1757.2447 34.7457 -114953.0686 8392.4653 0.0000 0.0000 0.0000 -98273.3445 0.0000 -98273.3445 -98273.3445 0.0000 -5051.6666 -5104.4539 308102.3660 -5051.6666 -5104.4539 BRACKET: 0.000146924 2.38956 -32570.1 -75.9881 113.633 ENERGY: 746 3255.0953 3240.2175 1757.2449 34.7444 -114953.0780 8392.4313 0.0000 0.0000 0.0000 -98273.3447 0.0000 -98273.3447 -98273.3447 0.0000 -5051.7770 -5104.4888 308102.3660 -5051.7770 -5104.4888 BRACKET: 8.51603e-07 0.000214747 -75.9881 -27.5846 113.633 ENERGY: 747 3255.0950 3240.2133 1757.2449 34.7445 -114953.0771 8392.4347 0.0000 0.0000 0.0000 -98273.3447 0.0000 -98273.3447 -98273.3447 0.0000 -5051.7660 -5104.4854 308102.3660 -5051.7660 -5104.4854 BRACKET: 2.80777e-07 0.000152685 -75.9881 -27.5846 -13.4627 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 17.0006 ENERGY: 748 3261.6158 3224.9907 1756.8560 35.0858 -114997.6204 8402.0640 0.0000 0.0000 0.0000 -98317.0082 0.0000 -98317.0082 -98317.0082 0.0000 -5096.9643 -5111.3582 308102.3660 -5096.9643 -5111.3582 ENERGY: 749 3282.4151 3213.9963 1756.6557 35.6085 -115042.4270 8415.6780 0.0000 0.0000 0.0000 -98338.0733 0.0000 -98338.0733 -98338.0733 0.0000 -5162.8306 -5115.1047 308102.3660 -5162.8306 -5115.1047 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 3367.3585 3204.7002 1756.8220 37.1995 -115132.8911 8455.1384 0.0000 0.0000 0.0000 -98311.6726 0.0000 -98311.6726 -98311.6726 0.0000 -5356.5232 -5113.0773 308102.3660 -5356.5232 -5113.0773 BRACKET: 0.000968882 26.4008 -100293 -30120.3 112487 ENERGY: 751 3295.5789 3210.6095 1756.6278 35.8852 -115061.5218 8422.6741 0.0000 0.0000 0.0000 -98340.1462 0.0000 -98340.1462 -98340.1462 0.0000 -5197.0220 -5115.7465 308102.3660 -5197.0220 -5115.7465 BRACKET: 0.000645921 28.4737 -30120.3 -155.648 112487 ENERGY: 752 3301.1298 3209.5455 1756.6261 35.9962 -115068.6275 8425.4594 0.0000 0.0000 0.0000 -98339.8705 0.0000 -98339.8705 -98339.8705 0.0000 -5210.6702 -5115.8422 308102.3660 -5210.6702 -5115.8422 BRACKET: 0.000187912 2.07292 -30120.3 -155.648 11007.7 ENERGY: 753 3296.1179 3210.4984 1756.6274 35.8961 -115062.2315 8422.9481 0.0000 0.0000 0.0000 -98340.1438 0.0000 -98340.1438 -98340.1438 0.0000 -5198.3629 -5115.7588 308102.3660 -5198.3629 -5115.7588 BRACKET: 0.000142111 2.07292 -30120.3 -155.648 959.778 ENERGY: 754 3295.6437 3210.5960 1756.6277 35.8865 -115061.6073 8422.7071 0.0000 0.0000 0.0000 -98340.1463 0.0000 -98340.1463 -98340.1463 0.0000 -5197.1833 -5115.7481 308102.3660 -5197.1833 -5115.7481 BRACKET: 5.08899e-06 0.00253129 -155.648 -21.3159 959.778 ENERGY: 755 3295.6910 3210.5862 1756.6277 35.8874 -115061.6705 8422.7311 0.0000 0.0000 0.0000 -98340.1470 0.0000 -98340.1470 -98340.1470 0.0000 -5197.3022 -5115.7504 308102.3660 -5197.3022 -5115.7504 BRACKET: 4.47601e-06 0.00323615 -21.3159 76.7842 959.778 ENERGY: 756 3295.6862 3210.5872 1756.6277 35.8873 -115061.6642 8422.7287 0.0000 0.0000 0.0000 -98340.1470 0.0000 -98340.1470 -98340.1470 0.0000 -5197.2905 -5115.7503 308102.3660 -5197.2905 -5115.7503 BRACKET: 4.07316e-06 0.00323615 66.9736 76.7842 959.778 ENERGY: 757 3295.6891 3210.5866 1756.6277 35.8874 -115061.6680 8422.7302 0.0000 0.0000 0.0000 -98340.1470 0.0000 -98340.1470 -98340.1470 0.0000 -5197.2976 -5115.7504 308102.3660 -5197.2976 -5115.7504 BRACKET: 4.04612e-06 0.00323615 72.8998 76.7842 959.778 ENERGY: 758 3295.6908 3210.5863 1756.6277 35.8874 -115061.6702 8422.7310 0.0000 0.0000 0.0000 -98340.1470 0.0000 -98340.1470 -98340.1470 0.0000 -5197.3018 -5115.7504 308102.3660 -5197.3018 -5115.7504 BRACKET: 4.03018e-06 0.00323615 76.3953 76.7842 959.778 ENERGY: 759 3295.6910 3210.5862 1756.6277 35.8874 -115061.6704 8422.7311 0.0000 0.0000 0.0000 -98340.1470 0.0000 -98340.1470 -98340.1470 0.0000 -5197.3022 -5115.7504 308102.3660 -5197.3022 -5115.7504 BRACKET: 4.02858e-06 0.00323615 76.7458 76.7842 959.778 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 3295.6910 3210.5862 1756.6277 35.8874 -115061.6705 8422.7311 0.0000 0.0000 0.0000 -98340.1470 0.0000 -98340.1470 -98340.1470 0.0000 -5197.3022 -5115.7504 308102.3660 -5197.3022 -5115.7504 BRACKET: 1.77139e-10 1.2588e-05 76.7458 76.7797 76.7842 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 16.894 ENERGY: 761 3324.0581 3206.8746 1756.1576 35.8449 -115138.3496 8432.1848 0.0000 0.0000 0.0000 -98383.2296 0.0000 -98383.2296 -98383.2296 0.0000 -5304.2150 -5119.3339 308102.3660 -5304.2150 -5119.3339 ENERGY: 762 3366.2881 3207.2876 1755.8851 35.9968 -115215.3665 8445.5565 0.0000 0.0000 0.0000 -98404.3524 0.0000 -98404.3524 -98404.3524 0.0000 -5431.6248 -5119.8270 308102.3660 -5431.6248 -5119.8270 ENERGY: 763 3493.0532 3220.5230 1755.9346 36.8832 -115370.3582 8484.3153 0.0000 0.0000 0.0000 -98379.6488 0.0000 -98379.6488 -98379.6488 0.0000 -5747.7312 -5111.2279 308102.3660 -5747.7312 -5111.2279 BRACKET: 0.000959033 24.7036 -100515 -31452.9 109461 ENERGY: 764 3389.7862 3208.8157 1755.8272 36.1282 -115250.0198 8452.8471 0.0000 0.0000 0.0000 -98406.6156 0.0000 -98406.6156 -98406.6156 0.0000 -5495.4279 -5119.0033 308102.3660 -5495.4279 -5119.0033 BRACKET: 0.000639355 26.9668 -31452.9 -195.653 109461 ENERGY: 765 3398.5693 3209.5377 1755.8164 36.1826 -115262.0206 8455.5549 0.0000 0.0000 0.0000 -98406.3595 0.0000 -98406.3595 -98406.3595 0.0000 -5518.4520 -5118.5805 308102.3660 -5518.4520 -5118.5805 BRACKET: 0.000193043 2.26317 -31452.9 -195.653 10653.3 ENERGY: 766 3390.6492 3208.8834 1755.8259 36.1334 -115251.2186 8453.1135 0.0000 0.0000 0.0000 -98406.6133 0.0000 -98406.6133 -98406.6133 0.0000 -5497.7068 -5118.9631 308102.3660 -5497.7068 -5118.9631 BRACKET: 0.000148412 2.26317 -31452.9 -195.653 888.166 ENERGY: 767 3389.9128 3208.8256 1755.8270 36.1289 -115250.1957 8452.8862 0.0000 0.0000 0.0000 -98406.6153 0.0000 -98406.6153 -98406.6153 0.0000 -5495.7620 -5118.9970 308102.3660 -5495.7620 -5118.9970 BRACKET: 0.000144182 2.26317 -31452.9 -195.653 -36.3762 ENERGY: 768 3389.8067 3208.8173 1755.8271 36.1283 -115250.0483 8452.8534 0.0000 0.0000 0.0000 -98406.6155 0.0000 -98406.6155 -98406.6155 0.0000 -5495.4820 -5119.0022 308102.3660 -5495.4820 -5119.0022 BRACKET: 0.000143571 2.26317 -31452.9 -195.653 -169.799 ENERGY: 769 3389.7882 3208.8158 1755.8272 36.1282 -115250.0226 8452.8477 0.0000 0.0000 0.0000 -98406.6155 0.0000 -98406.6155 -98406.6155 0.0000 -5495.4332 -5119.0031 308102.3660 -5495.4332 -5119.0031 BRACKET: 0.000143465 2.26317 -31452.9 -195.653 -193.067 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 3389.7864 3208.8157 1755.8272 36.1282 -115250.0201 8452.8471 0.0000 0.0000 0.0000 -98406.6156 0.0000 -98406.6156 -98406.6156 0.0000 -5495.4284 -5119.0033 308102.3660 -5495.4284 -5119.0033 BRACKET: 0.000143454 2.26317 -31452.9 -195.653 -195.395 ENERGY: 771 3389.7862 3208.8157 1755.8272 36.1282 -115250.0199 8452.8471 0.0000 0.0000 0.0000 -98406.6156 0.0000 -98406.6156 -98406.6156 0.0000 -5495.4280 -5119.0033 308102.3660 -5495.4280 -5119.0033 BRACKET: 1.18292e-09 3.49517e-05 -195.653 -195.627 -195.395 ENERGY: 772 3389.7862 3208.8157 1755.8272 36.1282 -115250.0199 8452.8471 0.0000 0.0000 0.0000 -98406.6156 0.0000 -98406.6156 -98406.6156 0.0000 -5495.4280 -5119.0033 308102.3660 -5495.4280 -5119.0033 BRACKET: 2.24755e-10 1.0244e-05 -195.653 -195.627 -195.605 ENERGY: 773 3389.7862 3208.8157 1755.8272 36.1282 -115250.0198 8452.8471 0.0000 0.0000 0.0000 -98406.6156 0.0000 -98406.6156 -98406.6156 0.0000 -5495.4280 -5119.0033 308102.3660 -5495.4280 -5119.0033 BRACKET: 1.28938e-10 2.048e-05 -195.653 -195.627 -195.625 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 17.1407 ENERGY: 774 3393.9521 3207.9171 1755.2530 35.8176 -115303.1796 8460.8087 0.0000 0.0000 0.0000 -98449.4312 0.0000 -98449.4312 -98449.4312 0.0000 -5509.6860 -5111.9173 308102.3660 -5509.6860 -5111.9173 ENERGY: 775 3412.0309 3211.1065 1754.8789 35.7105 -115356.6837 8472.7728 0.0000 0.0000 0.0000 -98470.1841 0.0000 -98470.1841 -98470.1841 0.0000 -5544.6806 -5101.6995 308102.3660 -5544.6806 -5101.6995 ENERGY: 776 3490.2172 3229.7670 1754.7330 36.1067 -115464.7827 8508.9548 0.0000 0.0000 0.0000 -98445.0039 0.0000 -98445.0039 -98445.0039 0.0000 -5676.8020 -5071.7227 308102.3660 -5676.8020 -5071.7227 BRACKET: 0.00094146 25.1803 -101302 -30913.7 111616 ENERGY: 777 3424.2562 3213.7721 1754.7787 35.7275 -115380.0802 8479.2445 0.0000 0.0000 0.0000 -98472.3012 0.0000 -98472.3012 -98472.3012 0.0000 -5566.3851 -5096.2699 308102.3660 -5566.3851 -5096.2699 BRACKET: 0.00062764 27.2974 -30913.7 -134.977 111616 ENERGY: 778 3429.2999 3214.9201 1754.7520 35.7430 -115388.5189 8481.7605 0.0000 0.0000 0.0000 -98472.0434 0.0000 -98472.0434 -98472.0434 0.0000 -5575.1616 -5094.1841 308102.3660 -5575.1616 -5094.1841 BRACKET: 0.000185682 2.11709 -30913.7 -134.977 10959 ENERGY: 779 3424.7451 3213.8824 1754.7758 35.7288 -115380.9255 8479.4916 0.0000 0.0000 0.0000 -98472.3017 0.0000 -98472.3017 -98472.3017 0.0000 -5567.2427 -5096.0677 308102.3660 -5567.2427 -5096.0677 BRACKET: 4.91064e-05 0.258287 -134.977 973.724 10959 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 3424.5223 3213.8321 1754.7771 35.7282 -115380.5410 8479.3791 0.0000 0.0000 0.0000 -98472.3023 0.0000 -98472.3023 -98472.3023 0.0000 -5566.8521 -5096.1600 308102.3660 -5566.8521 -5096.1600 BRACKET: 4.91064e-06 0.00104598 -134.977 469.34 973.724 ENERGY: 781 3424.4496 3213.8157 1754.7775 35.7280 -115380.4153 8479.3424 0.0000 0.0000 0.0000 -98472.3021 0.0000 -98472.3021 -98472.3021 0.0000 -5566.7245 -5096.1899 308102.3660 -5566.7245 -5096.1899 BRACKET: 2.96425e-06 0.00057218 304.46 469.34 973.724 ENERGY: 782 3424.4965 3213.8263 1754.7772 35.7281 -115380.4968 8479.3661 0.0000 0.0000 0.0000 -98472.3026 0.0000 -98472.3026 -98472.3026 0.0000 -5566.8074 -5096.1711 308102.3660 -5566.8074 -5096.1711 BRACKET: 7.30293e-07 0.000421958 304.46 410.897 469.34 ENERGY: 783 3424.4891 3213.8246 1754.7773 35.7281 -115380.4840 8479.3623 0.0000 0.0000 0.0000 -98472.3025 0.0000 -98472.3025 -98472.3025 0.0000 -5566.7943 -5096.1741 308102.3660 -5566.7943 -5096.1741 BRACKET: 3.32953e-07 0.000281042 394.15 410.897 469.34 ENERGY: 784 3424.4950 3213.8260 1754.7773 35.7281 -115380.4943 8479.3653 0.0000 0.0000 0.0000 -98472.3026 0.0000 -98472.3026 -98472.3026 0.0000 -5566.8048 -5096.1717 308102.3660 -5566.8048 -5096.1717 BRACKET: 7.41903e-08 5.53122e-05 394.15 407.542 410.897 ENERGY: 785 3424.4941 3213.8258 1754.7773 35.7281 -115380.4928 8479.3649 0.0000 0.0000 0.0000 -98472.3027 0.0000 -98472.3027 -98472.3027 0.0000 -5566.8033 -5096.1722 308102.3660 -5566.8033 -5096.1722 BRACKET: 5.93288e-08 0.00014891 394.15 405.503 407.542 ENERGY: 786 3424.4936 3213.8256 1754.7773 35.7281 -115380.4919 8479.3646 0.0000 0.0000 0.0000 -98472.3027 0.0000 -98472.3027 -98472.3027 0.0000 -5566.8024 -5096.1724 308102.3660 -5566.8024 -5096.1724 BRACKET: 1.40536e-08 9.35977e-05 404.366 405.503 407.542 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 16.9506 ENERGY: 787 3387.0009 3214.7648 1754.2361 35.3572 -115390.5907 8484.9000 0.0000 0.0000 0.0000 -98514.3317 0.0000 -98514.3317 -98514.3317 0.0000 -5446.1457 -5085.1370 308102.3660 -5446.1457 -5085.1370 ENERGY: 788 3362.8230 3219.9142 1753.8759 35.1499 -115401.0736 8494.4206 0.0000 0.0000 0.0000 -98534.8899 0.0000 -98534.8899 -98534.8899 0.0000 -5346.0468 -5070.9280 308102.3660 -5346.0468 -5070.9280 ENERGY: 789 3354.1607 3242.8458 1753.6994 35.2277 -115423.1675 8525.6453 0.0000 0.0000 0.0000 -98511.5884 0.0000 -98511.5884 -98511.5884 0.0000 -5207.2384 -5032.6917 308102.3660 -5207.2384 -5032.6917 BRACKET: 0.000934403 23.3015 -100459 -31585.8 106537 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 3356.1736 3223.6766 1753.7715 35.1098 -115405.9959 8500.1242 0.0000 0.0000 0.0000 -98537.1403 0.0000 -98537.1403 -98537.1403 0.0000 -5307.0505 -5063.3343 308102.3660 -5307.0505 -5063.3343 BRACKET: 0.000622935 25.5519 -31585.8 -51.6652 106537 ENERGY: 791 3354.5575 3225.1427 1753.7449 35.1040 -115407.6705 8502.2371 0.0000 0.0000 0.0000 -98536.8844 0.0000 -98536.8844 -98536.8844 0.0000 -5294.8802 -5060.6216 308102.3660 -5294.8802 -5060.6216 BRACKET: 0.00019063 2.25041 -31585.8 -51.6652 10576.9 ENERGY: 792 3355.9978 3223.8187 1753.7687 35.1090 -115406.1630 8500.3311 0.0000 0.0000 0.0000 -98537.1377 0.0000 -98537.1377 -98537.1377 0.0000 -5305.8115 -5063.0664 308102.3660 -5305.8115 -5063.0664 BRACKET: 0.000147399 2.25041 -31585.8 -51.6652 1010.97 ENERGY: 793 3356.1558 3223.6908 1753.7712 35.1097 -115406.0125 8500.1448 0.0000 0.0000 0.0000 -98537.1402 0.0000 -98537.1402 -98537.1402 0.0000 -5306.9262 -5063.3074 308102.3660 -5306.9262 -5063.3074 BRACKET: 0.000143076 2.25041 -31585.8 -51.6652 54.5971 ENERGY: 794 3356.1718 3223.6780 1753.7715 35.1098 -115405.9976 8500.1262 0.0000 0.0000 0.0000 -98537.1403 0.0000 -98537.1403 -98537.1403 0.0000 -5307.0381 -5063.3316 308102.3660 -5307.0381 -5063.3316 BRACKET: 4.80339e-07 0.000110924 -51.6652 -41.0388 54.5971 ENERGY: 795 3356.1702 3223.6793 1753.7715 35.1098 -115405.9989 8500.1281 0.0000 0.0000 0.0000 -98537.1401 0.0000 -98537.1401 -98537.1401 0.0000 -5307.0267 -5063.3289 308102.3660 -5307.0267 -5063.3289 BRACKET: 9.12644e-08 0.000166007 -51.6652 -41.0388 -31.4783 ENERGY: 796 3356.1716 3223.6781 1753.7715 35.1098 -115405.9978 8500.1264 0.0000 0.0000 0.0000 -98537.1403 0.0000 -98537.1403 -98537.1403 0.0000 -5307.0370 -5063.3314 308102.3660 -5307.0370 -5063.3314 BRACKET: 4.32305e-08 0.00018587 -41.0388 -40.0812 -31.4783 ENERGY: 797 3356.1715 3223.6783 1753.7715 35.1098 -115405.9979 8500.1266 0.0000 0.0000 0.0000 -98537.1403 0.0000 -98537.1403 -98537.1403 0.0000 -5307.0360 -5063.3311 308102.3660 -5307.0360 -5063.3311 BRACKET: 8.2138e-09 1.98628e-05 -41.0388 -40.0812 -39.2205 ENERGY: 798 3356.1716 3223.6782 1753.7715 35.1098 -115405.9978 8500.1264 0.0000 0.0000 0.0000 -98537.1403 0.0000 -98537.1403 -98537.1403 0.0000 -5307.0369 -5063.3313 308102.3660 -5307.0369 -5063.3313 BRACKET: 3.89075e-09 1.87384e-05 -40.0812 -39.9943 -39.2205 ENERGY: 799 3356.1716 3223.6782 1753.7715 35.1098 -115405.9978 8500.1264 0.0000 0.0000 0.0000 -98537.1403 0.0000 -98537.1403 -98537.1403 0.0000 -5307.0368 -5063.3313 308102.3660 -5307.0368 -5063.3313 BRACKET: 7.39242e-10 1.50038e-05 -40.0812 -39.9943 -39.9178 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 16.8478 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 3311.2203 3230.5562 1753.3226 34.7510 -115412.8071 8504.5496 0.0000 0.0000 0.0000 -98578.4073 0.0000 -98578.4073 -98578.4073 0.0000 -5163.0816 -5053.9769 308102.3660 -5163.0816 -5053.9769 ENERGY: 801 3279.8768 3241.4669 1753.0589 34.5711 -115419.9592 8512.9022 0.0000 0.0000 0.0000 -98598.0833 0.0000 -98598.0833 -98598.0833 0.0000 -5039.5349 -5041.5631 308102.3660 -5039.5349 -5041.5631 ENERGY: 802 3257.7648 3275.4003 1753.0870 34.7475 -115435.3040 8541.6233 0.0000 0.0000 0.0000 -98572.6811 0.0000 -98572.6811 -98572.6811 0.0000 -4853.5311 -5007.3982 308102.3660 -4853.5311 -5007.3982 BRACKET: 0.000927545 25.4022 -98551.3 -28784.6 111153 ENERGY: 803 3270.9013 3247.1357 1753.0042 34.5489 -115423.0086 8517.4992 0.0000 0.0000 0.0000 -98599.9192 0.0000 -98599.9192 -98599.9192 0.0000 -4994.5588 -5035.5469 308102.3660 -4994.5588 -5035.5469 BRACKET: 0.000618363 27.2381 -28784.6 -35.2245 111153 ENERGY: 804 3268.0544 3249.5036 1752.9914 34.5485 -115424.2023 8519.4525 0.0000 0.0000 0.0000 -98599.6519 0.0000 -98599.6519 -98599.6519 0.0000 -4978.1528 -5033.0932 308102.3660 -4978.1528 -5033.0932 BRACKET: 0.000176483 1.8359 -28784.6 -35.2245 11051.7 ENERGY: 805 3270.6013 3247.3679 1753.0027 34.5487 -115423.1286 8517.6900 0.0000 0.0000 0.0000 -98599.9181 0.0000 -98599.9181 -98599.9181 0.0000 -4992.8967 -5035.3067 308102.3660 -4992.8967 -5035.3067 BRACKET: 0.000132295 1.8359 -28784.6 -35.2245 1073.31 ENERGY: 806 3270.8712 3247.1589 1753.0040 34.5489 -115423.0205 8517.5182 0.0000 0.0000 0.0000 -98599.9192 0.0000 -98599.9192 -98599.9192 0.0000 -4994.3921 -5035.5227 308102.3660 -4994.3921 -5035.5227 BRACKET: 0.000127876 1.8359 -28784.6 -35.2245 75.6413 ENERGY: 807 3270.8908 3247.1438 1753.0041 34.5489 -115423.0125 8517.5058 0.0000 0.0000 0.0000 -98599.9190 0.0000 -98599.9190 -98599.9190 0.0000 -4994.5005 -5035.5381 308102.3660 -4994.5005 -5035.5381 BRACKET: 0.000127556 1.8359 -28784.6 -35.2245 3.32057 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 16.0993 ENERGY: 808 3259.0374 3261.8283 1752.5643 34.3943 -115470.7218 8522.8367 0.0000 0.0000 0.0000 -98640.0608 0.0000 -98640.0608 -98640.0608 0.0000 -4966.1961 -5042.0970 308102.3660 -4966.1961 -5042.0970 ENERGY: 809 3259.8414 3280.4412 1752.3197 34.4540 -115518.8027 8531.9247 0.0000 0.0000 0.0000 -98659.8216 0.0000 -98659.8216 -98659.8216 0.0000 -4957.3773 -5045.7516 308102.3660 -4957.3773 -5045.7516 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 3299.6440 3329.4791 1752.4168 35.2156 -115616.0576 8561.5958 0.0000 0.0000 0.0000 -98637.7063 0.0000 -98637.7063 -98637.7063 0.0000 -4997.9439 -5044.0399 308102.3660 -4997.9439 -5044.0399 BRACKET: 0.000937447 22.1153 -95877.8 -30521.9 101720 ENERGY: 811 3264.5114 3290.3933 1752.2726 34.5543 -115541.1972 8537.4209 0.0000 0.0000 0.0000 -98662.0447 0.0000 -98662.0447 -98662.0447 0.0000 -4959.8851 -5046.4477 308102.3660 -4959.8851 -5046.4477 BRACKET: 0.000624965 24.3384 -30521.9 -118.467 101720 ENERGY: 812 3266.6643 3293.8827 1752.2663 34.5977 -115548.6409 8539.4266 0.0000 0.0000 0.0000 -98661.8033 0.0000 -98661.8033 -98661.8033 0.0000 -4961.6255 -5046.5248 308102.3660 -4961.6255 -5046.5248 BRACKET: 0.000192735 2.22306 -30521.9 -118.467 9996.18 ENERGY: 813 3264.7131 3290.7380 1752.2718 34.5584 -115541.9412 8537.6174 0.0000 0.0000 0.0000 -98662.0425 0.0000 -98662.0425 -98662.0425 0.0000 -4960.0388 -5046.4588 308102.3660 -4960.0388 -5046.4588 BRACKET: 0.000149512 2.22306 -30521.9 -118.467 892.398 ENERGY: 814 3264.5318 3290.4283 1752.2726 34.5547 -115541.2728 8537.4409 0.0000 0.0000 0.0000 -98662.0446 0.0000 -98662.0446 -98662.0446 0.0000 -4959.9003 -5046.4486 308102.3660 -4959.9003 -5046.4486 BRACKET: 0.000145198 2.22306 -30521.9 -118.467 -15.5579 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 15.9826 ENERGY: 815 3281.4651 3308.1527 1751.8239 34.6547 -115621.9953 8544.6003 0.0000 0.0000 0.0000 -98701.2987 0.0000 -98701.2987 -98701.2987 0.0000 -5048.4137 -5071.5746 308102.3660 -5048.4137 -5071.5746 ENERGY: 816 3311.1674 3329.9499 1751.5641 34.9380 -115703.1511 8555.5589 0.0000 0.0000 0.0000 -98719.9727 0.0000 -98719.9727 -98719.9727 0.0000 -5156.2123 -5093.8035 308102.3660 -5156.2123 -5093.8035 ENERGY: 817 3409.4583 3385.7886 1751.6114 36.0543 -115866.7332 8589.0937 0.0000 0.0000 0.0000 -98694.7268 0.0000 -98694.7268 -98694.7268 0.0000 -5429.4056 -5129.2314 308102.3660 -5429.4056 -5129.2314 BRACKET: 0.000929139 25.2459 -93604.6 -26854.3 109040 ENERGY: 818 3326.5352 3339.7388 1751.5134 35.1014 -115735.5003 8560.9773 0.0000 0.0000 0.0000 -98721.6342 0.0000 -98721.6342 -98721.6342 0.0000 -5204.3530 -5101.7987 308102.3660 -5204.3530 -5101.7987 BRACKET: 0.000619426 26.9074 -26854.3 -150.516 109040 ENERGY: 819 3333.3153 3343.8714 1751.5013 35.1755 -115748.5741 8563.3367 0.0000 0.0000 0.0000 -98721.3739 0.0000 -98721.3739 -98721.3739 0.0000 -5224.6403 -5104.8933 308102.3660 -5224.6403 -5104.8933 BRACKET: 0.000172655 1.66148 -26854.3 -150.516 10660.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 3327.1982 3340.1474 1751.5120 35.1086 -115736.8079 8561.2087 0.0000 0.0000 0.0000 -98721.6330 0.0000 -98721.6330 -98721.6330 0.0000 -5206.3606 -5102.1126 308102.3660 -5206.3606 -5102.1126 BRACKET: 0.000127978 1.66148 -26854.3 -150.516 929.681 ENERGY: 821 3326.6615 3339.8168 1751.5131 35.1028 -115735.7501 8561.0214 0.0000 0.0000 0.0000 -98721.6346 0.0000 -98721.6346 -98721.6346 0.0000 -5204.7362 -5101.8590 308102.3660 -5204.7362 -5101.8590 BRACKET: 4.96412e-06 0.00157779 -150.516 55.6949 929.681 ENERGY: 822 3326.6489 3339.8090 1751.5131 35.1026 -115735.7252 8561.0170 0.0000 0.0000 0.0000 -98721.6346 0.0000 -98721.6346 -98721.6346 0.0000 -5204.6980 -5101.8530 308102.3660 -5204.6980 -5101.8530 BRACKET: 9.47732e-07 0.000403494 -150.516 35.0759 55.6949 ENERGY: 823 3326.6375 3339.8020 1751.5132 35.1025 -115735.7024 8561.0130 0.0000 0.0000 0.0000 -98721.6342 0.0000 -98721.6342 -98721.6342 0.0000 -5204.6629 -5101.8470 308102.3660 -5204.6629 -5101.8470 BRACKET: 1.80069e-07 0.000394329 16.4993 35.0759 55.6949 ENERGY: 824 3326.6478 3339.8083 1751.5131 35.1026 -115735.7230 8561.0166 0.0000 0.0000 0.0000 -98721.6346 0.0000 -98721.6346 -98721.6346 0.0000 -5204.6945 -5101.8525 308102.3660 -5204.6945 -5101.8525 BRACKET: 1.03303e-07 3.53504e-05 33.2189 35.0759 55.6949 ENERGY: 825 3326.6488 3339.8089 1751.5131 35.1026 -115735.7250 8561.0169 0.0000 0.0000 0.0000 -98721.6346 0.0000 -98721.6346 -98721.6346 0.0000 -5204.6976 -5101.8530 308102.3660 -5204.6976 -5101.8530 BRACKET: 9.56262e-08 3.53504e-05 34.8898 35.0759 55.6949 ENERGY: 826 3326.6489 3339.8090 1751.5131 35.1026 -115735.7252 8561.0170 0.0000 0.0000 0.0000 -98721.6346 0.0000 -98721.6346 -98721.6346 0.0000 -5204.6979 -5101.8530 308102.3660 -5204.6979 -5101.8530 BRACKET: 9.48585e-08 3.53504e-05 35.0562 35.0759 55.6949 ENERGY: 827 3326.6489 3339.8090 1751.5131 35.1026 -115735.7252 8561.0170 0.0000 0.0000 0.0000 -98721.6346 0.0000 -98721.6346 -98721.6346 0.0000 -5204.6980 -5101.8530 308102.3660 -5204.6980 -5101.8530 BRACKET: 9.47818e-08 3.53504e-05 35.0728 35.0759 55.6949 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 15.9194 ENERGY: 828 3335.1221 3349.4354 1751.1424 35.1146 -115799.1745 8567.6231 0.0000 0.0000 0.0000 -98760.7369 0.0000 -98760.7369 -98760.7369 0.0000 -5267.2401 -5119.7021 308102.3660 -5267.2401 -5119.7021 ENERGY: 829 3355.7698 3362.7395 1750.9468 35.2761 -115863.0403 8578.0251 0.0000 0.0000 0.0000 -98780.2831 0.0000 -98780.2831 -98780.2831 0.0000 -5348.8546 -5134.5298 308102.3660 -5348.8546 -5134.5298 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 3433.9608 3400.4293 1751.0801 36.0472 -115992.0323 8610.4237 0.0000 0.0000 0.0000 -98760.0911 0.0000 -98760.0911 -98760.0911 0.0000 -5569.1850 -5154.9411 308102.3660 -5569.1850 -5154.9411 BRACKET: 0.000920186 20.1921 -95634.8 -31706.4 98079 ENERGY: 831 3370.3747 3370.6155 1750.9147 35.4099 -115894.5296 8584.5318 0.0000 0.0000 0.0000 -98782.6829 0.0000 -98782.6829 -98782.6829 0.0000 -5395.8665 -5140.6892 308102.3660 -5395.8665 -5140.6892 BRACKET: 0.000613457 22.5918 -31706.4 -143.327 98079 ENERGY: 832 3375.4628 3373.2172 1750.9134 35.4584 -115904.2396 8586.7206 0.0000 0.0000 0.0000 -98782.4673 0.0000 -98782.4673 -98782.4673 0.0000 -5411.2536 -5142.4382 308102.3660 -5411.2536 -5142.4382 BRACKET: 0.000196792 2.39977 -31706.4 -143.327 9598.22 ENERGY: 833 3370.8709 3370.8719 1750.9144 35.4146 -115895.5011 8584.7467 0.0000 0.0000 0.0000 -98782.6825 0.0000 -98782.6825 -98782.6825 0.0000 -5397.3872 -5140.8688 308102.3660 -5397.3872 -5140.8688 BRACKET: 0.000155125 2.39977 -31706.4 -143.327 830.115 ENERGY: 834 3370.5359 3370.6989 1750.9146 35.4115 -115894.8458 8584.6017 0.0000 0.0000 0.0000 -98782.6832 0.0000 -98782.6832 -98782.6832 0.0000 -5396.3611 -5140.7477 308102.3660 -5396.3611 -5140.7477 BRACKET: 4.62961e-06 0.00071596 -143.327 173.558 830.115 ENERGY: 835 3370.5020 3370.6814 1750.9147 35.4111 -115894.7791 8584.5870 0.0000 0.0000 0.0000 -98782.6830 0.0000 -98782.6830 -98782.6830 0.0000 -5396.2567 -5140.7350 308102.3660 -5396.2567 -5140.7350 BRACKET: 3.43932e-06 0.00071596 106.916 173.558 830.115 ENERGY: 836 3370.5325 3370.6971 1750.9146 35.4114 -115894.8392 8584.6002 0.0000 0.0000 0.0000 -98782.6833 0.0000 -98782.6833 -98782.6833 0.0000 -5396.3508 -5140.7466 308102.3660 -5396.3508 -5140.7466 BRACKET: 3.16934e-07 0.000338076 106.916 166.898 173.558 ENERGY: 837 3370.5295 3370.6956 1750.9146 35.4114 -115894.8333 8584.5989 0.0000 0.0000 0.0000 -98782.6833 0.0000 -98782.6833 -98782.6833 0.0000 -5396.3415 -5140.7455 308102.3660 -5396.3415 -5140.7455 BRACKET: 2.8524e-07 0.00038347 106.916 160.901 166.898 ENERGY: 838 3370.5267 3370.6941 1750.9146 35.4114 -115894.8279 8584.5977 0.0000 0.0000 0.0000 -98782.6833 0.0000 -98782.6833 -98782.6833 0.0000 -5396.3331 -5140.7445 308102.3660 -5396.3331 -5140.7445 BRACKET: 5.41956e-08 4.53941e-05 155.502 160.901 166.898 ENERGY: 839 3370.5292 3370.6954 1750.9146 35.4114 -115894.8327 8584.5988 0.0000 0.0000 0.0000 -98782.6833 0.0000 -98782.6833 -98782.6833 0.0000 -5396.3406 -5140.7454 308102.3660 -5396.3406 -5140.7454 BRACKET: 3.10912e-08 4.53941e-05 160.362 160.901 166.898 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 3370.5294 3370.6955 1750.9146 35.4114 -115894.8332 8584.5989 0.0000 0.0000 0.0000 -98782.6833 0.0000 -98782.6833 -98782.6833 0.0000 -5396.3414 -5140.7455 308102.3660 -5396.3414 -5140.7455 BRACKET: 2.87807e-08 4.53941e-05 160.847 160.901 166.898 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 16.2448 ENERGY: 841 3348.2854 3363.6979 1750.6610 35.1883 -115908.9622 8589.8196 0.0000 0.0000 0.0000 -98821.3101 0.0000 -98821.3101 -98821.3101 0.0000 -5331.6935 -5134.2175 308102.3660 -5331.6935 -5134.2175 ENERGY: 842 3338.5768 3360.6358 1750.5773 35.1425 -115923.4834 8598.8907 0.0000 0.0000 0.0000 -98839.6601 0.0000 -98839.6601 -98839.6601 0.0000 -5286.6429 -5124.6773 308102.3660 -5286.6429 -5124.6773 ENERGY: 843 3356.6897 3366.3700 1750.9202 35.5827 -115953.6818 8628.7896 0.0000 0.0000 0.0000 -98815.3294 0.0000 -98815.3294 -98815.3294 0.0000 -5255.1427 -5096.3446 308102.3660 -5255.1427 -5096.3446 BRACKET: 0.000900672 24.3307 -94884.2 -27325.4 108654 ENERGY: 844 3338.1983 3360.5170 1750.5917 35.1742 -115929.4374 8603.6428 0.0000 0.0000 0.0000 -98841.3133 0.0000 -98841.3133 -98841.3133 0.0000 -5274.0151 -5119.9641 308102.3660 -5274.0151 -5119.9641 BRACKET: 0.000600448 25.9839 -27325.4 -67.3176 108654 ENERGY: 845 3338.6096 3360.6475 1750.6050 35.1947 -115931.8131 8605.7034 0.0000 0.0000 0.0000 -98841.0529 0.0000 -98841.0529 -98841.0529 0.0000 -5269.8821 -5117.9539 308102.3660 -5269.8821 -5117.9539 BRACKET: 0.00016887 1.6532 -27325.4 -67.3176 10755.7 ENERGY: 846 3338.2250 3360.5255 1750.5928 35.1760 -115929.6747 8603.8444 0.0000 0.0000 0.0000 -98841.3109 0.0000 -98841.3109 -98841.3109 0.0000 -5273.5797 -5119.7670 308102.3660 -5273.5797 -5119.7670 BRACKET: 0.000125712 1.6532 -27325.4 -67.3176 1014.63 ENERGY: 847 3338.2008 3360.5178 1750.5918 35.1744 -115929.4605 8603.6630 0.0000 0.0000 0.0000 -98841.3127 0.0000 -98841.3127 -98841.3127 0.0000 -5273.9704 -5119.9435 308102.3660 -5273.9704 -5119.9435 BRACKET: 0.000121396 1.6532 -27325.4 -67.3176 40.8694 ENERGY: 848 3338.1985 3360.5171 1750.5917 35.1742 -115929.4397 8603.6449 0.0000 0.0000 0.0000 -98841.3133 0.0000 -98841.3133 -98841.3133 0.0000 -5274.0106 -5119.9620 308102.3660 -5274.0106 -5119.9620 BRACKET: 0.000120965 1.6532 -27325.4 -67.3176 -56.4991 ENERGY: 849 3338.1983 3360.5170 1750.5917 35.1742 -115929.4376 8603.6430 0.0000 0.0000 0.0000 -98841.3133 0.0000 -98841.3133 -98841.3133 0.0000 -5274.0146 -5119.9639 308102.3660 -5274.0146 -5119.9639 BRACKET: 4.79531e-08 2.39357e-05 -67.3176 -66.2367 -56.4991 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 3338.1983 3360.5171 1750.5917 35.1742 -115929.4378 8603.6432 0.0000 0.0000 0.0000 -98841.3133 0.0000 -98841.3133 -98841.3133 0.0000 -5274.0143 -5119.9637 308102.3660 -5274.0143 -5119.9637 BRACKET: 9.1111e-09 4.54155e-06 -67.3176 -66.2367 -65.2631 ENERGY: 851 3338.1983 3360.5170 1750.5917 35.1742 -115929.4376 8603.6431 0.0000 0.0000 0.0000 -98841.3133 0.0000 -98841.3133 -98841.3133 0.0000 -5274.0146 -5119.9639 308102.3660 -5274.0146 -5119.9639 BRACKET: 4.31578e-09 8.05747e-06 -66.2367 -66.1393 -65.2631 ENERGY: 852 3338.1983 3360.5170 1750.5917 35.1742 -115929.4377 8603.6431 0.0000 0.0000 0.0000 -98841.3134 0.0000 -98841.3134 -98841.3134 0.0000 -5274.0146 -5119.9639 308102.3660 -5274.0146 -5119.9639 BRACKET: 3.8842e-09 4.62847e-05 -66.1393 -66.0519 -65.2631 ENERGY: 853 3338.1983 3360.5170 1750.5917 35.1742 -115929.4377 8603.6431 0.0000 0.0000 0.0000 -98841.3134 0.0000 -98841.3134 -98841.3134 0.0000 -5274.0145 -5119.9639 308102.3660 -5274.0145 -5119.9639 BRACKET: 7.37999e-10 3.82273e-05 -66.1393 -66.0519 -65.9729 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 15.5526 ENERGY: 854 3304.6882 3340.2341 1750.2666 34.8867 -115916.9198 8608.1453 0.0000 0.0000 0.0000 -98878.6989 0.0000 -98878.6989 -98878.6989 0.0000 -5153.4471 -5110.1222 308102.3660 -5153.4471 -5110.1222 ENERGY: 855 3283.4857 3323.6415 1750.0954 34.7857 -115904.7401 8616.3045 0.0000 0.0000 0.0000 -98896.4273 0.0000 -98896.4273 -98896.4273 0.0000 -5051.7267 -5097.4131 308102.3660 -5051.7267 -5097.4131 ENERGY: 856 3277.7770 3301.5401 1750.2154 35.1413 -115881.3292 8643.7728 0.0000 0.0000 0.0000 -98872.8827 0.0000 -98872.8827 -98872.8827 0.0000 -4904.5946 -5063.1527 308102.3660 -4904.5946 -5063.1527 BRACKET: 0.000911367 23.5446 -90671.9 -25988.4 103655 ENERGY: 857 3278.4190 3318.0194 1750.0700 34.7975 -115899.9377 8620.6181 0.0000 0.0000 0.0000 -98898.0138 0.0000 -98898.0138 -98898.0138 0.0000 -5016.1792 -5091.4898 308102.3660 -5016.1792 -5091.4898 BRACKET: 0.000607578 25.1312 -25988.4 -26.5982 103655 ENERGY: 858 3276.9496 3315.9462 1750.0668 34.8106 -115898.0377 8622.5025 0.0000 0.0000 0.0000 -98897.7621 0.0000 -98897.7621 -98897.7621 0.0000 -5002.8629 -5088.9959 308102.3660 -5002.8629 -5088.9959 BRACKET: 0.000170512 1.58658 -25988.4 -26.5982 10316.1 ENERGY: 859 3278.2580 3317.8078 1750.0695 34.7986 -115899.7480 8620.8022 0.0000 0.0000 0.0000 -98898.0119 0.0000 -98898.0119 -98898.0119 0.0000 -5014.8272 -5091.2448 308102.3660 -5014.8272 -5091.2448 BRACKET: 0.000126806 1.58658 -25988.4 -26.5982 1007.55 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 3278.4027 3317.9982 1750.0699 34.7977 -115899.9186 8620.6364 0.0000 0.0000 0.0000 -98898.0137 0.0000 -98898.0137 -98898.0137 0.0000 -5016.0435 -5091.4650 308102.3660 -5016.0435 -5091.4650 BRACKET: 0.000122435 1.58658 -25988.4 -26.5982 76.8012 ENERGY: 861 3278.4173 3318.0172 1750.0700 34.7976 -115899.9358 8620.6199 0.0000 0.0000 0.0000 -98898.0138 0.0000 -98898.0138 -98898.0138 0.0000 -5016.1657 -5091.4873 308102.3660 -5016.1657 -5091.4873 BRACKET: 0.000121998 1.58658 -25988.4 -26.5982 -16.2574 ENERGY: 862 3278.4187 3318.0190 1750.0700 34.7975 -115899.9376 8620.6184 0.0000 0.0000 0.0000 -98898.0140 0.0000 -98898.0140 -98898.0140 0.0000 -5016.1772 -5091.4896 308102.3660 -5016.1772 -5091.4896 BRACKET: 4.85629e-08 0.000149044 -26.5982 -24.8975 -16.2574 ENERGY: 863 3278.4186 3318.0188 1750.0700 34.7975 -115899.9374 8620.6185 0.0000 0.0000 0.0000 -98898.0139 0.0000 -98898.0139 -98898.0139 0.0000 -5016.1760 -5091.4894 308102.3660 -5016.1760 -5091.4894 BRACKET: 1.20441e-08 0.000146408 -26.5982 -24.8975 -24.0325 ENERGY: 864 3278.4187 3318.0190 1750.0700 34.7975 -115899.9376 8620.6184 0.0000 0.0000 0.0000 -98898.0140 0.0000 -98898.0140 -98898.0140 0.0000 -5016.1771 -5091.4895 308102.3660 -5016.1771 -5091.4895 BRACKET: 4.05764e-09 5.57041e-05 -24.8975 -24.8097 -24.0325 ENERGY: 865 3278.4187 3318.0190 1750.0700 34.7975 -115899.9375 8620.6184 0.0000 0.0000 0.0000 -98898.0140 0.0000 -98898.0140 -98898.0140 0.0000 -5016.1770 -5091.4895 308102.3660 -5016.1770 -5091.4895 BRACKET: 7.70951e-10 3.9665e-05 -24.8975 -24.8097 -24.7322 ENERGY: 866 3278.4187 3318.0190 1750.0700 34.7975 -115899.9375 8620.6184 0.0000 0.0000 0.0000 -98898.0140 0.0000 -98898.0140 -98898.0140 0.0000 -5016.1771 -5091.4895 308102.3660 -5016.1771 -5091.4895 BRACKET: 4.42282e-10 2.70005e-05 -24.8975 -24.8097 -24.8026 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 15.2096 ENERGY: 867 3270.0298 3298.1578 1749.5965 34.6055 -115913.3536 8626.0643 0.0000 0.0000 0.0000 -98934.8998 0.0000 -98934.8998 -98934.8998 0.0000 -4989.8735 -5095.5594 308102.3660 -4989.8735 -5095.5594 ENERGY: 868 3273.0592 3281.9452 1749.2695 34.5740 -115927.0997 8635.0267 0.0000 0.0000 0.0000 -98953.2251 0.0000 -98953.2251 -98953.2251 0.0000 -4981.9264 -5096.8749 308102.3660 -4981.9264 -5096.8749 ENERGY: 869 3313.5435 3260.4743 1749.0556 34.9920 -115955.5176 8663.6757 0.0000 0.0000 0.0000 -98933.7764 0.0000 -98933.7764 -98933.7764 0.0000 -5020.7825 -5090.8817 308102.3660 -5020.7825 -5090.8817 BRACKET: 0.000910416 19.4486 -90974.5 -29694.9 94096.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 3278.5900 3275.4471 1749.1644 34.6160 -115933.8222 8640.6023 0.0000 0.0000 0.0000 -98955.4024 0.0000 -98955.4024 -98955.4024 0.0000 -4984.6104 -5096.4927 308102.3660 -4984.6104 -5096.4927 BRACKET: 0.000606944 21.626 -29694.9 -108.559 94096.3 ENERGY: 871 3280.8880 3273.5704 1749.1382 34.6370 -115935.9576 8642.5350 0.0000 0.0000 0.0000 -98955.1889 0.0000 -98955.1889 -98955.1889 0.0000 -4986.3304 -5096.2291 308102.3660 -4986.3304 -5096.2291 BRACKET: 0.000192062 2.17732 -29694.9 -108.559 9255.36 ENERGY: 872 3278.8079 3275.2557 1749.1616 34.6179 -115934.0335 8640.7918 0.0000 0.0000 0.0000 -98955.3986 0.0000 -98955.3986 -98955.3986 0.0000 -4984.7606 -5096.4665 308102.3660 -4984.7606 -5096.4665 BRACKET: 0.000150573 2.17732 -29694.9 -108.559 827.391 ENERGY: 873 3278.6117 3275.4280 1749.1641 34.6162 -115933.8427 8640.6212 0.0000 0.0000 0.0000 -98955.4016 0.0000 -98955.4016 -98955.4016 0.0000 -4984.6244 -5096.4893 308102.3660 -4984.6244 -5096.4893 BRACKET: 0.000146425 2.17732 -29694.9 -108.559 -14.9767 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 15.5826 ENERGY: 874 3301.0685 3263.8322 1748.7600 34.5041 -115987.4968 8647.2076 0.0000 0.0000 0.0000 -98992.1243 0.0000 -98992.1243 -98992.1243 0.0000 -5073.1198 -5096.4836 308102.3660 -5073.1198 -5096.4836 ENERGY: 875 3335.4232 3255.8537 1748.5154 34.5352 -116041.5252 8657.3617 0.0000 0.0000 0.0000 -99009.8360 0.0000 -99009.8360 -99009.8360 0.0000 -5180.4148 -5093.7150 308102.3660 -5180.4148 -5093.7150 ENERGY: 876 3440.4458 3250.7863 1748.5051 35.0279 -116150.6376 8688.5583 0.0000 0.0000 0.0000 -98987.3143 0.0000 -98987.3143 -98987.3143 0.0000 -5451.2633 -5079.6660 308102.3660 -5451.2633 -5079.6660 BRACKET: 0.000889521 22.5217 -91915.9 -27437 104045 ENERGY: 877 3353.4063 3253.5861 1748.4604 34.5909 -116064.2833 8662.6932 0.0000 0.0000 0.0000 -99011.5465 0.0000 -99011.5465 -99011.5465 0.0000 -5230.9968 -5091.7095 308102.3660 -5230.9968 -5091.7095 BRACKET: 0.000593014 24.2322 -27437 -174.903 104045 ENERGY: 878 3360.7350 3252.8972 1748.4469 34.6185 -116072.8808 8664.8679 0.0000 0.0000 0.0000 -99011.3154 0.0000 -99011.3154 -99011.3154 0.0000 -5250.9219 -5090.8325 308102.3660 -5250.9219 -5090.8325 BRACKET: 0.000171228 1.7105 -27437 -174.903 10137.3 ENERGY: 879 3354.1255 3253.5131 1748.4589 34.5935 -116065.1427 8662.9066 0.0000 0.0000 0.0000 -99011.5452 0.0000 -99011.5452 -99011.5452 0.0000 -5232.9684 -5091.6251 308102.3660 -5232.9684 -5091.6251 BRACKET: 0.00012905 1.7105 -27437 -174.903 855.366 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 3353.5425 3253.5721 1748.4601 34.5914 -116064.4466 8662.7336 0.0000 0.0000 0.0000 -99011.5469 0.0000 -99011.5469 -99011.5469 0.0000 -5231.3709 -5091.6940 308102.3660 -5231.3709 -5091.6940 BRACKET: 4.68651e-06 0.00173993 -174.903 20.5173 855.366 ENERGY: 881 3353.5289 3253.5735 1748.4601 34.5914 -116064.4304 8662.7296 0.0000 0.0000 0.0000 -99011.5469 0.0000 -99011.5469 -99011.5469 0.0000 -5231.3336 -5091.6957 308102.3660 -5231.3336 -5091.6957 BRACKET: 8.89029e-07 0.000445138 -174.903 0.968544 20.5173 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 15.0605 ENERGY: 882 3375.0930 3246.2511 1748.2722 34.5487 -116119.9453 8668.4607 0.0000 0.0000 0.0000 -99047.3196 0.0000 -99047.3196 -99047.3196 0.0000 -5309.9330 -5075.8098 308102.3660 -5309.9330 -5075.8098 ENERGY: 883 3408.1655 3242.4754 1748.2501 34.6741 -116175.8048 8677.5954 0.0000 0.0000 0.0000 -99064.6442 0.0000 -99064.6442 -99064.6442 0.0000 -5406.7909 -5057.3505 308102.3660 -5406.7909 -5057.3505 ENERGY: 884 3509.2990 3245.5968 1748.7034 35.4300 -116288.5196 8706.2401 0.0000 0.0000 0.0000 -99043.2502 0.0000 -99043.2502 -99043.2502 0.0000 -5655.2121 -5012.5802 308102.3660 -5655.2121 -5012.5802 BRACKET: 0.000895561 21.3941 -88983 -26944.1 99157.1 ENERGY: 885 3425.9137 3241.9444 1748.2915 34.7795 -116199.8841 8682.5697 0.0000 0.0000 0.0000 -99066.3853 0.0000 -99066.3853 -99066.3853 0.0000 -5453.9661 -5048.6395 308102.3660 -5453.9661 -5048.6395 BRACKET: 0.00059704 23.1351 -26944.1 -141.182 99157.1 ENERGY: 886 3432.9459 3241.9139 1748.3143 34.8258 -116208.7077 8684.5494 0.0000 0.0000 0.0000 -99066.1583 0.0000 -99066.1583 -99066.1583 0.0000 -5472.0652 -5045.3245 308102.3660 -5472.0652 -5045.3245 BRACKET: 0.000175016 1.74102 -26944.1 -141.182 9699.48 ENERGY: 887 3426.6040 3241.9374 1748.2936 34.7839 -116200.7655 8682.7638 0.0000 0.0000 0.0000 -99066.3827 0.0000 -99066.3827 -99066.3827 0.0000 -5455.7548 -5048.3100 308102.3660 -5455.7548 -5048.3100 BRACKET: 0.000132814 1.74102 -26944.1 -141.182 842.082 ENERGY: 888 3425.9856 3241.9436 1748.2917 34.7799 -116199.9762 8682.5899 0.0000 0.0000 0.0000 -99066.3854 0.0000 -99066.3854 -99066.3854 0.0000 -5454.1528 -5048.6053 308102.3660 -5454.1528 -5048.6053 BRACKET: 4.68916e-06 0.00260947 -141.182 -38.5542 842.082 ENERGY: 889 3426.0474 3241.9430 1748.2919 34.7803 -116200.0555 8682.6073 0.0000 0.0000 0.0000 -99066.3856 0.0000 -99066.3856 -99066.3856 0.0000 -5454.3134 -5048.5763 308102.3660 -5454.3134 -5048.5763 BRACKET: 4.19965e-06 0.00283834 -38.5542 49.4976 842.082 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 3426.0412 3241.9430 1748.2919 34.7803 -116200.0476 8682.6055 0.0000 0.0000 0.0000 -99066.3856 0.0000 -99066.3856 -99066.3856 0.0000 -5454.2974 -5048.5793 308102.3660 -5454.2974 -5048.5793 BRACKET: 4.19965e-07 0.000233911 -38.5542 40.6934 49.4976 ENERGY: 891 3426.0356 3241.9431 1748.2919 34.7803 -116200.0406 8682.6040 0.0000 0.0000 0.0000 -99066.3857 0.0000 -99066.3857 -99066.3857 0.0000 -5454.2832 -5048.5821 308102.3660 -5454.2832 -5048.5821 BRACKET: 3.77968e-07 0.000322958 -38.5542 32.7746 40.6934 ENERGY: 892 3426.0306 3241.9432 1748.2919 34.7802 -116200.0342 8682.6026 0.0000 0.0000 0.0000 -99066.3857 0.0000 -99066.3857 -99066.3857 0.0000 -5454.2702 -5048.5845 308102.3660 -5454.2702 -5048.5845 BRACKET: 3.40172e-07 0.000323288 -38.5542 25.641 32.7746 ENERGY: 893 3426.0261 3241.9432 1748.2919 34.7802 -116200.0284 8682.6013 0.0000 0.0000 0.0000 -99066.3857 0.0000 -99066.3857 -99066.3857 0.0000 -5454.2585 -5048.5866 308102.3660 -5454.2585 -5048.5866 BRACKET: 3.06154e-07 0.000342412 -38.5542 19.221 25.641 ENERGY: 894 3426.0221 3241.9433 1748.2919 34.7802 -116200.0234 8682.6002 0.0000 0.0000 0.0000 -99066.3859 0.0000 -99066.3859 -99066.3859 0.0000 -5454.2482 -5048.5888 308102.3660 -5454.2482 -5048.5888 BRACKET: 2.75539e-07 0.000527954 -38.5542 13.445 19.221 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 15.2695 ENERGY: 895 3415.9144 3232.7821 1748.2547 34.9701 -116220.8153 8687.0772 0.0000 0.0000 0.0000 -99101.8169 0.0000 -99101.8169 -99101.8169 0.0000 -5422.5881 -5032.3228 308102.3660 -5422.5881 -5032.3228 ENERGY: 896 3417.1939 3227.3516 1748.3945 35.3704 -116241.9053 8694.9982 0.0000 0.0000 0.0000 -99118.5967 0.0000 -99118.5967 -99118.5967 0.0000 -5409.4097 -5013.4798 308102.3660 -5409.4097 -5013.4798 ENERGY: 897 3453.9686 3227.6963 1749.2046 36.8049 -116284.9034 8721.3295 0.0000 0.0000 0.0000 -99095.8996 0.0000 -99095.8996 -99095.8996 0.0000 -5438.2995 -4967.8432 308102.3660 -5438.2995 -4967.8432 BRACKET: 0.00087959 22.6971 -89048.3 -25355.9 102979 ENERGY: 898 3420.8441 3226.2333 1748.4987 35.5871 -116250.3270 8699.0929 0.0000 0.0000 0.0000 -99120.0708 0.0000 -99120.0708 -99120.0708 0.0000 -5409.2853 -5005.2954 308102.3660 -5409.2853 -5005.2954 BRACKET: 0.000586393 24.1712 -25355.9 -88.7798 102979 ENERGY: 899 3422.8320 3225.9467 1748.5488 35.6844 -116253.7525 8700.9085 0.0000 0.0000 0.0000 -99119.8322 0.0000 -99119.8322 -99119.8322 0.0000 -5410.0554 -5001.8593 308102.3660 -5410.0554 -5001.8593 BRACKET: 0.000163082 1.47412 -25355.9 -88.7798 10166 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 3421.0297 3226.2003 1748.5035 35.5966 -116250.6688 8699.2704 0.0000 0.0000 0.0000 -99120.0682 0.0000 -99120.0682 -99120.0682 0.0000 -5409.3402 -5004.9542 308102.3660 -5409.3402 -5004.9542 BRACKET: 0.000120751 1.47412 -25355.9 -88.7798 936.278 ENERGY: 901 3420.8626 3226.2300 1748.4992 35.5881 -116250.3610 8699.1106 0.0000 0.0000 0.0000 -99120.0706 0.0000 -99120.0706 -99120.0706 0.0000 -5409.2902 -5005.2611 308102.3660 -5409.2902 -5005.2611 BRACKET: 0.000116518 1.47412 -25355.9 -88.7798 13.7179 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 14.8797 ENERGY: 902 3384.7746 3217.4852 1748.5298 35.9400 -116244.0468 8702.4891 0.0000 0.0000 0.0000 -99154.8281 0.0000 -99154.8281 -99154.8281 0.0000 -5288.8416 -5001.1786 308102.3660 -5288.8416 -5001.1786 ENERGY: 903 3359.8283 3212.0418 1748.7353 36.4784 -116237.9841 8709.2329 0.0000 0.0000 0.0000 -99171.6674 0.0000 -99171.6674 -99171.6674 0.0000 -5186.3531 -4994.5187 308102.3660 -5186.3531 -4994.5187 ENERGY: 904 3343.1775 3211.0790 1749.6711 38.1151 -116226.6382 8732.9655 0.0000 0.0000 0.0000 -99151.6300 0.0000 -99151.6300 -99151.6300 0.0000 -5035.0704 -4973.2820 308102.3660 -5035.0704 -4973.2820 BRACKET: 0.00088206 20.0374 -87755 -26870.7 95199.1 ENERGY: 905 3352.3518 3210.6915 1748.8815 36.7751 -116235.3943 8713.2843 0.0000 0.0000 0.0000 -99173.4101 0.0000 -99173.4101 -99173.4101 0.0000 -5146.8606 -4990.7536 308102.3660 -5146.8606 -4990.7536 BRACKET: 0.00058804 21.7801 -26870.7 -27.0337 95199.1 ENERGY: 906 3350.2230 3210.3679 1748.9413 36.8887 -116234.4947 8714.8758 0.0000 0.0000 0.0000 -99173.1980 0.0000 -99173.1980 -99173.1980 0.0000 -5133.7348 -4989.3060 308102.3660 -5133.7348 -4989.3060 BRACKET: 0.000175473 1.74272 -26870.7 -27.0337 9470.41 ENERGY: 907 3352.1268 3210.6555 1748.8873 36.7862 -116235.3030 8713.4397 0.0000 0.0000 0.0000 -99173.4074 0.0000 -99173.4074 -99173.4074 0.0000 -5145.5267 -4990.6101 308102.3660 -5145.5267 -4990.6101 BRACKET: 0.000134216 1.74272 -26870.7 -27.0337 922.534 ENERGY: 908 3352.3292 3210.6879 1748.8821 36.7762 -116235.3852 8713.2998 0.0000 0.0000 0.0000 -99173.4101 0.0000 -99173.4101 -99173.4101 0.0000 -5146.7270 -4990.7393 308102.3660 -5146.7270 -4990.7393 BRACKET: 0.000130091 1.74272 -26870.7 -27.0337 67.9171 ENERGY: 909 3352.3492 3210.6911 1748.8816 36.7752 -116235.3933 8713.2861 0.0000 0.0000 0.0000 -99173.4102 0.0000 -99173.4102 -99173.4102 0.0000 -5146.8455 -4990.7520 308102.3660 -5146.8455 -4990.7520 BRACKET: 4.58408e-07 7.33619e-05 -27.0337 -16.2946 67.9171 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 3352.3472 3210.6908 1748.8816 36.7753 -116235.3926 8713.2874 0.0000 0.0000 0.0000 -99173.4103 0.0000 -99173.4103 -99173.4103 0.0000 -5146.8338 -4990.7509 308102.3660 -5146.8338 -4990.7509 BRACKET: 4.0659e-07 0.000185617 -16.2946 -7.87765 67.9171 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 15.0516 ENERGY: 911 3325.1352 3210.5309 1748.9631 36.9394 -116246.9441 8717.2853 0.0000 0.0000 0.0000 -99208.0901 0.0000 -99208.0901 -99208.0901 0.0000 -5056.2270 -4992.4510 308102.3660 -5056.2270 -4992.4510 ENERGY: 912 3308.7740 3213.7544 1749.2153 37.2597 -116258.7375 8724.6993 0.0000 0.0000 0.0000 -99225.0349 0.0000 -99225.0349 -99225.0349 0.0000 -4983.6335 -4991.4803 308102.3660 -4983.6335 -4991.4803 ENERGY: 913 3308.6026 3230.3896 1750.2318 38.3700 -116283.0424 8749.9385 0.0000 0.0000 0.0000 -99205.5100 0.0000 -99205.5100 -99205.5100 0.0000 -4892.3215 -4981.3456 308102.3660 -4892.3215 -4981.3456 BRACKET: 0.00086782 19.5249 -89220.4 -27900.7 95604.1 ENERGY: 914 3304.9307 3216.3278 1749.3855 37.4560 -116264.1484 8729.1879 0.0000 0.0000 0.0000 -99226.8606 0.0000 -99226.8606 -99226.8606 0.0000 -4956.6759 -4990.1378 308102.3660 -4956.6759 -4990.1378 BRACKET: 0.000578547 21.3506 -27900.7 -87.7792 95604.1 ENERGY: 915 3304.1260 3217.3672 1749.4517 37.5305 -116266.0089 8730.8856 0.0000 0.0000 0.0000 -99226.6477 0.0000 -99226.6477 -99226.6477 0.0000 -4948.3027 -4989.5505 308102.3660 -4948.3027 -4989.5505 BRACKET: 0.000175681 1.8257 -27900.7 -87.7792 9435.7 ENERGY: 916 3304.8385 3216.4281 1749.3919 37.4633 -116264.3343 8729.3539 0.0000 0.0000 0.0000 -99226.8585 0.0000 -99226.8585 -99226.8585 0.0000 -4955.8193 -4990.0820 308102.3660 -4955.8193 -4990.0820 BRACKET: 0.000135394 1.8257 -27900.7 -87.7792 864.249 ENERGY: 917 3304.9213 3216.3378 1749.3861 37.4568 -116264.1668 8729.2044 0.0000 0.0000 0.0000 -99226.8604 0.0000 -99226.8604 -99226.8604 0.0000 -4956.5897 -4990.1319 308102.3660 -4956.5897 -4990.1319 BRACKET: 0.000131365 1.8257 -27900.7 -87.7792 7.42949 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 14.6636 ENERGY: 918 3307.7071 3229.2693 1749.4019 37.2279 -116319.2331 8735.0464 0.0000 0.0000 0.0000 -99260.5804 0.0000 -99260.5804 -99260.5804 0.0000 -4976.9809 -4995.1836 308102.3660 -4976.9809 -4995.1836 ENERGY: 919 3321.3858 3245.5919 1749.5785 37.1668 -116374.5423 8744.2318 0.0000 0.0000 0.0000 -99276.5875 0.0000 -99276.5875 -99276.5875 0.0000 -5014.9712 -4997.6431 308102.3660 -5014.9712 -4997.6431 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 3381.7370 3288.4616 1750.4140 37.5484 -116485.9128 8772.8008 0.0000 0.0000 0.0000 -99254.9510 0.0000 -99254.9510 -99254.9510 0.0000 -5143.6603 -4994.6479 308102.3660 -5143.6603 -4994.6479 BRACKET: 0.000870511 21.6365 -85753.8 -24547.6 99578.4 ENERGY: 921 3329.8506 3253.0153 1749.6932 37.1891 -116396.5652 8748.8146 0.0000 0.0000 0.0000 -99278.0024 0.0000 -99278.0024 -99278.0024 0.0000 -5034.9247 -4997.8890 308102.3660 -5034.9247 -4997.8890 BRACKET: 0.000580341 23.0514 -24547.6 -116.735 99578.4 ENERGY: 922 3333.7591 3256.1648 1749.7467 37.2055 -116405.4705 8750.8167 0.0000 0.0000 0.0000 -99277.7777 0.0000 -99277.7777 -99277.7777 0.0000 -5043.7693 -4997.8737 308102.3660 -5043.7693 -4997.8737 BRACKET: 0.000161717 1.41489 -24547.6 -116.735 9772.77 ENERGY: 923 3330.2287 3253.3263 1749.6984 37.1905 -116397.4551 8749.0109 0.0000 0.0000 0.0000 -99278.0003 0.0000 -99278.0003 -99278.0003 0.0000 -5035.7882 -4997.8899 308102.3660 -5035.7882 -4997.8899 BRACKET: 0.000119854 1.41489 -24547.6 -116.735 871.517 ENERGY: 924 3329.8888 3253.0469 1749.6938 37.1892 -116396.6563 8748.8345 0.0000 0.0000 0.0000 -99278.0032 0.0000 -99278.0032 -99278.0032 0.0000 -5035.0134 -4997.8904 308102.3660 -5035.0134 -4997.8904 BRACKET: 4.65138e-06 0.00291133 -116.735 -16.405 871.517 ENERGY: 925 3329.9227 3253.0748 1749.6942 37.1893 -116396.7364 8748.8521 0.0000 0.0000 0.0000 -99278.0032 0.0000 -99278.0032 -99278.0032 0.0000 -5035.0909 -4997.8906 308102.3660 -5035.0909 -4997.8906 BRACKET: 4.17915e-06 0.00293677 -16.405 72.3849 871.517 ENERGY: 926 3329.9135 3253.0672 1749.6941 37.1893 -116396.7149 8748.8473 0.0000 0.0000 0.0000 -99278.0035 0.0000 -99278.0035 -99278.0035 0.0000 -5035.0703 -4997.8909 308102.3660 -5035.0703 -4997.8909 BRACKET: 4.17915e-07 0.000277514 -16.405 48.2785 72.3849 ENERGY: 927 3329.9110 3253.0652 1749.6941 37.1893 -116396.7092 8748.8460 0.0000 0.0000 0.0000 -99278.0036 0.0000 -99278.0036 -99278.0036 0.0000 -5035.0648 -4997.8911 308102.3660 -5035.0648 -4997.8911 BRACKET: 3.04408e-07 0.000387553 -16.405 41.8161 48.2785 ENERGY: 928 3329.9088 3253.0633 1749.6940 37.1893 -116396.7037 8748.8449 0.0000 0.0000 0.0000 -99278.0034 0.0000 -99278.0034 -99278.0034 0.0000 -5035.0594 -4997.8908 308102.3660 -5035.0594 -4997.8908 BRACKET: 5.78376e-08 0.000217918 35.9809 41.8161 48.2785 ENERGY: 929 3329.9108 3253.0650 1749.6941 37.1893 -116396.7087 8748.8459 0.0000 0.0000 0.0000 -99278.0036 0.0000 -99278.0036 -99278.0036 0.0000 -5035.0643 -4997.8911 308102.3660 -5035.0643 -4997.8911 BRACKET: 2.73968e-08 0.00023922 35.9809 41.2344 41.8161 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 3329.9106 3253.0648 1749.6941 37.1893 -116396.7081 8748.8458 0.0000 0.0000 0.0000 -99278.0036 0.0000 -99278.0036 -99278.0036 0.0000 -5035.0638 -4997.8911 308102.3660 -5035.0638 -4997.8911 BRACKET: 5.20538e-09 5.55483e-05 40.7096 41.2344 41.8161 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 14.2487 ENERGY: 931 3345.5549 3271.6908 1749.5544 36.7494 -116470.3032 8755.7873 0.0000 0.0000 0.0000 -99310.9665 0.0000 -99310.9665 -99310.9665 0.0000 -5111.4893 -5010.4587 308102.3660 -5111.4893 -5010.4587 ENERGY: 932 3371.6604 3293.6424 1749.5738 36.4967 -116544.1411 8765.9755 0.0000 0.0000 0.0000 -99326.7924 0.0000 -99326.7924 -99326.7924 0.0000 -5204.8906 -5020.4652 308102.3660 -5204.8906 -5020.4652 ENERGY: 933 3455.6137 3347.5726 1750.0901 36.5516 -116692.5907 8796.2565 0.0000 0.0000 0.0000 -99306.5063 0.0000 -99306.5063 -99306.5063 0.0000 -5442.6218 -5032.7379 308102.3660 -5442.6218 -5032.7379 BRACKET: 0.000873579 20.2861 -83842.4 -24828.7 94985.3 ENERGY: 934 3385.6243 3303.7606 1749.6288 36.4466 -116574.9469 8771.1814 0.0000 0.0000 0.0000 -99328.3052 0.0000 -99328.3052 -99328.3052 0.0000 -5248.7672 -5023.8767 308102.3660 -5248.7672 -5023.8767 BRACKET: 0.000582386 21.799 -24828.7 -120.316 94985.3 ENERGY: 935 3391.4198 3307.7635 1749.6569 36.4360 -116586.6790 8773.3129 0.0000 0.0000 0.0000 -99328.0898 0.0000 -99328.0898 -99328.0898 0.0000 -5266.2317 -5025.0508 308102.3660 -5266.2317 -5025.0508 BRACKET: 0.000167303 1.51286 -24828.7 -120.316 9310.18 ENERGY: 936 3386.1919 3304.1571 1749.6314 36.4453 -116576.1211 8771.3908 0.0000 0.0000 0.0000 -99328.3045 0.0000 -99328.3045 -99328.3045 0.0000 -5250.4965 -5023.9990 308102.3660 -5250.4965 -5023.9990 BRACKET: 0.000125795 1.51286 -24828.7 -120.316 822.051 ENERGY: 937 3385.7448 3303.8448 1749.6293 36.4463 -116575.1960 8771.2259 0.0000 0.0000 0.0000 -99328.3048 0.0000 -99328.3048 -99328.3048 0.0000 -5249.1336 -5023.9017 308102.3660 -5249.1336 -5023.9017 BRACKET: 0.000122164 1.51286 -24828.7 -120.316 80.045 ENERGY: 938 3385.6369 3303.7694 1749.6288 36.4466 -116574.9732 8771.1860 0.0000 0.0000 0.0000 -99328.3056 0.0000 -99328.3056 -99328.3056 0.0000 -5248.8059 -5023.8798 308102.3660 -5248.8059 -5023.8798 BRACKET: 9.80736e-07 0.000766566 -120.316 -99.4842 80.045 ENERGY: 939 3385.6476 3303.7769 1749.6289 36.4465 -116574.9955 8771.1900 0.0000 0.0000 0.0000 -99328.3055 0.0000 -99328.3055 -99328.3055 0.0000 -5248.8387 -5023.8820 308102.3660 -5248.8387 -5023.8820 BRACKET: 1.89851e-07 0.000317145 -120.316 -99.4842 -81.5265 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 3385.6379 3303.7701 1749.6288 36.4466 -116574.9754 8771.1864 0.0000 0.0000 0.0000 -99328.3055 0.0000 -99328.3055 -99328.3055 0.0000 -5248.8091 -5023.8801 308102.3660 -5248.8091 -5023.8801 BRACKET: 1.10763e-07 0.000317145 -120.316 -99.4842 -97.6879 ENERGY: 941 3385.6370 3303.7694 1749.6288 36.4466 -116574.9734 8771.1861 0.0000 0.0000 0.0000 -99328.3055 0.0000 -99328.3055 -99328.3055 0.0000 -5248.8062 -5023.8798 308102.3660 -5248.8062 -5023.8798 BRACKET: 1.02854e-07 0.000317145 -120.316 -99.4842 -99.3048 ENERGY: 942 3385.6369 3303.7694 1749.6288 36.4466 -116574.9732 8771.1860 0.0000 0.0000 0.0000 -99328.3055 0.0000 -99328.3055 -99328.3055 0.0000 -5248.8059 -5023.8798 308102.3660 -5248.8059 -5023.8798 BRACKET: 1.02063e-07 0.000317145 -120.316 -99.4842 -99.4662 ENERGY: 943 3385.6369 3303.7694 1749.6288 36.4466 -116574.9732 8771.1860 0.0000 0.0000 0.0000 -99328.3055 0.0000 -99328.3055 -99328.3055 0.0000 -5248.8059 -5023.8798 308102.3660 -5248.8059 -5023.8798 BRACKET: 1.01984e-07 0.000317145 -120.316 -99.4842 -99.483 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 14.3698 ENERGY: 944 3383.3546 3315.0454 1749.4594 36.0406 -116622.6792 8777.7827 0.0000 0.0000 0.0000 -99360.9965 0.0000 -99360.9965 -99360.9965 0.0000 -5260.3190 -5037.9287 308102.3660 -5260.3190 -5037.9287 ENERGY: 945 3391.6664 3329.5079 1749.4473 35.7980 -116670.5921 8787.6553 0.0000 0.0000 0.0000 -99376.5172 0.0000 -99376.5172 -99376.5172 0.0000 -5288.8517 -5049.4112 308102.3660 -5288.8517 -5049.4112 ENERGY: 946 3440.2034 3368.0454 1749.8955 35.8026 -116767.0325 8817.3930 0.0000 0.0000 0.0000 -99355.6926 0.0000 -99355.6926 -99355.6926 0.0000 -5396.7796 -5064.4378 308102.3660 -5396.7796 -5064.4378 BRACKET: 0.000861221 20.8246 -83982.8 -24084.6 96939.4 ENERGY: 947 3397.9441 3336.1714 1749.4864 35.7467 -116689.7644 8792.5181 0.0000 0.0000 0.0000 -99377.8976 0.0000 -99377.8976 -99377.8976 0.0000 -5304.9729 -5053.2589 308102.3660 -5304.9729 -5053.2589 BRACKET: 0.000574147 22.205 -24084.6 -93.2269 96939.4 ENERGY: 948 3400.9383 3338.9882 1749.5092 35.7335 -116697.4701 8794.6181 0.0000 0.0000 0.0000 -99377.6828 0.0000 -99377.6828 -99377.6828 0.0000 -5312.2047 -5054.6895 308102.3660 -5312.2047 -5054.6895 BRACKET: 0.000160515 1.38034 -24084.6 -93.2269 9549.86 ENERGY: 949 3398.2312 3336.4494 1749.4885 35.7452 -116690.5339 8792.7243 0.0000 0.0000 0.0000 -99377.8952 0.0000 -99377.8952 -99377.8952 0.0000 -5305.6752 -5053.4037 308102.3660 -5305.6752 -5053.4037 BRACKET: 0.000119152 1.38034 -24084.6 -93.2269 870.575 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 3397.9727 3336.1992 1749.4866 35.7466 -116689.8411 8792.5387 0.0000 0.0000 0.0000 -99377.8972 0.0000 -99377.8972 -99377.8972 0.0000 -5305.0424 -5053.2729 308102.3660 -5305.0424 -5053.2729 BRACKET: 0.000115016 1.38034 -24084.6 -93.2269 3.14337 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 14.1138 ENERGY: 951 3369.8045 3333.4655 1749.4433 35.4878 -116695.9576 8797.8437 0.0000 0.0000 0.0000 -99409.9128 0.0000 -99409.9128 -99409.9128 0.0000 -5211.0148 -5058.2537 308102.3660 -5211.0148 -5058.2537 ENERGY: 952 3352.2638 3333.6732 1749.5476 35.3663 -116702.2257 8806.3621 0.0000 0.0000 0.0000 -99425.0128 0.0000 -99425.0128 -99425.0128 0.0000 -5133.6360 -5060.6387 308102.3660 -5133.6360 -5060.6387 ENERGY: 953 3348.9387 3342.9438 1750.1992 35.5344 -116715.2857 8833.1921 0.0000 0.0000 0.0000 -99404.4774 0.0000 -99404.4774 -99404.4774 0.0000 -5028.8123 -5057.5934 308102.3660 -5028.8123 -5057.5934 BRACKET: 0.000860255 20.5354 -82160.3 -23246.7 95030.9 ENERGY: 954 3348.2636 3334.5633 1749.6292 35.3560 -116704.7414 8810.6048 0.0000 0.0000 0.0000 -99426.3244 0.0000 -99426.3244 -99426.3244 0.0000 -5107.7422 -5060.8649 308102.3660 -5107.7422 -5060.8649 BRACKET: 0.000573503 21.847 -23246.7 -37.575 95030.9 ENERGY: 955 3347.1022 3335.0579 1749.6690 35.3580 -116705.7802 8812.4814 0.0000 0.0000 0.0000 -99426.1116 0.0000 -99426.1116 -99426.1116 0.0000 -5097.9263 -5060.8505 308102.3660 -5097.9263 -5060.8505 BRACKET: 0.000158943 1.31164 -23246.7 -37.575 9439.63 ENERGY: 956 3348.1352 3334.6093 1749.6330 35.3561 -116704.8436 8810.7887 0.0000 0.0000 0.0000 -99426.3213 0.0000 -99426.3213 -99426.3213 0.0000 -5106.7390 -5060.8644 308102.3660 -5106.7390 -5060.8644 BRACKET: 0.000117487 1.31164 -23246.7 -37.575 909.96 ENERGY: 957 3348.2507 3334.5679 1749.6296 35.3560 -116704.7514 8810.6232 0.0000 0.0000 0.0000 -99426.3241 0.0000 -99426.3241 -99426.3241 0.0000 -5107.6414 -5060.8646 308102.3660 -5107.6414 -5060.8646 BRACKET: 0.000113341 1.31164 -23246.7 -37.575 57.1774 ENERGY: 958 3348.2623 3334.5637 1749.6292 35.3560 -116704.7423 8810.6067 0.0000 0.0000 0.0000 -99426.3243 0.0000 -99426.3243 -99426.3243 0.0000 -5107.7320 -5060.8647 308102.3660 -5107.7320 -5060.8647 BRACKET: 0.000112927 1.31164 -23246.7 -37.575 -28.1022 ENERGY: 959 3348.2635 3334.5633 1749.6292 35.3560 -116704.7415 8810.6050 0.0000 0.0000 0.0000 -99426.3244 0.0000 -99426.3244 -99426.3244 0.0000 -5107.7412 -5060.8649 308102.3660 -5107.7412 -5060.8649 BRACKET: 0.000112885 1.31164 -23246.7 -37.575 -36.6267 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 3348.2636 3334.5633 1749.6292 35.3560 -116704.7414 8810.6049 0.0000 0.0000 0.0000 -99426.3244 0.0000 -99426.3244 -99426.3244 0.0000 -5107.7421 -5060.8649 308102.3660 -5107.7421 -5060.8649 BRACKET: 4.60622e-09 4.36021e-05 -37.575 -37.4797 -36.6267 ENERGY: 961 3348.2636 3334.5633 1749.6292 35.3560 -116704.7414 8810.6049 0.0000 0.0000 0.0000 -99426.3244 0.0000 -99426.3244 -99426.3244 0.0000 -5107.7420 -5060.8649 308102.3660 -5107.7420 -5060.8649 BRACKET: 8.75183e-10 2.23444e-05 -37.575 -37.4797 -37.3959 ENERGY: 962 3348.2636 3334.5633 1749.6292 35.3560 -116704.7414 8810.6049 0.0000 0.0000 0.0000 -99426.3244 0.0000 -99426.3244 -99426.3244 0.0000 -5107.7421 -5060.8649 308102.3660 -5107.7421 -5060.8649 BRACKET: 5.02078e-10 3.78848e-05 -37.575 -37.4797 -37.4708 ENERGY: 963 3348.2636 3334.5633 1749.6292 35.3560 -116704.7414 8810.6049 0.0000 0.0000 0.0000 -99426.3244 0.0000 -99426.3244 -99426.3244 0.0000 -5107.7421 -5060.8649 308102.3660 -5107.7421 -5060.8649 BRACKET: 4.64768e-10 2.23444e-05 -37.575 -37.4797 -37.4785 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 13.955 ENERGY: 964 3318.0962 3324.1223 1749.7450 35.3484 -116700.8426 8815.5574 0.0000 0.0000 0.0000 -99457.9733 0.0000 -99457.9733 -99457.9733 0.0000 -5006.7318 -5058.8413 308102.3660 -5006.7318 -5058.8413 ENERGY: 965 3297.8811 3316.8244 1750.0059 35.4856 -116697.0765 8823.6418 0.0000 0.0000 0.0000 -99473.2376 0.0000 -99473.2376 -99473.2376 0.0000 -4922.2063 -5054.3405 308102.3660 -4922.2063 -5054.3405 ENERGY: 966 3287.2193 3311.6625 1750.9622 36.1948 -116689.9245 8849.3513 0.0000 0.0000 0.0000 -99454.5343 0.0000 -99454.5343 -99454.5343 0.0000 -4802.4354 -5037.7177 308102.3660 -4802.4354 -5037.7177 BRACKET: 0.000856518 18.7034 -82132.7 -24767.9 90419.2 ENERGY: 967 3292.2328 3314.6502 1750.1629 35.5893 -116695.4900 8828.0961 0.0000 0.0000 0.0000 -99474.7587 0.0000 -99474.7587 -99474.7587 0.0000 -4890.8771 -5051.6275 308102.3660 -4890.8771 -5051.6275 BRACKET: 0.000571012 20.2244 -24767.9 -45.6264 90419.2 ENERGY: 968 3290.6312 3314.0027 1750.2268 35.6338 -116694.9235 8829.8662 0.0000 0.0000 0.0000 -99474.5628 0.0000 -99474.5628 -99474.5628 0.0000 -4880.2225 -5050.5290 308102.3660 -4880.2225 -5050.5290 BRACKET: 0.00016774 1.52104 -24767.9 -45.6264 8972.48 ENERGY: 969 3292.0616 3314.5820 1750.1691 35.5936 -116695.4340 8828.2695 0.0000 0.0000 0.0000 -99474.7581 0.0000 -99474.7581 -99474.7581 0.0000 -4889.7948 -5051.5219 308102.3660 -4889.7948 -5051.5219 BRACKET: 0.000127413 1.52104 -24767.9 -45.6264 855.976 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 3292.2113 3314.6416 1750.1637 35.5898 -116695.4828 8828.1177 0.0000 0.0000 0.0000 -99474.7586 0.0000 -99474.7586 -99474.7586 0.0000 -4890.7412 -5051.6140 308102.3660 -4890.7412 -5051.6140 BRACKET: 0.000123493 1.52104 -24767.9 -45.6264 67.1649 ENERGY: 971 3292.2285 3314.6485 1750.1631 35.5894 -116695.4886 8828.1004 0.0000 0.0000 0.0000 -99474.7587 0.0000 -99474.7587 -99474.7587 0.0000 -4890.8499 -5051.6249 308102.3660 -4890.8499 -5051.6249 BRACKET: 5.60537e-07 6.93268e-05 -45.6264 -23.0328 67.1649 ENERGY: 972 3292.2268 3314.6478 1750.1631 35.5895 -116695.4880 8828.1021 0.0000 0.0000 0.0000 -99474.7587 0.0000 -99474.7587 -99474.7587 0.0000 -4890.8391 -5051.6238 308102.3660 -4890.8391 -5051.6238 BRACKET: 1.57105e-07 3.10616e-05 -45.6264 -23.0328 -14.0106 ENERGY: 973 3292.2283 3314.6484 1750.1631 35.5894 -116695.4885 8828.1006 0.0000 0.0000 0.0000 -99474.7587 0.0000 -99474.7587 -99474.7587 0.0000 -4890.8487 -5051.6247 308102.3660 -4890.8487 -5051.6247 BRACKET: 4.48258e-08 1.45669e-05 -23.0328 -22.0428 -14.0106 ENERGY: 974 3292.2281 3314.6484 1750.1631 35.5894 -116695.4884 8828.1007 0.0000 0.0000 0.0000 -99474.7587 0.0000 -99474.7587 -99474.7587 0.0000 -4890.8478 -5051.6246 308102.3660 -4890.8478 -5051.6246 BRACKET: 8.90379e-09 2.95067e-05 -23.0328 -22.0428 -21.241 ENERGY: 975 3292.2283 3314.6484 1750.1631 35.5894 -116695.4885 8828.1006 0.0000 0.0000 0.0000 -99474.7587 0.0000 -99474.7587 -99474.7587 0.0000 -4890.8486 -5051.6247 308102.3660 -4890.8486 -5051.6247 BRACKET: 5.31159e-09 3.20344e-05 -23.0328 -22.0428 -21.9635 ENERGY: 976 3292.2283 3314.6484 1750.1631 35.5894 -116695.4885 8828.1006 0.0000 0.0000 0.0000 -99474.7587 0.0000 -99474.7587 -99474.7587 0.0000 -4890.8487 -5051.6247 308102.3660 -4890.8487 -5051.6247 BRACKET: 4.95237e-09 1.63718e-05 -23.0328 -22.0428 -22.0358 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 13.9972 ENERGY: 977 3287.2542 3306.7845 1750.3508 35.7922 -116720.4669 8834.1707 0.0000 0.0000 0.0000 -99506.1144 0.0000 -99506.1144 -99506.1144 0.0000 -4895.2201 -5050.3835 308102.3660 -4895.2201 -5050.3835 ENERGY: 978 3292.2859 3301.9850 1750.6833 36.1442 -116745.5581 8843.3284 0.0000 0.0000 0.0000 -99521.1312 0.0000 -99521.1312 -99521.1312 0.0000 -4916.1470 -5046.6843 308102.3660 -4916.1470 -5046.6843 ENERGY: 979 3332.5893 3301.5864 1751.7821 37.2933 -116796.0800 8871.0578 0.0000 0.0000 0.0000 -99501.7710 0.0000 -99501.7710 -99501.7710 0.0000 -5007.6811 -5031.8823 308102.3660 -5007.6811 -5031.8823 BRACKET: 0.000846825 19.3602 -82182.6 -24160.9 93200.6 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 3297.2977 3300.8965 1750.8631 36.3331 -116755.9758 8848.0239 0.0000 0.0000 0.0000 -99522.5614 0.0000 -99522.5614 -99522.5614 0.0000 -4929.6588 -5044.4624 308102.3660 -4929.6588 -5044.4624 BRACKET: 0.00056455 20.7904 -24160.9 -74.7857 93200.6 ENERGY: 981 3299.6787 3300.6178 1750.9386 36.4124 -116759.9763 8849.9688 0.0000 0.0000 0.0000 -99522.3600 0.0000 -99522.3600 -99522.3600 0.0000 -4935.5914 -5043.4916 308102.3660 -4935.5914 -5043.4916 BRACKET: 0.000161461 1.43019 -24160.9 -74.7857 9191.2 ENERGY: 982 3297.5244 3300.8651 1750.8705 36.3409 -116756.3748 8848.2149 0.0000 0.0000 0.0000 -99522.5591 0.0000 -99522.5591 -99522.5591 0.0000 -4930.2320 -5044.3666 308102.3660 -4930.2320 -5044.3666 BRACKET: 0.000121152 1.43019 -24160.9 -74.7857 851.271 ENERGY: 983 3297.3203 3300.8933 1750.8638 36.3339 -116756.0158 8848.0430 0.0000 0.0000 0.0000 -99522.5615 0.0000 -99522.5615 -99522.5615 0.0000 -4929.7161 -5044.4530 308102.3660 -4929.7161 -5044.4530 BRACKET: 4.47877e-06 0.00236913 -74.7857 17.8181 851.271 ENERGY: 984 3297.3180 3300.8936 1750.8637 36.3338 -116756.0118 8848.0411 0.0000 0.0000 0.0000 -99522.5615 0.0000 -99522.5615 -99522.5615 0.0000 -4929.7105 -5044.4540 308102.3660 -4929.7105 -5044.4540 BRACKET: 4.47877e-07 8.88158e-05 -74.7857 8.555 17.8181 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 13.5868 ENERGY: 985 3319.0843 3295.5137 1750.9370 36.4414 -116809.8872 8854.7458 0.0000 0.0000 0.0000 -99553.1650 0.0000 -99553.1650 -99553.1650 0.0000 -5023.5485 -5043.6987 308102.3660 -5023.5485 -5043.6987 ENERGY: 986 3350.7194 3293.1244 1751.1517 36.6862 -116863.8997 8864.4187 0.0000 0.0000 0.0000 -99567.7994 0.0000 -99567.7994 -99567.7994 0.0000 -5133.4627 -5040.5873 308102.3660 -5133.4627 -5040.5873 ENERGY: 987 3444.0232 3297.3426 1752.0053 37.5874 -116972.3100 8892.8152 0.0000 0.0000 0.0000 -99548.5363 0.0000 -99548.5363 -99548.5363 0.0000 -5401.3911 -5027.1056 308102.3660 -5401.3911 -5027.1056 BRACKET: 0.000851191 19.2631 -79776 -23252.2 91672.2 ENERGY: 988 3366.4222 3293.0095 1751.2794 36.8249 -116885.8939 8869.2075 0.0000 0.0000 0.0000 -99569.1505 0.0000 -99569.1505 -99569.1505 0.0000 -5182.7292 -5038.6346 308102.3660 -5182.7292 -5038.6346 BRACKET: 0.00056746 20.6143 -23252.2 -117.332 91672.2 ENERGY: 989 3373.0284 3293.0996 1751.3359 36.8855 -116894.5262 8871.2206 0.0000 0.0000 0.0000 -99568.9564 0.0000 -99568.9564 -99568.9564 0.0000 -5202.7717 -5037.7683 308102.3660 -5202.7717 -5037.7683 BRACKET: 0.000160553 1.35114 -23252.2 -117.332 8979.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 3367.0713 3293.0150 1751.2849 36.8308 -116886.7559 8869.4053 0.0000 0.0000 0.0000 -99569.1485 0.0000 -99569.1485 -99569.1485 0.0000 -5184.7134 -5038.5491 308102.3660 -5184.7134 -5038.5491 BRACKET: 0.000119863 1.35114 -23252.2 -117.332 791.532 ENERGY: 991 3366.4897 3293.0100 1751.2800 36.8255 -116885.9838 8869.2281 0.0000 0.0000 0.0000 -99569.1504 0.0000 -99569.1504 -99569.1504 0.0000 -5182.9358 -5038.6257 308102.3660 -5182.9358 -5038.6257 BRACKET: 0.000115813 1.35114 -23252.2 -117.332 -22.5637 ENERGY: 992 3366.4373 3293.0096 1751.2796 36.8250 -116885.9143 8869.2121 0.0000 0.0000 0.0000 -99569.1507 0.0000 -99569.1507 -99569.1507 0.0000 -5182.7758 -5038.6329 308102.3660 -5182.7758 -5038.6329 BRACKET: 4.71494e-07 0.000251311 -117.332 -96.1045 -22.5637 ENERGY: 993 3366.4425 3293.0096 1751.2796 36.8251 -116885.9213 8869.2137 0.0000 0.0000 0.0000 -99569.1508 0.0000 -99569.1508 -99569.1508 0.0000 -5182.7919 -5038.6323 308102.3660 -5182.7919 -5038.6323 BRACKET: 3.65903e-07 0.00032399 -96.1045 -88.7485 -22.5637 ENERGY: 994 3366.4472 3293.0097 1751.2796 36.8251 -116885.9276 8869.2151 0.0000 0.0000 0.0000 -99569.1508 0.0000 -99569.1508 -99569.1508 0.0000 -5182.8063 -5038.6317 308102.3660 -5182.8063 -5038.6317 BRACKET: 3.29313e-07 0.00034181 -88.7485 -82.128 -22.5637 ENERGY: 995 3366.4515 3293.0097 1751.2797 36.8252 -116885.9334 8869.2164 0.0000 0.0000 0.0000 -99569.1509 0.0000 -99569.1509 -99569.1509 0.0000 -5182.8195 -5038.6314 308102.3660 -5182.8195 -5038.6314 BRACKET: 2.96381e-07 0.000449195 -82.128 -76.1714 -22.5637 ENERGY: 996 3366.4553 3293.0097 1751.2797 36.8252 -116885.9385 8869.2176 0.0000 0.0000 0.0000 -99569.1509 0.0000 -99569.1509 -99569.1509 0.0000 -5182.8312 -5038.6309 308102.3660 -5182.8312 -5038.6309 BRACKET: 2.66743e-07 0.000460267 -76.1714 -70.8089 -22.5637 ENERGY: 997 3366.4588 3293.0098 1751.2797 36.8252 -116885.9430 8869.2186 0.0000 0.0000 0.0000 -99569.1509 0.0000 -99569.1509 -99569.1509 0.0000 -5182.8418 -5038.6304 308102.3660 -5182.8418 -5038.6304 BRACKET: 5.06812e-08 1.10718e-05 -76.1714 -70.8089 -65.9848 NEW SEARCH DIRECTION INITIAL STEP: 0.002048 GRADIENT TOLERANCE: 13.8501 ENERGY: 998 3386.3665 3283.4566 1751.0976 36.6566 -116932.8872 8875.5521 0.0000 0.0000 0.0000 -99599.7579 0.0000 -99599.7579 -99599.7579 0.0000 -5249.6568 -5032.8073 308102.3660 -5249.6568 -5032.8073 ENERGY: 999 3416.0656 3276.9112 1751.0599 36.6216 -116979.9647 8884.9036 0.0000 0.0000 0.0000 -99614.4028 0.0000 -99614.4028 -99614.4028 0.0000 -5332.7529 -5024.6075 308102.3660 -5332.7529 -5024.6075 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 3416.0656 3276.9112 1751.0599 36.6216 -116979.9647 8884.9036 0.0000 0.0000 0.0000 -99614.4028 0.0000 -99614.4028 -99614.4028 0.0000 -5332.7529 -5024.6075 308102.3660 -5332.7529 -5024.6075 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES REINITIALIZING VELOCITIES AT STEP 1000 TO 298 KELVIN. TCL: Running for 10000 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 3416.0656 3276.9112 1751.0599 36.6216 -116979.9647 8884.9036 0.0000 0.0000 24768.9590 -74845.4438 296.1558 -74844.1352 -74849.0425 296.1558 -1607.3341 -3633.5762 308102.3660 -1607.3341 -3633.5762 OPENING EXTENDED SYSTEM TRAJECTORY FILE ENERGY: 1010 3891.8388 4578.9534 1977.2876 183.0108 -112322.0989 9547.9876 0.0000 0.0000 17501.8055 -74641.2152 209.2644 -74618.5268 -74588.4341 204.4520 -29.1623 -2183.8867 308102.3660 -3012.4054 -3098.8909 ENERGY: 1020 4679.7813 5257.4302 1955.9827 101.3198 -112920.2294 10781.4073 0.0000 0.0000 15848.3387 -74295.9693 189.4943 -74252.6417 -74219.8080 163.2617 445.0190 -1040.4583 308102.3660 -1297.2263 -1353.1565 ENERGY: 1030 5149.2043 5724.1549 2020.5270 154.1324 -113652.0261 11076.7732 0.0000 0.0000 15603.2386 -73923.9958 186.5637 -73864.1674 -73836.8439 169.6235 -294.2803 -1000.1844 308102.3660 -1096.3790 -1065.4110 ENERGY: 1040 5386.7764 6137.6643 2003.6227 139.4116 -113051.1958 10468.4116 0.0000 0.0000 15359.3336 -73555.9756 183.6474 -73486.8555 -73451.7713 172.4211 -1701.5880 -1408.4274 308102.3660 -1215.4874 -1130.9792 Info: Initial time: 48 CPUs 0.0617773 s/step 0.715015 days/ns 37890 kB memory ENERGY: 1050 5957.1717 6165.4566 1978.2035 136.5465 -111765.5161 9734.0485 0.0000 0.0000 14609.2479 -73184.8415 174.6788 -73094.8734 -73106.4795 171.2015 -3159.8506 -2011.5944 308102.3660 -1756.6446 -1747.8384 ENERGY: 1060 6715.8712 6538.6615 2010.8603 147.9034 -111450.4671 9213.9585 0.0000 0.0000 14037.7159 -72785.4963 167.8452 -72673.1216 -72746.8182 172.2618 -3919.4567 -2414.8821 308102.3660 -2234.8265 -2213.4404 ENERGY: 1070 7140.1616 6070.2863 1998.1827 136.9218 -110526.5423 8837.2650 0.0000 0.0000 13914.6148 -72429.1101 166.3733 -72302.3625 -72413.6067 174.3816 -3847.9444 -2590.7692 308102.3660 -2456.3581 -2489.7329 ENERGY: 1080 7121.1213 6376.7853 2024.1613 158.1571 -110540.5665 8643.6765 0.0000 0.0000 14107.3037 -72109.3614 168.6772 -71982.0864 -72080.8271 176.0414 -3398.4323 -2968.7709 308102.3660 -2810.4914 -2781.8235 ENERGY: 1090 7140.3549 5568.4291 2034.3621 129.1780 -109451.1190 8477.7787 0.0000 0.0000 14306.7491 -71794.2670 171.0619 -71666.2502 -71756.9893 176.0932 -2583.7322 -2781.0211 308102.3660 -2933.7080 -2872.5007 Info: Initial time: 48 CPUs 0.0624135 s/step 0.722379 days/ns 37905 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100 7198.0177 6151.1303 2048.3349 169.2952 -109755.1712 8333.5705 0.0000 0.0000 14365.0216 -71489.8008 171.7587 -71358.3752 -71453.6331 177.0985 -2420.6271 -2987.8395 308102.3660 -2981.9567 -2883.2224 ENERGY: 1110 7131.7165 5365.0702 2017.2303 140.2694 -108886.5188 8189.6269 0.0000 0.0000 14814.9794 -71227.6263 177.1387 -71097.4759 -71181.1400 180.0734 -2438.4727 -2714.7582 308102.3660 -2885.9949 -2816.7576 ENERGY: 1120 6962.1848 5878.5486 2046.1402 149.9782 -109318.6637 8084.6980 0.0000 0.0000 15245.7344 -70951.3795 182.2891 -70827.2729 -70881.6551 181.5421 -3159.8206 -3091.2662 308102.3660 -2920.0075 -2934.3046 ENERGY: 1130 6738.8029 5331.3791 2029.4338 136.6059 -108628.7708 8033.9203 0.0000 0.0000 15617.1738 -70741.4550 186.7303 -70623.2429 -70649.6252 184.1482 -3530.7805 -3012.1182 308102.3660 -2980.2548 -3049.9661 ENERGY: 1140 6556.4195 5850.8781 2070.1459 163.3387 -109076.7639 8000.7165 0.0000 0.0000 15919.1634 -70516.1018 190.3411 -70410.0357 -70384.9573 184.6748 -3702.1225 -3193.2634 308102.3660 -2993.9551 -3141.9487 Info: Initial time: 48 CPUs 0.0580207 s/step 0.671536 days/ns 37909 kB memory ENERGY: 1150 6394.5775 5520.4438 2055.2632 159.7222 -108507.3618 7972.3533 0.0000 0.0000 16097.0026 -70307.9992 192.4675 -70203.9019 -70168.0062 186.1029 -3237.2529 -3034.9169 308102.3660 -2953.9299 -3062.1846 ENERGY: 1160 6309.7811 6062.4758 2054.2572 152.1715 -108897.9316 8007.0605 0.0000 0.0000 16163.3794 -70148.8062 193.2612 -70041.4548 -70014.4425 187.8465 -2595.6150 -2969.3922 308102.3660 -2996.2964 -3058.6028 ENERGY: 1170 6322.0032 5998.6643 2071.6289 166.1301 -108603.8344 8063.4731 0.0000 0.0000 16108.0342 -69873.9004 192.5994 -69770.0935 -69727.1611 189.6296 -1967.5636 -2737.4090 308102.3660 -2837.0384 -2772.9837 ENERGY: 1180 6348.6713 6086.9763 2059.2575 177.6765 -108792.3414 8091.4974 0.0000 0.0000 16387.5316 -69640.7308 195.9413 -69538.4942 -69487.2968 191.3214 -1965.8060 -2741.1216 308102.3660 -2859.3590 -2766.2789 ENERGY: 1190 6349.8191 5980.6392 2061.9162 164.5729 -108826.6591 8135.3390 0.0000 0.0000 16669.8230 -69464.5498 199.3166 -69361.4076 -69310.0885 192.9914 -2452.5952 -2798.8026 308102.3660 -2872.5430 -2736.9535 Info: Benchmark time: 48 CPUs 0.0553364 s/step 0.640468 days/ns 37881 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 6466.6622 5940.5390 2062.4943 160.1561 -108816.3704 8198.4997 0.0000 0.0000 16764.3770 -69223.6420 200.4471 -69118.4051 -69073.3827 195.7014 -3057.4951 -2807.8156 308102.3660 -2864.3331 -2834.2057 ENERGY: 1210 6619.7296 6150.6764 2080.3527 177.9997 -108992.9307 8242.4769 0.0000 0.0000 16693.6625 -69028.0329 199.6016 -68916.8154 -68891.8314 196.6933 -3358.2030 -2668.3414 308102.3660 -2692.2133 -2688.1714 ENERGY: 1220 6849.0970 5935.4528 2073.9729 164.7019 -108750.0738 8276.1936 0.0000 0.0000 16647.5201 -68803.1355 199.0499 -68686.5967 -68680.3190 198.1970 -3420.9356 -2510.9193 308102.3660 -2494.2078 -2572.2322 ENERGY: 1230 7012.5499 6302.7578 2076.3242 168.8500 -109102.1150 8285.6592 0.0000 0.0000 16633.4702 -68622.5037 198.8819 -68497.3144 -68522.6009 200.3888 -3276.3617 -2572.0161 308102.3660 -2412.3237 -2475.7407 ENERGY: 1240 7146.6500 6001.9214 2088.6849 171.8576 -108751.8830 8342.8857 0.0000 0.0000 16584.1497 -68415.7335 198.2922 -68284.6609 -68331.6066 201.4435 -2947.0828 -2539.6539 308102.3660 -2553.7179 -2603.8336 Info: Benchmark time: 48 CPUs 0.0635298 s/step 0.735299 days/ns 37948 kB memory ENERGY: 1250 7183.0012 6427.6253 2104.8329 183.9573 -109124.5213 8348.5486 0.0000 0.0000 16630.4072 -68246.1488 198.8453 -68113.0542 -68165.8867 203.0064 -2414.4107 -2440.8052 308102.3660 -2480.1311 -2467.7577 ENERGY: 1260 7185.5555 5972.9654 2093.0048 173.4043 -108552.5703 8307.0858 0.0000 0.0000 16774.5265 -68046.0280 200.5685 -67914.0896 -67959.8757 203.5522 -2255.0748 -2394.0836 308102.3660 -2464.7450 -2410.8488 ENERGY: 1270 7249.5087 6319.4091 2087.5160 164.4807 -108884.7272 8271.0685 0.0000 0.0000 16903.6698 -67889.0743 202.1126 -67755.3665 -67805.6744 204.3923 -2538.0346 -2653.1060 308102.3660 -2604.1403 -2541.9396 ENERGY: 1280 7223.2250 5922.6320 2099.9594 178.7962 -108368.5188 8270.0220 0.0000 0.0000 16933.6021 -67740.2822 202.4705 -67608.7682 -67648.1396 205.5858 -2683.1638 -2529.9132 308102.3660 -2668.4975 -2615.8409 ENERGY: 1290 7069.1229 6275.5238 2114.5698 182.8373 -108570.8771 8203.8131 0.0000 0.0000 17183.3070 -67541.7031 205.4562 -67413.6590 -67438.5443 206.0850 -2719.5323 -2449.5076 308102.3660 -2454.5429 -2460.2625 Info: Benchmark time: 48 CPUs 0.0628021 s/step 0.726876 days/ns 37932 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300 6852.1433 6016.6685 2121.7897 169.9735 -108261.0514 8099.4718 0.0000 0.0000 17572.5148 -67428.4898 210.1098 -67307.4729 -67303.5100 208.4008 -3123.2920 -2731.3551 308102.3660 -2548.5844 -2561.1821 ENERGY: 1310 6756.1617 6220.8617 2125.8190 174.9083 -108327.4254 8050.0219 0.0000 0.0000 17693.8287 -67305.8241 211.5603 -67187.3595 -67171.5273 209.0853 -3211.3987 -2899.0400 308102.3660 -2800.1783 -2862.2826 ENERGY: 1320 6663.7166 6155.6639 2127.0085 194.1387 -108108.4474 8033.6186 0.0000 0.0000 17811.6275 -67122.6736 212.9688 -67006.6855 -66980.9618 210.3492 -2813.3409 -2624.1056 308102.3660 -2703.7841 -2734.6875 ENERGY: 1330 6730.8470 6257.3751 2115.5265 189.5169 -108184.8165 8048.2178 0.0000 0.0000 17809.4410 -67033.8923 212.9427 -66918.4282 -66888.3358 210.6530 -2685.6615 -2705.3068 308102.3660 -2603.8710 -2653.0146 ENERGY: 1340 6704.7043 6212.1528 2134.1932 175.3425 -108239.9856 8119.5092 0.0000 0.0000 17938.0227 -66956.0609 214.4801 -66838.4844 -66814.2729 211.0951 -2635.1655 -2848.2142 308102.3660 -2785.5227 -2771.1798 ENERGY: 1350 6608.0180 6189.0464 2167.1085 193.6304 -108228.2427 8069.0382 0.0000 0.0000 18135.2573 -66866.1440 216.8384 -66747.6718 -66725.0385 211.8054 -2446.9267 -2717.1325 308102.3660 -2826.7688 -2810.9236 ENERGY: 1360 6695.3970 6327.8623 2169.4153 181.7273 -108308.0186 8052.1293 0.0000 0.0000 18164.9765 -66716.5108 217.1937 -66598.3382 -66572.5603 213.6093 -2383.7018 -2543.9659 308102.3660 -2658.0225 -2588.9961 ENERGY: 1370 6859.2938 6213.4894 2145.9722 191.1526 -108151.6451 8109.2393 0.0000 0.0000 18058.8821 -66573.6158 215.9252 -66452.9419 -66435.8608 214.0437 -2656.9652 -2563.3699 308102.3660 -2579.7157 -2549.9169 ENERGY: 1380 6944.6357 6372.9213 2132.5055 194.5381 -108258.1483 8197.8123 0.0000 0.0000 17972.1375 -66443.5980 214.8880 -66321.9284 -66307.3628 214.4390 -2778.5944 -2476.9428 308102.3660 -2525.7877 -2506.2065 ENERGY: 1390 6988.7986 6232.9969 2115.0252 190.2369 -108193.2448 8229.4935 0.0000 0.0000 18060.2000 -66376.4935 215.9409 -66250.6388 -66250.7743 214.9482 -2840.8299 -2373.9743 308102.3660 -2362.7982 -2385.4294 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400 7051.6169 6463.7298 2121.2734 188.8348 -108404.5683 8243.7918 0.0000 0.0000 18084.8590 -66250.4625 216.2358 -66123.0731 -66128.4875 216.6840 -2900.0477 -2415.1214 308102.3660 -2352.0475 -2383.0847 ENERGY: 1410 7159.0648 6314.8929 2135.6451 197.0120 -108131.6097 8296.8982 0.0000 0.0000 17911.1224 -66116.9743 214.1585 -65984.6465 -66008.2674 215.5126 -2856.3483 -2429.6747 308102.3660 -2354.0383 -2402.1196 ENERGY: 1420 7250.1158 6400.9669 2121.6566 193.7986 -108386.1484 8360.7173 0.0000 0.0000 18045.3923 -66013.5009 215.7639 -65879.3097 -65907.1772 216.3115 -2631.3522 -2423.5668 308102.3660 -2412.8585 -2444.7166 ENERGY: 1430 7232.1614 6272.7381 2128.0596 192.6099 -108267.2463 8385.0593 0.0000 0.0000 18140.3968 -65916.2213 216.8998 -65785.0374 -65799.5846 217.4575 -2308.2250 -2260.0549 308102.3660 -2341.0561 -2331.5074 ENERGY: 1440 7209.4330 6456.1343 2115.8997 180.3006 -108321.9902 8316.8869 0.0000 0.0000 18245.0626 -65798.2732 218.1513 -65662.6028 -65692.4936 218.9359 -2279.3810 -2363.4988 308102.3660 -2347.7588 -2317.0246 ENERGY: 1450 7210.6636 6279.1072 2121.6416 205.1988 -108146.6974 8290.2840 0.0000 0.0000 18352.3593 -65687.4430 219.4342 -65556.9527 -65564.3784 219.2108 -2424.8299 -2460.3858 308102.3660 -2464.4995 -2417.8188 ENERGY: 1460 7199.8660 6467.3720 2134.7812 200.9412 -108280.0722 8231.3155 0.0000 0.0000 18465.5908 -65580.2053 220.7881 -65448.8355 -65458.2464 220.9718 -2514.7050 -2458.2355 308102.3660 -2494.0322 -2461.6706 ENERGY: 1470 7206.6186 6322.7438 2135.3655 193.2397 -108073.8756 8235.8975 0.0000 0.0000 18469.6416 -65510.3688 220.8365 -65376.6378 -65393.8798 221.1526 -2602.2074 -2365.9390 308102.3660 -2365.7931 -2344.9191 ENERGY: 1480 7190.5009 6442.8080 2156.2532 189.7293 -108059.7820 8203.9562 0.0000 0.0000 18492.3304 -65384.2039 221.1078 -65257.6314 -65245.7120 221.1144 -2919.3585 -2567.2330 308102.3660 -2449.3814 -2470.0856 ENERGY: 1490 7127.6328 6373.7365 2165.6124 193.0548 -108010.3177 8226.9998 0.0000 0.0000 18573.6265 -65349.6548 222.0798 -65219.0198 -65221.0470 222.2801 -2813.2711 -2406.1161 308102.3660 -2442.1483 -2468.3046 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500 7110.0285 6456.5958 2138.9514 216.4188 -108008.3464 8170.5858 0.0000 0.0000 18673.3784 -65242.3879 223.2725 -65114.7456 -65105.2329 221.7909 -2714.7902 -2391.7208 308102.3660 -2319.0623 -2368.5640 ENERGY: 1510 7149.4430 6366.8514 2132.1564 211.8120 -107876.7657 8082.4571 0.0000 0.0000 18757.8226 -65176.2233 224.2822 -65046.3596 -65043.7756 223.1529 -2740.3277 -2592.7697 308102.3660 -2464.2120 -2479.8595 ENERGY: 1520 7194.3540 6382.3156 2115.6075 184.4617 -107793.9571 8021.1225 0.0000 0.0000 18799.2237 -65096.8721 224.7772 -64963.8862 -64970.8339 224.0322 -2689.5180 -2697.3064 308102.3660 -2678.3650 -2681.0428 ENERGY: 1530 7174.5420 6543.3383 2120.5251 190.4058 -107742.3462 7982.7815 0.0000 0.0000 18786.1438 -64944.6098 224.6208 -64813.4585 -64812.9448 224.6520 -2438.3421 -2530.5314 308102.3660 -2645.0294 -2609.6549 ENERGY: 1540 7250.5417 6505.6639 2119.3964 188.4763 -107822.9131 8051.1081 0.0000 0.0000 18840.5553 -64867.1714 225.2714 -64733.4133 -64740.6719 225.3266 -2500.9496 -2509.9941 308102.3660 -2516.0061 -2483.8398 ENERGY: 1550 7259.7214 6502.2403 2136.5661 198.7986 -107967.6196 8157.1253 0.0000 0.0000 18882.2939 -64830.8740 225.7705 -64694.9186 -64708.5863 226.0314 -2707.1297 -2539.8562 308102.3660 -2562.9855 -2532.3594 ENERGY: 1560 7316.9285 6432.9245 2157.6666 209.6786 -107881.3695 8260.2089 0.0000 0.0000 18732.4045 -64771.5578 223.9783 -64630.2233 -64662.0914 225.6017 -2716.9573 -2351.8112 308102.3660 -2382.0086 -2391.5298 ENERGY: 1570 7315.7999 6549.4537 2113.2300 180.1050 -108034.8978 8393.2490 0.0000 0.0000 18805.4463 -64677.6139 224.8516 -64542.1429 -64550.3002 224.8338 -2869.8208 -2403.4533 308102.3660 -2322.7514 -2343.3766 ENERGY: 1580 7328.6070 6494.3614 2129.4790 205.5267 -108076.0274 8438.6983 0.0000 0.0000 18885.7104 -64593.6447 225.8113 -64457.0876 -64468.0349 226.3607 -2745.9552 -2259.6011 308102.3660 -2295.8387 -2327.8503 ENERGY: 1590 7278.6408 6576.3927 2119.4855 205.5318 -108180.3581 8397.3931 0.0000 0.0000 19086.2075 -64516.7066 228.2086 -64382.0276 -64383.7060 228.0921 -2591.5960 -2241.6568 308102.3660 -2167.6062 -2199.9195 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600 7287.9621 6516.8807 2136.2204 221.3808 -108047.6613 8393.0586 0.0000 0.0000 19044.5987 -64447.5599 227.7111 -64311.0904 -64317.7813 228.1648 -2511.8752 -2396.2300 308102.3660 -2305.1601 -2320.2661 ENERGY: 1610 7212.9891 6622.2785 2125.2051 195.7183 -108224.6882 8427.0815 0.0000 0.0000 19322.8442 -64318.5716 231.0380 -64188.2135 -64171.5008 229.0037 -2282.9679 -2385.3431 308102.3660 -2407.3776 -2403.0473 ENERGY: 1620 7211.2737 6543.6114 2141.7569 200.8759 -108055.7175 8457.8393 0.0000 0.0000 19328.5297 -64171.8307 231.1060 -64040.9963 -64027.3563 230.5238 -1953.2257 -2138.8216 308102.3660 -2286.7688 -2249.3643 ENERGY: 1630 7257.1872 6520.6195 2141.2115 206.3941 -108120.3664 8417.8942 0.0000 0.0000 19450.9803 -64126.0797 232.5701 -63991.7746 -63988.0947 230.5900 -2017.6828 -2172.7410 308102.3660 -2119.7899 -2091.7029 ENERGY: 1640 7258.4837 6507.8652 2150.4209 207.9040 -107980.5172 8357.5399 0.0000 0.0000 19420.9057 -64077.3978 232.2105 -63946.4939 -63927.0177 231.3690 -2457.9468 -2471.7579 308102.3660 -2375.8211 -2352.1025 ENERGY: 1650 7210.8336 6606.9980 2134.4823 196.8602 -107951.0745 8331.7279 0.0000 0.0000 19393.5763 -64076.5963 231.8838 -63942.3143 -63933.6960 230.4287 -2475.0272 -2332.9489 308102.3660 -2392.2715 -2397.2572 ENERGY: 1660 7214.8053 6654.7171 2124.9246 205.9535 -107897.9196 8267.1936 0.0000 0.0000 19522.5689 -63907.7566 233.4261 -63772.5648 -63768.0314 231.7500 -2442.0804 -2174.7963 308102.3660 -2215.4200 -2228.0628 ENERGY: 1670 7260.1122 6650.2323 2121.9111 205.4444 -107885.4046 8306.6711 0.0000 0.0000 19536.3970 -63804.6364 233.5914 -63668.7982 -63666.0366 232.8503 -2531.1919 -2205.7925 308102.3660 -2129.7519 -2156.5053 ENERGY: 1680 7286.2758 6526.1577 2125.5528 211.5004 -107748.6797 8384.1736 0.0000 0.0000 19466.8334 -63748.1861 232.7597 -63609.9017 -63614.5915 232.7700 -2446.0591 -2241.9439 308102.3660 -2182.6679 -2207.2869 ENERGY: 1690 7339.4316 6554.7439 2158.4959 207.0542 -107900.6693 8426.2375 0.0000 0.0000 19537.2032 -63677.5031 233.6011 -63536.8192 -63548.8092 232.5208 -2385.9120 -2332.7944 308102.3660 -2296.0429 -2300.1953 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1700 7350.9940 6553.5388 2133.3248 197.8424 -107703.0186 8358.4952 0.0000 0.0000 19462.3987 -63646.4247 232.7066 -63508.6009 -63507.9894 232.9113 -2077.2863 -2176.0377 308102.3660 -2268.6501 -2262.5802 ENERGY: 1710 7398.6614 6608.4973 2147.3030 210.3394 -107792.5865 8283.6146 0.0000 0.0000 19564.5357 -63579.6352 233.9279 -63440.0791 -63445.5747 233.1835 -2118.7810 -2239.8560 308102.3660 -2200.4186 -2178.2677 ENERGY: 1720 7482.8127 6614.8950 2116.2944 209.4722 -107764.6444 8236.5945 0.0000 0.0000 19630.0035 -63474.5720 234.7106 -63334.8088 -63340.8293 235.1110 -2336.2873 -2393.4274 308102.3660 -2347.7173 -2316.1193 ENERGY: 1730 7426.1736 6674.8218 2139.8774 215.5065 -107731.5907 8288.1570 0.0000 0.0000 19532.3114 -63454.7430 233.5426 -63311.4147 -63328.8339 234.6578 -2479.8923 -2372.7328 308102.3660 -2421.6966 -2401.7009 ENERGY: 1740 7405.5815 6650.1331 2119.0169 210.9760 -107608.6295 8264.8163 0.0000 0.0000 19559.7929 -63398.3128 233.8712 -63256.3084 -63267.3700 234.1981 -2417.0055 -2165.9347 308102.3660 -2210.6477 -2226.4140 ENERGY: 1750 7396.1088 6706.8347 2121.3473 193.8069 -107576.7321 8207.0324 0.0000 0.0000 19661.7656 -63289.8364 235.0904 -63150.0194 -63152.5478 234.7185 -2558.0810 -2307.9534 308102.3660 -2195.4313 -2212.3230 ENERGY: 1760 7462.3023 6624.4017 2132.9869 208.7427 -107595.1587 8154.7156 0.0000 0.0000 19823.5776 -63188.4319 237.0252 -63048.4487 -63050.7429 236.9942 -2797.6787 -2614.2277 308102.3660 -2451.2604 -2479.5273 ENERGY: 1770 7457.6035 6621.0803 2137.1793 208.7893 -107511.5667 8118.1606 0.0000 0.0000 19841.4110 -63127.3427 237.2384 -62985.8783 -62992.0257 237.4043 -2689.7960 -2652.0796 308102.3660 -2678.5364 -2693.7732 ENERGY: 1780 7482.5587 6681.7644 2149.9534 224.6010 -107509.0878 8119.2071 0.0000 0.0000 19826.9226 -63024.0805 237.0652 -62881.2186 -62891.7766 237.5620 -2271.5731 -2424.6523 308102.3660 -2506.7621 -2514.8187 ENERGY: 1790 7413.6094 6743.2675 2137.0133 205.9350 -107484.1293 8176.8852 0.0000 0.0000 19854.3533 -62953.0655 237.3931 -62808.4663 -62824.0169 238.0027 -2163.1124 -2470.5695 308102.3660 -2436.4042 -2421.9158 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1800 7457.0574 6674.4773 2114.4166 213.0776 -107446.0779 8175.4190 0.0000 0.0000 19950.6743 -62860.9557 238.5448 -62722.1393 -62714.3201 238.1766 -2273.0244 -2590.8647 308102.3660 -2551.3223 -2521.9814 ENERGY: 1810 7452.3092 6713.0287 2130.7676 214.1408 -107370.2596 8118.0573 0.0000 0.0000 19957.9061 -62784.0497 238.6313 -62641.5736 -62645.9105 238.2392 -2239.3106 -2413.9858 308102.3660 -2535.7142 -2506.9014 ENERGY: 1820 7500.4645 6701.5482 2151.7910 214.7220 -107351.4890 8058.2122 0.0000 0.0000 19989.8039 -62734.9471 239.0127 -62591.7639 -62597.3882 238.6319 -2226.8081 -2154.4355 308102.3660 -2253.2508 -2232.5725 ENERGY: 1830 7459.5652 6719.3105 2137.6731 224.5870 -107244.0911 8030.0231 0.0000 0.0000 19997.9027 -62675.0296 239.1095 -62531.9453 -62535.8250 239.3718 -2724.0615 -2468.1641 308102.3660 -2292.9659 -2292.5256 ENERGY: 1840 7438.5962 6729.0725 2135.5286 212.4850 -107040.9106 7950.2620 0.0000 0.0000 19918.2713 -62656.6951 238.1574 -62511.9237 -62519.3164 238.2829 -2886.4463 -2509.0443 308102.3660 -2551.6102 -2565.9015 ENERGY: 1850 7476.5205 6766.7420 2149.3273 210.7175 -107133.0840 7910.3353 0.0000 0.0000 20050.2669 -62569.1745 239.7356 -62425.7837 -62426.3501 239.4190 -2764.3552 -2403.7459 308102.3660 -2405.9661 -2435.9090 ENERGY: 1860 7490.0716 6702.1355 2150.7269 209.6348 -106963.7358 7837.3957 0.0000 0.0000 20069.1210 -62504.6503 239.9611 -62358.2045 -62369.5680 240.5312 -2541.9096 -2312.1443 308102.3660 -2321.6978 -2344.1724 ENERGY: 1870 7438.8264 6694.7472 2133.3798 230.2379 -106893.0519 7773.1818 0.0000 0.0000 20174.7954 -62447.8833 241.2246 -62304.0690 -62304.1762 240.1669 -2759.2885 -2735.7458 308102.3660 -2516.6673 -2537.3875 ENERGY: 1880 7484.8822 6714.0709 2143.6015 229.2055 -106972.8828 7797.4367 0.0000 0.0000 20234.0485 -62369.6375 241.9331 -62224.0966 -62230.0454 241.1797 -2566.2796 -2715.0459 308102.3660 -2764.4233 -2766.4472 ENERGY: 1890 7494.0384 6736.3649 2132.2436 221.5381 -107078.6089 7870.9245 0.0000 0.0000 20263.7004 -62359.7992 242.2876 -62213.5823 -62220.1119 242.1742 -2471.0650 -2614.1105 308102.3660 -2673.9673 -2646.6194 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1900 7561.2987 6810.8429 2139.0042 217.6257 -106931.1134 7855.5735 0.0000 0.0000 20145.1557 -62201.6128 240.8702 -62057.4538 -62056.2284 241.1512 -2315.1474 -2354.5953 308102.3660 -2508.3852 -2484.0277 ENERGY: 1910 7547.0021 6846.3877 2133.2856 218.8622 -107018.9075 7893.9308 0.0000 0.0000 20282.4314 -62097.0077 242.5116 -61950.0073 -61959.5545 241.7713 -2395.8405 -2255.5923 308102.3660 -2277.4099 -2259.4855 ENERGY: 1920 7520.5273 6745.4382 2135.5673 217.9363 -106920.4125 7975.1395 0.0000 0.0000 20218.1053 -62107.6985 241.7424 -61959.0220 -61971.4483 242.0692 -2591.7777 -2323.3864 308102.3660 -2276.0194 -2282.0510 ENERGY: 1930 7588.6460 6829.1539 2157.3787 211.1947 -107045.3831 7984.8682 0.0000 0.0000 20260.2161 -62013.9255 242.2459 -61867.1931 -61872.2221 241.5736 -2836.1466 -2537.2173 308102.3660 -2435.5237 -2461.4929 ENERGY: 1940 7611.0109 6799.9886 2160.9851 226.3874 -106887.7481 7941.6476 0.0000 0.0000 20245.9026 -61901.8257 242.0748 -61753.7618 -61763.0984 242.6810 -2411.5894 -2194.8088 308102.3660 -2318.6701 -2345.0888 ENERGY: 1950 7615.0674 6809.1599 2177.9879 203.8863 -107008.7088 7980.4351 0.0000 0.0000 20328.2514 -61893.9208 243.0594 -61744.1281 -61757.7703 243.3959 -2315.7705 -2240.8537 308102.3660 -2181.0089 -2186.8047 ENERGY: 1960 7569.1081 6650.9996 2187.4373 214.8968 -106900.7323 8084.5226 0.0000 0.0000 20327.6220 -61866.1458 243.0519 -61719.1027 -61720.3014 243.4503 -2241.7195 -2278.4288 308102.3660 -2269.2225 -2263.3105 ENERGY: 1970 7553.7963 6798.8164 2166.0130 199.7691 -106986.7625 8147.8949 0.0000 0.0000 20290.7085 -61829.7643 242.6105 -61678.1399 -61696.3273 243.4947 -2113.8329 -2196.8906 308102.3660 -2272.4572 -2251.4387 ENERGY: 1980 7581.0285 6794.7829 2202.4006 215.3548 -106912.7669 8098.2721 0.0000 0.0000 20297.5644 -61723.3635 242.6925 -61573.7840 -61583.7046 243.8182 -1839.4995 -1842.0083 308102.3660 -2006.2940 -1971.6293 ENERGY: 1990 7568.4852 6881.4702 2208.5103 210.2188 -107054.4795 8087.6219 0.0000 0.0000 20442.8560 -61655.3170 244.4297 -61506.9819 -61510.5669 244.0328 -2203.7767 -2049.4773 308102.3660 -1962.4028 -1935.0351 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 7650.9868 6812.5597 2196.7302 219.1972 -107121.0260 8107.0865 0.0000 0.0000 20558.9474 -61575.5181 245.8178 -61424.3720 -61437.3587 245.8784 -2601.9112 -2274.2393 308102.3660 -2161.7690 -2150.9332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES ENERGY: 2010 7669.3550 6830.0728 2202.6136 215.7333 -107148.7622 8158.0584 0.0000 0.0000 20527.6341 -61545.2951 245.4434 -61392.4705 -61410.2324 246.4429 -2712.7845 -2324.9335 308102.3660 -2342.1180 -2359.5803 ENERGY: 2020 7658.0961 6833.7986 2181.5231 203.1807 -107091.8257 8193.9306 0.0000 0.0000 20541.2115 -61480.0851 245.6057 -61326.6082 -61345.3618 246.1535 -2269.1137 -1956.8224 308102.3660 -2049.7046 -2071.8173 ENERGY: 2030 7577.8871 6797.2468 2175.4318 213.6194 -106942.4260 8123.5859 0.0000 0.0000 20637.3400 -61417.3150 246.7551 -61266.4250 -61274.2981 246.4195 -2226.4941 -2087.1965 308102.3660 -1988.3920 -2020.1851 ENERGY: 2040 7661.7646 6892.3568 2189.7553 219.2416 -107104.8610 8020.7253 0.0000 0.0000 20709.6792 -61411.3382 247.6200 -61259.3329 -61268.2864 247.3838 -2219.2763 -2218.0785 308102.3660 -2144.5701 -2140.0963 ENERGY: 2050 7699.2319 6717.8399 2195.8160 196.1334 -106993.2862 8091.2779 0.0000 0.0000 20698.9699 -61394.0172 247.4920 -61244.5611 -61241.7968 247.6956 -2293.5522 -2318.0490 308102.3660 -2303.3669 -2301.6637 ENERGY: 2060 7648.3274 6889.2856 2172.3813 202.3050 -107183.7914 8202.0029 0.0000 0.0000 20742.3405 -61327.1488 248.0106 -61173.2946 -61187.5899 247.4108 -2255.5374 -2231.7556 308102.3660 -2261.9121 -2244.3343 ENERGY: 2070 7603.4456 6832.7985 2191.2436 227.5655 -107032.2274 8230.9063 0.0000 0.0000 20663.8437 -61282.4242 247.0720 -61131.5077 -61133.0110 247.4446 -2154.5208 -2001.9115 308102.3660 -2140.0122 -2126.6793 ENERGY: 2080 7629.9234 6936.2199 2135.2717 196.8691 -107149.7174 8187.1616 0.0000 0.0000 20859.6541 -61204.6175 249.4132 -61052.6962 -61057.6962 247.5566 -2258.1136 -2014.5028 308102.3660 -1945.6251 -1933.2705 ENERGY: 2090 7713.6522 6881.7453 2159.2925 203.1741 -107133.4157 8162.4792 0.0000 0.0000 20884.3887 -61128.6838 249.7090 -60981.5597 -60966.7026 249.0752 -2465.0989 -2185.0430 308102.3660 -2183.1677 -2186.9387 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2100 7632.4112 6892.7051 2145.4450 203.7268 -107079.4476 8199.9269 0.0000 0.0000 20888.0545 -61117.1781 249.7528 -60964.3441 -60969.9721 250.1033 -2245.4522 -2037.5806 308102.3660 -2028.8659 -2039.3830 ENERGY: 2110 7648.9309 6912.3128 2158.9520 225.9540 -107088.9594 8117.4361 0.0000 0.0000 20893.4690 -61131.9046 249.8176 -60977.4097 -60986.7616 249.1084 -2403.6652 -2277.2718 308102.3660 -2176.6568 -2190.4447 ENERGY: 2120 7651.8440 6976.6127 2173.1081 238.4216 -107059.4550 8006.9855 0.0000 0.0000 20946.6329 -61065.8502 250.4532 -60916.1156 -60906.1734 249.7877 -2134.4228 -2132.6505 308102.3660 -2155.0461 -2160.4145 ENERGY: 2130 7616.4998 6811.7640 2169.4514 213.1540 -106867.3542 8020.0609 0.0000 0.0000 21013.7456 -61022.6786 251.2557 -60872.4190 -60862.7666 249.5615 -2285.5034 -2299.6780 308102.3660 -2209.5862 -2191.0269 ENERGY: 2140 7694.6963 6830.5887 2187.4663 220.9057 -106884.1493 7989.5875 0.0000 0.0000 20964.0024 -60996.9025 250.6609 -60844.2080 -60842.3010 249.7120 -2527.1821 -2524.0656 308102.3660 -2432.6966 -2424.5065 ENERGY: 2150 7703.2880 6890.4730 2187.9657 195.1996 -107061.8224 7986.5853 0.0000 0.0000 21130.1425 -60968.1683 252.6474 -60814.1255 -60816.9269 251.0721 -2343.5845 -2246.9515 308102.3660 -2419.4195 -2405.0705 ENERGY: 2160 7698.5303 6871.6427 2178.4158 213.5828 -106841.7707 7897.1992 0.0000 0.0000 21071.3297 -60911.0703 251.9442 -60757.2266 -60758.4267 250.8402 -2437.3392 -2263.5934 308102.3660 -2182.4740 -2192.0916 ENERGY: 2170 7701.1177 6933.9826 2152.8564 214.4690 -106766.9699 7870.9240 0.0000 0.0000 21051.9452 -60841.6751 251.7124 -60692.3947 -60675.4506 251.0203 -2617.9079 -2444.7956 308102.3660 -2380.3512 -2387.6814 ENERGY: 2180 7759.2785 6938.0536 2143.2482 200.8197 -106725.2213 7860.3136 0.0000 0.0000 21046.8525 -60776.6552 251.6515 -60620.4016 -60630.2708 251.4910 -2655.0967 -2461.6435 308102.3660 -2407.3688 -2425.0962 ENERGY: 2190 7773.9431 6993.2618 2156.8027 203.6090 -106716.6607 7864.9725 0.0000 0.0000 20982.8667 -60741.2050 250.8865 -60582.0014 -60601.8056 252.0064 -2410.1710 -2264.8458 308102.3660 -2375.3759 -2382.9336 LDB: LOAD: AVG 1.92929 MAX 2.25014 MSGS: TOTAL 336 MAXC 7 MAXP 7 None LDB: LOAD: AVG 1.92929 MAX 1.96752 MSGS: TOTAL 336 MAXC 7 MAXP 7 Refine ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2200 7725.0321 6900.1422 2187.9566 223.0414 -106671.4431 7895.5812 0.0000 0.0000 21027.7957 -60711.8940 251.4237 -60555.2802 -60564.6306 251.5856 -2338.9450 -2206.9920 308102.3660 -2164.7964 -2175.7877 ENERGY: 2210 7805.2887 6981.8480 2160.1516 204.9444 -106934.5337 8013.2092 0.0000 0.0000 21081.3872 -60687.7046 252.0645 -60532.8242 -60534.2446 251.7762 -2444.5633 -2346.2277 308102.3660 -2291.2686 -2298.0873 ENERGY: 2220 7784.0508 6840.5634 2180.4169 212.9373 -106797.9619 8109.8256 0.0000 0.0000 21033.1242 -60637.0436 251.4874 -60480.6240 -60487.4132 251.8763 -2322.1429 -2218.7990 308102.3660 -2275.3427 -2272.2143 ENERGY: 2230 7825.1312 6972.7589 2182.6618 217.9715 -106976.2666 8198.8171 0.0000 0.0000 20934.5534 -60644.3727 250.3088 -60489.6943 -60487.8239 250.9004 -2070.1942 -2004.4079 308102.3660 -2081.6292 -2083.7378 ENERGY: 2240 7814.8514 6947.0807 2178.5698 192.4476 -106894.1142 8141.1712 0.0000 0.0000 21013.3447 -60606.6489 251.2509 -60448.4148 -60459.6682 251.3780 -2202.4053 -2175.0818 308102.3660 -2081.7339 -2063.2396 ENERGY: 2250 7814.4590 6966.2112 2178.4904 214.9897 -106738.2848 8059.2784 0.0000 0.0000 20997.8421 -60507.0140 251.0655 -60348.5935 -60362.0072 251.6102 -2335.2948 -2334.6280 308102.3660 -2323.0155 -2312.4004 ENERGY: 2260 7798.8304 6943.7996 2174.7550 214.5933 -106734.2422 8029.4214 0.0000 0.0000 21108.2538 -60464.5887 252.3857 -60305.9679 -60317.8709 252.0430 -2192.3137 -2190.0734 308102.3660 -2242.2909 -2220.1482 ENERGY: 2270 7825.0159 7030.7674 2155.6467 209.7709 -106610.9717 7897.5891 0.0000 0.0000 21036.4273 -60455.7544 251.5269 -60298.3299 -60303.1023 252.4330 -2166.0678 -2130.0603 308102.3660 -2153.0834 -2151.0451 ENERGY: 2280 7749.0246 6915.8259 2134.4969 208.7441 -106455.8507 7872.8128 0.0000 0.0000 21198.0148 -60376.9317 253.4589 -60221.8349 -60217.4630 251.9782 -2317.4472 -2198.7221 308102.3660 -2134.3717 -2141.2396 ENERGY: 2290 7836.5434 6970.6703 2162.4672 201.6037 -106513.1911 7835.2794 0.0000 0.0000 21200.6485 -60305.9786 253.4904 -60150.0505 -60147.9211 252.8644 -2335.0141 -2157.1128 308102.3660 -2180.5384 -2197.1081 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2300 7773.4850 6910.8667 2177.3287 196.0395 -106351.2221 7812.1222 0.0000 0.0000 21245.9313 -60235.4487 254.0319 -60084.4589 -60062.0349 253.1828 -2500.5635 -2322.7905 308102.3660 -2216.2276 -2230.3337 ENERGY: 2310 7812.4407 6954.2872 2184.0962 195.0347 -106473.1947 7843.7760 0.0000 0.0000 21288.4777 -60195.0821 254.5406 -60037.7729 -60038.8733 253.5059 -2285.4024 -2075.9636 308102.3660 -2218.0715 -2230.2585 ENERGY: 2320 7868.7838 6992.7175 2175.7007 215.7817 -106438.4345 7922.7504 0.0000 0.0000 21144.3387 -60118.3616 252.8171 -59958.6893 -59968.6256 253.9876 -2387.1062 -2162.1722 308102.3660 -2073.3987 -2073.7598 ENERGY: 2330 7917.1981 6904.6210 2161.7138 198.3692 -106356.9305 7943.0735 0.0000 0.0000 21176.4229 -60055.5321 253.2008 -59895.6832 -59905.2640 252.8216 -2430.9596 -2194.3140 308102.3660 -2211.6176 -2207.7053 ENERGY: 2340 7940.5750 6974.9861 2174.8225 197.8828 -106424.1000 7962.0982 0.0000 0.0000 21159.1119 -60014.6235 252.9938 -59858.1510 -59852.9303 253.1784 -2328.7304 -2133.5781 308102.3660 -2153.6727 -2152.1897 ENERGY: 2350 7934.4337 6987.7888 2177.6525 216.1889 -106429.3861 7921.5027 0.0000 0.0000 21242.8771 -59948.9425 253.9953 -59787.0377 -59802.3202 254.0048 -2316.5131 -2091.6083 308102.3660 -2113.8000 -2095.1695 ENERGY: 2360 7939.8133 7071.3459 2174.6318 191.1609 -106431.2009 7819.7855 0.0000 0.0000 21328.5485 -59905.9149 255.0197 -59746.7027 -59750.5709 255.4568 -2377.7957 -2132.7474 308102.3660 -2106.7470 -2100.1441 ENERGY: 2370 7940.7595 6989.3866 2165.7736 207.0700 -106369.7124 7842.5578 0.0000 0.0000 21342.0591 -59882.1058 255.1812 -59723.3804 -59724.0412 255.9559 -2455.0017 -2156.3042 308102.3660 -2127.8818 -2114.6286 ENERGY: 2380 7913.8047 7058.8621 2167.0570 210.7892 -106499.2139 7931.5425 0.0000 0.0000 21354.1973 -59862.9611 255.3264 -59700.6158 -59713.5195 255.7766 -2577.6925 -2258.8624 308102.3660 -2201.9674 -2197.4620 ENERGY: 2390 8002.4902 6985.4122 2176.9969 205.7585 -106450.6752 7938.4887 0.0000 0.0000 21315.5681 -59825.9606 254.8645 -59665.6722 -59669.9710 256.0380 -2591.5375 -2219.4891 308102.3660 -2244.2378 -2233.7444 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400 7936.4418 6999.7099 2166.1309 203.6903 -106386.4612 7854.9525 0.0000 0.0000 21436.1700 -59789.3658 256.3065 -59630.4634 -59628.5214 255.9597 -2611.4792 -2240.6189 308102.3660 -2201.5288 -2218.5161 ENERGY: 2410 7897.7935 6924.3949 2174.9058 221.5195 -106314.3354 7832.3580 0.0000 0.0000 21514.3391 -59749.0247 257.2411 -59589.3861 -59589.9110 256.5026 -2345.8684 -2081.6677 308102.3660 -2124.6964 -2147.2305 ENERGY: 2420 7877.3627 6927.0951 2172.7101 214.9721 -106315.3376 7894.3457 0.0000 0.0000 21563.4937 -59665.3581 257.8289 -59504.9745 -59507.4594 257.2762 -2488.0149 -2349.1075 308102.3660 -2137.7288 -2162.7936 ENERGY: 2430 7867.4624 6925.8131 2184.7925 216.7009 -106144.7854 7923.3843 0.0000 0.0000 21409.4966 -59617.1356 255.9876 -59459.1087 -59451.4796 255.8148 -2325.5174 -2295.8637 308102.3660 -2397.3810 -2391.7121 ENERGY: 2440 7931.7326 6992.7087 2166.8193 212.3876 -106269.9111 7881.5115 0.0000 0.0000 21555.9261 -59528.8253 257.7384 -59368.9709 -59366.6106 256.4244 -1822.4637 -1775.9016 308102.3660 -1962.3929 -1960.2830 ENERGY: 2450 8002.4506 7057.5244 2167.0458 211.9460 -106339.5647 7889.0175 0.0000 0.0000 21478.7183 -59532.8621 256.8152 -59373.2449 -59368.0724 257.6291 -2274.5671 -2143.4270 308102.3660 -1896.9521 -1874.6462 ENERGY: 2460 8007.0404 7008.5101 2170.9819 211.0438 -106292.5798 7995.2607 0.0000 0.0000 21471.8982 -59427.8447 256.7337 -59267.4461 -59265.7600 257.3665 -2602.6465 -2367.1395 308102.3660 -2317.0669 -2309.4652 ENERGY: 2470 7977.2811 7099.2890 2185.8467 210.0161 -106486.1435 8053.3042 0.0000 0.0000 21558.6524 -59401.7541 257.7710 -59241.6353 -59237.1433 257.8039 -2465.6334 -2113.5718 308102.3660 -2222.1308 -2216.3630 ENERGY: 2480 7994.8518 7038.4258 2177.3985 200.8539 -106443.8790 8076.0424 0.0000 0.0000 21579.7235 -59376.5831 258.0229 -59211.9690 -59223.1157 258.7702 -2248.8723 -1855.1885 308102.3660 -1946.9292 -1951.3400 ENERGY: 2490 8010.7794 7134.7167 2186.4784 214.6537 -106628.2757 8105.8076 0.0000 0.0000 21655.6879 -59320.1520 258.9312 -59156.3056 -59162.9886 258.5433 -2379.0192 -2023.9186 308102.3660 -1895.0313 -1916.7166 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500 7986.6027 6994.8728 2165.4387 204.6784 -106490.0734 8140.4289 0.0000 0.0000 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2159.7154 204.8480 -106469.2924 7982.1766 0.0000 0.0000 21885.1659 -59150.9209 261.6750 -58985.7906 -58992.3425 261.6996 -2217.8283 -1993.7928 308102.3660 -2108.0787 -2089.7048 ENERGY: 2560 8001.7709 7034.9570 2163.7160 218.4896 -106217.6381 7968.5086 0.0000 0.0000 21734.2220 -59095.9739 259.8702 -58932.0755 -58931.9507 260.3436 -2407.3379 -2101.4387 308102.3660 -2042.3348 -2034.2417 ENERGY: 2570 7995.5672 7076.6410 2174.2391 204.6549 -106243.1988 7899.2793 0.0000 0.0000 21839.2129 -59053.6044 261.1256 -58890.1478 -58888.1763 260.3683 -2374.8403 -2048.7193 308102.3660 -2079.4039 -2092.0520 ENERGY: 2580 8076.4374 7060.6340 2168.2729 222.8865 -106308.8999 7851.8856 0.0000 0.0000 21896.5781 -59032.2055 261.8115 -58865.2306 -58876.0746 261.6447 -2375.5834 -2026.9186 308102.3660 -2029.1378 -2031.3785 ENERGY: 2590 8039.1656 7006.0107 2163.6966 224.6382 -106275.2801 7885.0412 0.0000 0.0000 21954.4960 -59002.2318 262.5040 -58834.0954 -58847.8312 262.4311 -2320.7118 -2041.6568 308102.3660 -2015.8193 -2026.9267 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2600 7997.3747 7026.9836 2168.1744 206.9506 -106211.3651 7916.2503 0.0000 0.0000 21919.2313 -58976.4002 262.0823 -58810.6296 -58812.6807 261.7798 -2246.5227 -2047.3944 308102.3660 -2048.0769 -2040.4188 ENERGY: 2610 8013.6570 7014.6183 2171.8040 214.5696 -106120.7380 7916.7003 0.0000 0.0000 21878.9741 -58910.4149 261.6010 -58749.2100 -58732.9039 260.8538 -2307.7101 -2099.1746 308102.3660 -2062.9244 -2064.0076 ENERGY: 2620 8085.6203 7091.6833 2157.7422 220.4978 -106329.8233 7903.3451 0.0000 0.0000 22036.5821 -58834.3527 263.4855 -58670.3933 -58665.3310 261.6289 -2369.9496 -2136.1953 308102.3660 -2130.0484 -2113.0852 ENERGY: 2630 8050.3816 7023.5944 2182.6308 224.1982 -106190.8134 7870.5118 0.0000 0.0000 22026.0362 -58813.4604 263.3594 -58651.2287 -58638.2799 262.9853 -2437.6635 -2178.5225 308102.3660 -2128.1482 -2132.7621 ENERGY: 2640 8062.3760 7071.3556 2186.2629 219.1420 -106112.1725 7849.3141 0.0000 0.0000 21983.7296 -58739.9922 262.8535 -58573.1527 -58577.2001 261.8014 -2530.4066 -2248.6490 308102.3660 -2243.3149 -2237.8904 ENERGY: 2650 8097.1494 7138.9172 2198.2463 209.0390 -106151.8731 7865.0155 0.0000 0.0000 21878.8650 -58764.6406 261.5997 -58597.1962 -58601.7461 262.0231 -2469.6967 -2144.7434 308102.3660 -2170.2550 -2176.8513 ENERGY: 2660 8165.3277 7155.6728 2168.5676 224.8667 -106164.8833 7819.2095 0.0000 0.0000 21930.6668 -58700.5722 262.2191 -58535.2596 -58531.3868 262.2476 -2588.4227 -2225.4169 308102.3660 -2160.6877 -2166.2546 ENERGY: 2670 8144.5191 7143.8285 2154.3241 212.7027 -106083.8297 7700.8608 0.0000 0.0000 22067.6044 -58659.9901 263.8564 -58494.7071 -58489.9467 263.1132 -2564.7920 -2206.1567 308102.3660 -2194.8856 -2200.7751 ENERGY: 2680 8069.9756 7203.8620 2131.1877 223.1108 -105956.5471 7672.9298 0.0000 0.0000 21998.1133 -58657.3679 263.0255 -58488.4605 -58496.3834 263.2736 -2716.7868 -2396.5660 308102.3660 -2282.5476 -2293.8576 ENERGY: 2690 8097.9803 7112.4949 2150.5132 205.9921 -105821.6720 7618.7847 0.0000 0.0000 22008.0408 -58627.8660 263.1442 -58463.4221 -58452.1427 262.6822 -2658.2010 -2377.9156 308102.3660 -2398.8937 -2389.5135 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2700 8057.6464 7229.8430 2130.6314 216.0129 -105870.0368 7577.7202 0.0000 0.0000 22088.4280 -58569.7547 264.1054 -58407.2583 -58388.4382 263.3726 -2567.6476 -2333.0316 308102.3660 -2351.3018 -2353.1024 ENERGY: 2710 8025.2462 7149.3250 2165.4160 213.5080 -105642.2867 7553.5891 0.0000 0.0000 22001.4731 -58533.7294 263.0657 -58364.9611 -58371.2668 263.6475 -2380.3155 -2161.3382 308102.3660 -2225.5460 -2209.4614 ENERGY: 2720 8087.7296 7106.2916 2140.2423 221.1378 -105729.8336 7581.5310 0.0000 0.0000 22083.6181 -58509.2832 264.0479 -58342.0295 -58342.2578 263.2015 -2544.8250 -2322.1791 308102.3660 -2249.5042 -2249.4182 ENERGY: 2730 8000.0751 7002.6414 2152.9034 209.7249 -105687.8021 7607.5936 0.0000 0.0000 22200.0637 -58514.8001 265.4402 -58348.9697 -58342.0905 263.7722 -2446.0896 -2216.6624 308102.3660 -2255.3694 -2261.8628 ENERGY: 2740 8041.2939 7130.9298 2168.5031 213.5906 -105773.9063 7559.1866 0.0000 0.0000 22208.7831 -58451.6191 265.5444 -58287.5692 -58273.5390 264.3602 -2423.3746 -2235.9662 308102.3660 -2202.7084 -2213.6095 ENERGY: 2750 8063.9665 7007.8170 2169.4428 212.1003 -105537.7359 7456.3890 0.0000 0.0000 22193.6456 -58434.3746 265.3634 -58267.2638 -58264.2521 263.9401 -2687.8038 -2508.2249 308102.3660 -2324.9710 -2335.2808 ENERGY: 2760 8104.7645 7123.6074 2156.4705 214.3630 -105621.6537 7497.2384 0.0000 0.0000 22066.6976 -58458.5122 263.8455 -58289.6660 -58291.2282 263.6180 -2721.2351 -2567.1892 308102.3660 -2582.2733 -2586.2680 ENERGY: 2770 8123.9622 7135.8802 2139.2828 204.5266 -105750.1327 7531.1843 0.0000 0.0000 22233.2675 -58382.0293 265.8372 -58213.1007 -58215.6057 264.8484 -2650.6176 -2460.9996 308102.3660 -2448.2687 -2442.3063 ENERGY: 2780 8158.4582 7130.4194 2166.1354 202.6834 -105838.1223 7513.6054 0.0000 0.0000 22313.2062 -58353.6141 266.7930 -58186.4952 -58181.1609 265.9412 -2869.6321 -2597.7648 308102.3660 -2600.5199 -2591.6766 ENERGY: 2790 8168.2876 7205.0937 2183.5613 227.5655 -105895.2676 7582.4365 0.0000 0.0000 22155.4814 -58372.8415 264.9071 -58200.3431 -58214.4423 266.4356 -2514.4463 -2220.0518 308102.3660 -2344.5984 -2343.1448 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800 8137.6490 7141.6095 2156.7966 227.2203 -105804.7770 7618.5590 0.0000 0.0000 22147.8846 -58375.0580 264.8163 -58205.8203 -58206.2386 264.5158 -2646.1773 -2327.7725 308102.3660 -2239.7912 -2257.4505 ENERGY: 2810 8149.5637 7275.0974 2158.5779 207.7689 -105962.6327 7709.4693 0.0000 0.0000 22112.2508 -58349.9046 264.3902 -58179.9703 -58183.0573 264.5974 -2651.9169 -2409.8049 308102.3660 -2364.8657 -2369.1797 ENERGY: 2820 8203.6579 7070.8257 2151.1543 220.0333 -105924.9246 7741.4424 0.0000 0.0000 22244.2191 -58293.5919 265.9681 -58121.0848 -58132.9134 265.3817 -2546.1879 -2326.3388 308102.3660 -2366.0885 -2376.6951 ENERGY: 2830 8238.0833 7225.2341 2174.5651 221.0110 -106099.0164 7767.6330 0.0000 0.0000 22202.8933 -58269.5968 265.4740 -58101.4689 -58094.8938 265.8521 -2439.8612 -2334.6464 308102.3660 -2300.4526 -2298.4292 ENERGY: 2840 8210.1246 7127.9423 2184.4375 225.1201 -106004.4475 7828.1346 0.0000 0.0000 22233.4495 -58195.2388 265.8394 -58024.2905 -58028.2148 266.3669 -2273.5542 -2202.1153 308102.3660 -2263.0086 -2257.7278 ENERGY: 2850 8199.5613 7230.8493 2155.6843 205.2224 -106176.9665 7870.9859 0.0000 0.0000 22341.6262 -58173.0371 267.1328 -58002.5471 -58003.2188 266.5303 -2253.0007 -2181.0031 308102.3660 -2164.1059 -2154.5857 ENERGY: 2860 8235.0707 7034.3667 2200.6393 229.9770 -106205.0270 7950.3378 0.0000 0.0000 22427.3203 -58127.3151 268.1574 -57959.4145 -57949.6369 267.7634 -2295.0988 -2131.7703 308102.3660 -2203.7004 -2194.2180 ENERGY: 2870 8155.3777 7178.4475 2202.8640 225.9006 -106293.9707 7994.4877 0.0000 0.0000 22419.2807 -58117.6125 268.0613 -57945.9012 -57950.4198 267.9029 -2038.4675 -1800.4203 308102.3660 -1929.6918 -1938.6646 ENERGY: 2880 8135.5936 7149.4328 2182.8090 225.4432 -106173.4597 8037.9972 0.0000 0.0000 22401.7489 -58040.4350 267.8517 -57871.5274 -57864.1505 267.0128 -1965.0748 -1753.8158 308102.3660 -1736.0623 -1742.9719 ENERGY: 2890 8157.8890 7281.9503 2183.4946 215.7257 -106306.4650 8047.8526 0.0000 0.0000 22431.6550 -57987.8978 268.2092 -57820.1239 -57808.3466 268.1268 -2356.0048 -2174.2258 308102.3660 -1955.2304 -1970.3664 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2900 8207.8995 7163.4757 2189.5830 215.6232 -106186.2792 8030.9754 0.0000 0.0000 22433.9090 -57944.8133 268.2362 -57771.9266 -57779.2612 268.0719 -2405.7937 -2252.8941 308102.3660 -2275.4082 -2272.6565 ENERGY: 2910 8102.3769 7318.6563 2190.4137 220.7173 -106045.1103 7935.8067 0.0000 0.0000 22325.9578 -57951.1815 266.9454 -57780.2068 -57778.1586 266.8848 -1934.8829 -1866.0978 308102.3660 -2028.7155 -2036.7741 ENERGY: 2920 8165.1873 7346.2679 2179.3990 200.9372 -106061.7314 7923.4319 0.0000 0.0000 22326.4356 -57920.0725 266.9512 -57749.2254 -57746.9285 267.0794 -2083.4132 -1996.3142 308102.3660 -1898.2507 -1879.1685 ENERGY: 2930 8122.2449 7188.7156 2182.5642 204.2853 -105921.5235 7922.2285 0.0000 0.0000 22396.9292 -57904.5559 267.7940 -57733.5401 -57731.1277 267.4609 -2397.3371 -2284.5550 308102.3660 -2164.4881 -2157.9526 ENERGY: 2940 8185.7063 7235.6584 2161.0810 207.4669 -106099.8790 7920.4809 0.0000 0.0000 22499.4151 -57890.0705 269.0194 -57719.9635 -57712.6712 267.9839 -2215.8919 -2039.3204 308102.3660 -2220.1340 -2205.2075 ENERGY: 2950 8155.3304 7105.0660 2138.2469 215.7591 -105845.4987 7934.2546 0.0000 0.0000 22428.1752 -57868.6664 268.1676 -57695.7870 -57698.7573 268.3413 -2151.6200 -1985.4710 308102.3660 -1934.9152 -1946.9297 ENERGY: 2960 8171.7717 7220.5036 2152.4106 209.4547 -105998.4661 7897.1379 0.0000 0.0000 22509.5452 -57837.6423 269.1406 -57667.5166 -57657.5195 267.6183 -2160.8617 -2057.0807 308102.3660 -2029.0485 -2048.6317 ENERGY: 2970 8161.7160 7107.1065 2164.4025 219.6483 -105711.1834 7905.9708 0.0000 0.0000 22365.1928 -57787.1465 267.4146 -57617.0023 -57606.9236 268.3107 -1876.0330 -1847.9039 308102.3660 -1957.6515 -1959.9851 ENERGY: 2980 8164.7100 7306.2826 2171.1750 219.4924 -105754.7385 7838.2457 0.0000 0.0000 22290.1665 -57764.6663 266.5175 -57590.0405 -57596.8368 267.1615 -1679.3493 -1711.8425 308102.3660 -1737.5405 -1750.9228 ENERGY: 2990 8188.3185 7034.7884 2140.2673 207.6025 -105612.6992 7779.9104 0.0000 0.0000 22529.5810 -57732.2312 269.3801 -57557.6047 -57562.6706 268.0343 -1990.9709 -2011.2901 308102.3660 -1840.3495 -1837.7851 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 8152.2796 7263.5983 2157.6060 224.6223 -105667.9574 7719.3326 0.0000 0.0000 22494.1135 -57656.4051 268.9560 -57482.3077 -57484.9902 268.8294 -1982.3878 -2087.6289 308102.3660 -2101.3847 -2107.8810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES ENERGY: 3010 8217.1839 7212.5924 2161.2481 200.7627 -105661.0879 7754.9162 0.0000 0.0000 22482.9777 -57631.4069 268.8229 -57457.2441 -57459.1500 269.0005 -2015.7872 -2107.8416 308102.3660 -2071.3285 -2059.8786 ENERGY: 3020 8175.0253 7367.9952 2174.1891 223.5214 -105616.1377 7762.2643 0.0000 0.0000 22260.2515 -57652.8908 266.1598 -57478.3999 -57480.6408 268.0804 -1927.2159 -2046.9735 308102.3660 -2079.5666 -2073.3599 ENERGY: 3030 8205.8625 7275.3660 2163.3235 212.6464 -105510.9588 7820.2395 0.0000 0.0000 22247.2823 -57586.2387 266.0047 -57414.0233 -57408.9009 267.1713 -1924.8318 -1999.9493 308102.3660 -1993.9891 -1987.4613 ENERGY: 3040 8197.9834 7285.1284 2110.3444 211.0639 -105579.2858 7787.5107 0.0000 0.0000 22434.5399 -57552.7151 268.2437 -57380.2624 -57377.4340 267.1781 -1849.0880 -1946.2652 308102.3660 -1967.8214 -1972.6305 ENERGY: 3050 8158.9445 7242.2397 2111.4680 203.5480 -105483.9579 7769.1689 0.0000 0.0000 22438.3493 -57560.2395 268.2893 -57382.0318 -57399.8923 267.8782 -2069.8541 -2198.3687 308102.3660 -2036.3247 -2050.6248 ENERGY: 3060 8213.0886 7239.4952 2144.1049 215.4446 -105573.7195 7777.0140 0.0000 0.0000 22511.1415 -57473.4308 269.1596 -57298.7631 -57303.1719 269.0042 -2032.7845 -2178.3129 308102.3660 -2208.6999 -2223.9503 ENERGY: 3070 8202.4026 7232.5761 2148.5909 224.7592 -105661.0435 7812.8481 0.0000 0.0000 22579.2098 -57460.6568 269.9735 -57285.4562 -57290.9595 269.0547 -1904.7215 -2119.0939 308102.3660 -2115.0511 -2128.1496 ENERGY: 3080 8203.4665 7288.4412 2143.4538 207.7598 -105801.7479 7825.9462 0.0000 0.0000 22694.6190 -57438.0615 271.3534 -57262.4871 -57267.9735 270.6556 -1630.8999 -1861.4108 308102.3660 -2029.1754 -2029.0346 ENERGY: 3090 8186.5215 7294.9604 2158.1039 221.2982 -105638.8076 7853.7827 0.0000 0.0000 22515.9434 -57408.1975 269.2171 -57234.8334 -57231.3440 270.0289 -1771.5320 -2010.4443 308102.3660 -1886.1725 -1875.5724 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3100 8196.5598 7274.2687 2170.7103 220.4284 -105655.1357 7804.0024 0.0000 0.0000 22581.6122 -57407.5540 270.0022 -57235.2831 -57226.3530 269.0263 -2025.2029 -2193.6464 308102.3660 -2140.4176 -2141.4071 ENERGY: 3110 8225.6077 7347.5943 2166.4085 221.1875 -105668.1822 7745.3325 0.0000 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2178.5872 213.6397 -105379.5519 7512.3918 0.0000 0.0000 22646.8789 -57242.8954 270.7826 -57067.4856 -57067.5477 270.8010 -2344.1685 -2376.3582 308102.3660 -2180.9782 -2168.0527 ENERGY: 3170 8328.2872 7327.8812 2173.8366 213.1152 -105459.3865 7496.4929 0.0000 0.0000 22698.3444 -57221.4290 271.3980 -57045.8236 -57046.2706 271.4747 -2700.1075 -2720.2943 308102.3660 -2633.6345 -2625.9800 ENERGY: 3180 8249.8259 7238.0146 2170.5997 234.2865 -105283.6239 7483.3960 0.0000 0.0000 22657.1227 -57250.3784 270.9051 -57070.3520 -57086.2982 270.9769 -2470.3891 -2468.5934 308102.3660 -2586.0925 -2588.4289 ENERGY: 3190 8288.1041 7357.4565 2141.3097 221.1145 -105381.7148 7467.7459 0.0000 0.0000 22649.0369 -57256.9472 270.8084 -57080.6263 -57080.3340 270.7286 -2450.9654 -2482.7781 308102.3660 -2463.6172 -2469.5281 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200 8249.3407 7221.2016 2162.3915 233.6922 -105305.4833 7515.7238 0.0000 0.0000 22742.8891 -57180.2445 271.9306 -57006.7555 -56996.0109 270.9446 -2346.2738 -2348.0260 308102.3660 -2418.4601 -2416.8447 ENERGY: 3210 8272.8715 7264.6979 2149.5483 218.1684 -105228.0000 7544.2760 0.0000 0.0000 22645.1674 -57133.2706 270.7621 -56955.6087 -56960.6962 270.4960 -2296.9055 -2288.5261 308102.3660 -2290.5831 -2297.0647 ENERGY: 3220 8227.0725 7261.1920 2163.7045 243.5910 -105303.7423 7521.1135 0.0000 0.0000 22771.3140 -57115.7548 272.2705 -56939.0771 -56938.9052 270.8222 -2258.4119 -2200.9923 308102.3660 -2234.5700 -2238.1729 ENERGY: 3230 8252.1575 7267.0400 2163.3273 237.1743 -105370.9060 7505.2325 0.0000 0.0000 22870.7785 -57075.1961 273.4597 -56897.7614 -56899.1141 271.8027 -2144.8872 -2095.7146 308102.3660 -2145.3629 -2144.3716 ENERGY: 3240 8250.6475 7230.8186 2178.7549 224.0163 -105285.0332 7626.2115 0.0000 0.0000 22747.0125 -57027.5718 271.9799 -56851.8810 -56846.0568 272.2456 -2280.1476 -2218.9016 308102.3660 -2159.6604 -2147.2265 ENERGY: 3250 8351.7118 7301.0999 2162.1554 215.5721 -105383.4596 7740.5806 0.0000 0.0000 22684.5234 -56927.8164 271.2327 -56748.6284 -56757.2693 271.4038 -2371.3671 -2244.7114 308102.3660 -2284.2389 -2282.3468 ENERGY: 3260 8358.4484 7363.4692 2164.9467 203.7669 -105558.1825 7731.6135 0.0000 0.0000 22848.3911 -56887.5467 273.1920 -56708.3699 -56715.0688 272.5736 -2078.2191 -1910.4761 308102.3660 -2048.4579 -2044.4924 ENERGY: 3270 8270.8500 7291.3000 2185.3884 230.2023 -105391.4693 7753.6905 0.0000 0.0000 22785.0923 -56874.9457 272.4352 -56696.2242 -56699.0053 271.8032 -2121.5965 -1941.1335 308102.3660 -1917.6808 -1918.1512 ENERGY: 3280 8356.1018 7412.6057 2171.9516 204.4054 -105599.4281 7689.6632 0.0000 0.0000 22886.5813 -56878.1190 273.6487 -56699.1496 -56701.5718 273.1040 -2354.8889 -2175.7071 308102.3660 -2045.5392 -2036.1179 ENERGY: 3290 8340.1518 7343.9484 2171.4135 220.0532 -105338.4480 7617.4818 0.0000 0.0000 22778.1152 -56867.2840 272.3518 -56686.1889 -56696.2691 273.2635 -2471.7042 -2281.0547 308102.3660 -2303.4340 -2297.3665 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3300 8332.7376 7393.5513 2158.1937 216.9205 -105385.5725 7600.4378 0.0000 0.0000 22873.0814 -56810.6501 273.4873 -56631.8625 -56632.7300 273.1730 -2220.0282 -2019.9759 308102.3660 -2124.9938 -2118.1113 ENERGY: 3310 8373.8988 7249.2688 2146.0894 223.7200 -105371.5105 7624.0663 0.0000 0.0000 23051.9784 -56702.4888 275.6263 -56521.6302 -56530.8617 273.9609 -2278.3753 -2043.0902 308102.3660 -2034.9764 -2042.8197 ENERGY: 3320 8432.0726 7438.2993 2139.9532 223.6094 -105484.5200 7591.1325 0.0000 0.0000 22966.2480 -56693.2051 274.6012 -56509.0314 -56529.3822 274.9981 -2420.8887 -2230.0457 308102.3660 -2113.9664 -2121.7160 ENERGY: 3330 8398.9219 7261.0493 2136.7005 214.8376 -105331.9232 7632.2895 0.0000 0.0000 22988.6129 -56699.5114 274.8686 -56516.9107 -56529.1173 274.7217 -2416.3525 -2220.9558 308102.3660 -2271.6065 -2270.7140 ENERGY: 3340 8481.2083 7440.3591 2130.4819 229.1771 -105363.4007 7628.3875 0.0000 0.0000 22806.7831 -56647.0038 272.6945 -56465.2763 -56473.7276 273.4523 -2222.4421 -2096.4857 308102.3660 -2152.1081 -2149.8207 ENERGY: 3350 8500.8477 7323.0522 2134.0584 204.0089 -105335.7323 7615.0340 0.0000 0.0000 22942.4689 -56616.2623 274.3169 -56434.8530 -56440.9710 274.4328 -2302.9542 -2152.0098 308102.3660 -2092.3353 -2087.9205 ENERGY: 3360 8483.4282 7393.0711 2165.4038 236.1056 -105468.7260 7720.8212 0.0000 0.0000 22871.0006 -56598.8954 273.4624 -56414.5114 -56430.8399 274.3901 -2310.0056 -2158.1334 308102.3660 -2177.4022 -2178.7438 ENERGY: 3370 8476.7679 7347.9847 2168.0380 205.6581 -105295.6026 7709.4095 0.0000 0.0000 22908.1594 -56479.5850 273.9067 -56299.0289 -56302.1497 274.6540 -2340.2520 -2132.0402 308102.3660 -2113.9640 -2113.9138 ENERGY: 3380 8480.3452 7441.1689 2165.2397 222.4340 -105520.1550 7698.3225 0.0000 0.0000 23039.5790 -56473.0657 275.4780 -56290.1701 -56301.1145 275.6988 -2315.1533 -2075.6836 308102.3660 -2089.8789 -2086.7979 ENERGY: 3390 8423.7901 7379.4375 2151.0270 230.9389 -105395.9008 7714.1729 0.0000 0.0000 23078.2062 -56418.3281 275.9399 -56237.4854 -56241.0292 276.8136 -2269.2126 -2017.3109 308102.3660 -2046.3322 -2033.3752 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3400 8425.5994 7383.6017 2157.3780 216.9120 -105271.5054 7729.4117 0.0000 0.0000 22943.1074 -56415.4952 274.3245 -56232.5568 -56243.5649 275.4876 -2175.0565 -1946.7089 308102.3660 -1956.0743 -1958.3652 ENERGY: 3410 8418.9299 7340.8736 2164.1040 231.6931 -105310.4000 7725.5983 0.0000 0.0000 23027.2966 -56401.9044 275.3312 -56219.4796 -56226.4456 275.0357 -2303.0356 -2089.1970 308102.3660 -1993.2223 -1988.9425 ENERGY: 3420 8414.7121 7328.9043 2148.5646 210.8829 -105274.0855 7671.0088 0.0000 0.0000 23133.9802 -56366.0326 276.6068 -56188.8278 -56176.4121 275.3983 -2248.1639 -2098.2536 308102.3660 -2114.8217 -2122.9779 ENERGY: 3430 8467.1315 7460.3423 2151.5597 229.7708 -105432.1428 7780.4134 0.0000 0.0000 22966.2421 -56376.6830 274.6012 -56194.2992 -56200.5910 276.2931 -2065.2637 -1923.1406 308102.3660 -1990.9497 -1976.6240 ENERGY: 3440 8385.3586 7302.8911 2123.7592 219.0946 -105231.4288 7840.5452 0.0000 0.0000 23001.0277 -56358.7524 275.0171 -56178.2934 -56176.7975 274.9581 -2210.9842 -1983.3185 308102.3660 -1896.4374 -1889.9356 ENERGY: 3450 8451.4344 7442.0958 2142.7229 219.0445 -105439.1551 7769.2395 0.0000 0.0000 23059.8410 -56354.7770 275.7203 -56175.9325 -56167.8585 274.6951 -2486.8611 -2137.3904 308102.3660 -2111.3660 -2103.1475 ENERGY: 3460 8475.7035 7395.0858 2143.9861 227.4736 -105376.9887 7679.5819 0.0000 0.0000 23090.6520 -56364.5058 276.0887 -56182.5400 -56185.9103 276.2135 -2389.9133 -1903.7728 308102.3660 -1988.9780 -1997.4501 ENERGY: 3470 8449.9393 7462.5408 2133.9433 217.8326 -105382.3361 7731.8481 0.0000 0.0000 23031.6034 -56354.6286 275.3827 -56175.3804 -56168.1540 275.4691 -2275.8983 -1813.3570 308102.3660 -1782.9786 -1793.3590 ENERGY: 3480 8460.4972 7345.0334 2137.9133 220.7335 -105363.7917 7775.4825 0.0000 0.0000 23072.4468 -56351.6849 275.8710 -56167.6783 -56178.1535 275.8230 -2473.4910 -2034.5981 308102.3660 -1941.7588 -1941.2456 ENERGY: 3490 8498.1532 7469.1949 2142.0819 217.2507 -105551.7948 7712.1641 0.0000 0.0000 23152.4096 -56360.5405 276.8271 -56178.8214 -56178.6462 276.9335 -2415.7213 -2054.3399 308102.3660 -2042.8363 -2043.8306 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500 8541.3045 7295.6164 2150.4970 230.1920 -105373.2733 7640.3837 0.0000 0.0000 23191.6012 -56323.6784 277.2957 -56139.9928 -56148.2949 277.4097 -2363.6385 -2031.1973 308102.3660 -2027.3116 -2017.8798 ENERGY: 3510 8532.7427 7389.9815 2168.3568 219.6764 -105319.4078 7647.6316 0.0000 0.0000 23098.4868 -56262.5318 276.1824 -56078.1615 -56089.3630 276.7354 -2283.4709 -1996.1448 308102.3660 -2011.5964 -2009.3634 ENERGY: 3520 8500.9688 7333.8344 2160.0478 216.8806 -105247.2427 7692.9281 0.0000 0.0000 23122.1464 -56220.4366 276.4653 -56038.4148 -56039.8580 276.5675 -2259.9034 -1994.3337 308102.3660 -1950.2807 -1942.5333 ENERGY: 3530 8470.4575 7371.5086 2179.2487 224.7697 -105365.2923 7703.1835 0.0000 0.0000 23174.3937 -56241.7306 277.0900 -56058.2268 -56063.1034 277.4126 -2345.6900 -2079.7760 308102.3660 -2073.9457 -2050.5043 ENERGY: 3540 8411.4916 7360.2110 2176.1615 230.4923 -105165.9628 7732.9523 0.0000 0.0000 23044.7840 -56209.8701 275.5403 -56026.2732 -56031.3209 276.6940 -2260.5391 -1939.6187 308102.3660 -2018.2994 -2008.5051 ENERGY: 3550 8457.0326 7337.7394 2184.2427 235.6966 -105381.1598 7736.3838 0.0000 0.0000 23283.2222 -56146.8424 278.3912 -55966.2754 -55959.9595 276.7725 -2214.2930 -1822.4815 308102.3660 -1821.9392 -1829.1544 ENERGY: 3560 8549.5706 7301.5033 2172.8348 223.4423 -105262.0768 7724.5476 0.0000 0.0000 23169.2945 -56120.8839 277.0290 -55937.5091 -55942.1982 277.6125 -2371.5048 -1933.7076 308102.3660 -1856.0375 -1865.9415 ENERGY: 3570 8505.7051 7381.5880 2145.9927 230.3986 -105262.8008 7707.0375 0.0000 0.0000 23235.3560 -56056.7228 277.8189 -55875.6297 -55869.5214 276.6805 -2534.6442 -2156.9193 308102.3660 -1994.7453 -2022.4150 ENERGY: 3580 8494.7472 7372.3352 2168.8210 237.5374 -105226.0767 7651.6135 0.0000 0.0000 23291.0913 -56009.9311 278.4853 -55829.5276 -55820.9365 278.4776 -2517.7741 -2213.3650 308102.3660 -2203.4741 -2213.7443 ENERGY: 3590 8464.9574 7426.2241 2164.3023 223.3535 -105275.2957 7601.2177 0.0000 0.0000 23399.9534 -55995.2872 279.7869 -55815.3666 -55803.5772 278.2397 -2089.7599 -1854.6980 308102.3660 -1943.5628 -1951.9081 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600 8505.5215 7389.1353 2173.7949 221.8511 -105176.2788 7545.0026 0.0000 0.0000 23353.7323 -55987.2411 279.2343 -55805.9261 -55799.1847 279.0333 -2321.7190 -2072.0687 308102.3660 -1943.5668 -1927.8347 ENERGY: 3610 8535.1570 7438.1585 2142.0311 230.2700 -105122.4025 7594.4744 0.0000 0.0000 23196.2834 -55986.0281 277.3517 -55799.4679 -55811.4292 277.8203 -2466.0335 -2225.4958 308102.3660 -2150.1188 -2145.5803 ENERGY: 3620 8532.5886 7371.2775 2136.8439 205.3717 -105313.6506 7634.3971 0.0000 0.0000 23462.1064 -55971.0655 280.5301 -55788.7470 -55783.1592 279.0643 -2343.9642 -2049.8480 308102.3660 -2143.3669 -2131.3248 ENERGY: 3630 8482.8251 7408.9951 2191.0756 236.6607 -105178.2797 7681.4943 0.0000 0.0000 23299.1632 -55878.0657 278.5818 -55695.4689 -55691.9921 279.0577 -2108.2829 -1820.8629 308102.3660 -1876.4494 -1863.7067 ENERGY: 3640 8546.7579 7394.2269 2181.9596 210.3503 -105170.2729 7685.5491 0.0000 0.0000 23270.3526 -55881.0765 278.2373 -55696.6268 -55697.7535 278.3516 -2260.6970 -1906.0225 308102.3660 -1861.2443 -1851.6576 ENERGY: 3650 8571.1250 7368.0688 2162.0537 216.3148 -105063.0906 7631.8962 0.0000 0.0000 23228.2516 -55885.3805 277.7339 -55700.8918 -55701.4341 278.4632 -2513.4270 -2086.8162 308102.3660 -1981.5622 -1989.5241 ENERGY: 3660 8551.9201 7415.2537 2176.4590 212.4040 -105180.8740 7598.8466 0.0000 0.0000 23331.4653 -55894.5253 278.9680 -55705.9197 -55720.8116 278.9423 -2448.7411 -2014.0794 308102.3660 -2052.0288 -2059.7022 ENERGY: 3670 8549.4984 7342.1836 2207.4993 228.1291 -105121.8147 7684.6042 0.0000 0.0000 23185.5853 -55924.3148 277.2238 -55737.9997 -55742.3083 278.7286 -2395.6968 -1982.3691 308102.3660 -1911.5249 -1939.1809 ENERGY: 3680 8613.7984 7387.1044 2172.0738 229.2798 -105143.9411 7680.2534 0.0000 0.0000 23152.9875 -55908.4437 276.8340 -55721.5756 -55728.0662 277.2617 -2389.1501 -2085.0871 308102.3660 -2014.7784 -2024.2499 ENERGY: 3690 8602.2496 7260.3498 2194.5712 224.4659 -105032.2329 7627.1613 0.0000 0.0000 23236.1714 -55887.2637 277.8286 -55702.7869 -55700.0738 277.1173 -2403.5011 -2152.4570 308102.3660 -2108.9018 -2122.7583 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3700 8608.2457 7484.1224 2173.2625 241.9183 -105248.6525 7597.2654 0.0000 0.0000 23246.7120 -55897.1263 277.9547 -55710.3260 -55715.8276 278.0535 -2202.5433 -2036.9513 308102.3660 -2088.3199 -2082.7672 ENERGY: 3710 8667.8767 7254.6708 2161.4057 230.1849 -105106.5195 7567.9266 0.0000 0.0000 23339.0539 -55885.4010 279.0588 -55698.5365 -55704.7411 278.9583 -2264.1239 -2061.8048 308102.3660 -2018.3938 -2002.0486 ENERGY: 3720 8639.1797 7455.2416 2159.4786 224.5635 -105089.2267 7557.1650 0.0000 0.0000 23195.6491 -55857.9492 277.3441 -55672.3523 -55673.7232 278.2851 -2600.2790 -2346.6947 308102.3660 -2233.7532 -2223.7484 ENERGY: 3730 8643.9419 7316.0905 2165.5767 222.6277 -104937.1106 7538.0794 0.0000 0.0000 23190.7874 -55860.0070 277.2860 -55675.2443 -55673.0851 276.7720 -2601.2008 -2212.2498 308102.3660 -2326.3360 -2308.4026 ENERGY: 3740 8595.0527 7578.5805 2190.6809 215.7789 -105136.2141 7474.4621 0.0000 0.0000 23241.3466 -55840.3125 277.8905 -55653.4461 -55659.8586 278.5878 -2618.9890 -2216.8958 308102.3660 -2149.6652 -2161.3653 ENERGY: 3750 8571.8367 7350.0327 2189.4507 243.8605 -104996.0021 7429.0179 0.0000 0.0000 23376.9319 -55834.8717 279.5117 -55648.9936 -55650.4890 279.0233 -2707.4586 -2272.0642 308102.3660 -2260.8883 -2255.3974 ENERGY: 3760 8553.2402 7443.3834 2176.3077 229.5241 -104960.7364 7408.3674 0.0000 0.0000 23320.9658 -55828.9477 278.8425 -55643.3189 -55642.2705 278.7181 -2719.2228 -2320.0689 308102.3660 -2252.2181 -2270.9734 ENERGY: 3770 8483.0455 7447.6589 2176.1567 221.6209 -104937.1694 7395.5431 0.0000 0.0000 23379.0634 -55834.0809 279.5371 -55649.7229 -55644.2763 279.3736 -2397.0773 -2041.3772 308102.3660 -2157.9620 -2156.2068 ENERGY: 3780 8466.7017 7384.2658 2187.3110 226.2683 -104804.7689 7371.3745 0.0000 0.0000 23348.1920 -55820.6556 279.1680 -55636.9323 -55628.8669 279.1028 -2446.8696 -2145.7721 308102.3660 -2040.9257 -2049.7611 ENERGY: 3790 8470.7759 7559.1406 2186.1907 236.6148 -104994.8937 7428.8151 0.0000 0.0000 23349.8517 -55763.5049 279.1879 -55580.8324 -55569.2635 277.8660 -2418.3222 -2211.1087 308102.3660 -2211.2790 -2206.9301 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3800 8519.7599 7364.0128 2186.8332 224.2122 -104850.7434 7525.9169 0.0000 0.0000 23291.6902 -55738.3182 278.4924 -55551.9622 -55554.5801 279.1961 -2273.5402 -2086.2699 308102.3660 -2108.1462 -2106.1006 ENERGY: 3810 8550.2683 7582.0984 2176.8837 217.7832 -104941.4611 7465.2860 0.0000 0.0000 23339.4833 -55609.6582 279.0639 -55425.7443 -55420.4208 278.6221 -2346.7871 -2198.9296 308102.3660 -2167.0302 -2150.1496 ENERGY: 3820 8529.8397 7389.2917 2190.8238 219.0574 -104725.3714 7431.4479 0.0000 0.0000 23400.8270 -55564.0839 279.7974 -55377.4758 -55382.0630 279.3467 -2250.2715 -2070.7495 308102.3660 -2126.7248 -2127.5122 ENERGY: 3830 8536.6221 7560.2784 2165.3795 205.6401 -105013.1711 7467.0149 0.0000 0.0000 23509.7219 -55568.5142 281.0994 -55379.4858 -55391.0729 279.9801 -2144.6329 -2008.2141 308102.3660 -2043.3883 -2045.7026 ENERGY: 3840 8547.2615 7267.2443 2183.0943 234.6913 -104752.0716 7503.9072 0.0000 0.0000 23444.1495 -55571.7235 280.3154 -55384.4421 -55387.7442 280.6407 -2284.2671 -2145.6234 308102.3660 -2012.9292 -2031.6917 ENERGY: 3850 8592.1869 7492.8553 2165.5793 214.5360 -104983.5157 7530.4340 0.0000 0.0000 23424.8352 -55563.0890 280.0844 -55375.5867 -55378.6584 279.1112 -2114.4428 -2058.0549 308102.3660 -2148.0800 -2157.8527 ENERGY: 3860 8565.4779 7339.8246 2193.2316 232.8292 -104848.6395 7542.9601 0.0000 0.0000 23406.9825 -55567.3336 279.8710 -55377.8631 -55389.0167 280.5339 -1890.1920 -1823.4028 308102.3660 -1854.0145 -1852.8163 ENERGY: 3870 8610.4410 7517.6251 2198.6836 204.1127 -105040.0726 7445.5289 0.0000 0.0000 23487.0741 -55576.6071 280.8286 -55385.9009 -55400.7587 280.6941 -2114.8407 -2031.1482 308102.3660 -1916.7331 -1920.2623 ENERGY: 3880 8555.0493 7294.3287 2170.8706 218.5182 -104713.5910 7417.6546 0.0000 0.0000 23465.5596 -55591.6100 280.5714 -55405.4682 -55401.4739 280.6334 -2170.4356 -1996.2108 308102.3660 -2032.6494 -2017.2652 ENERGY: 3890 8599.6788 7445.0916 2158.1907 223.1976 -105027.3461 7471.0354 0.0000 0.0000 23558.2007 -55571.9512 281.6790 -55382.3044 -55392.3200 280.4759 -2220.0955 -1980.5456 308102.3660 -1934.0697 -1954.7641 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3900 8643.0904 7403.8624 2198.9486 222.1083 -104978.4254 7529.3244 0.0000 0.0000 23412.4735 -55568.6180 279.9366 -55379.5301 -55386.3214 281.2840 -2392.4591 -2152.0354 308102.3660 -2061.0797 -2063.3036 ENERGY: 3910 8638.1613 7448.1761 2207.0063 214.2398 -105107.0476 7553.3575 0.0000 0.0000 23464.5788 -55581.5279 280.5596 -55391.2733 -55401.0663 280.6744 -2232.4979 -2029.3362 308102.3660 -2084.8023 -2103.6607 ENERGY: 3920 8621.1134 7581.6597 2159.2183 207.1265 -105056.4951 7551.3144 0.0000 0.0000 23423.5511 -55512.5118 280.0691 -55324.1236 -55327.5413 281.3249 -2125.4548 -1999.9500 308102.3660 -1982.2476 -1969.8254 ENERGY: 3930 8611.9838 7505.9543 2187.2993 222.0618 -104951.1634 7583.8015 0.0000 0.0000 23346.2726 -55493.7901 279.1451 -55304.9048 -55309.5408 280.5530 -2063.4766 -1980.7320 308102.3660 -2006.4916 -1996.5481 ENERGY: 3940 8576.7021 7632.7704 2200.3036 211.3568 -105209.9962 7616.2054 0.0000 0.0000 23469.7921 -55502.8660 280.6220 -55311.7169 -55324.2700 280.8478 -2205.9062 -2092.4554 308102.3660 -2074.5982 -2036.9869 ENERGY: 3950 8579.9470 7504.4350 2235.9388 218.4602 -105029.7486 7580.5340 0.0000 0.0000 23444.2228 -55466.2107 280.3162 -55274.7357 -55288.8231 281.4395 -2332.0185 -2139.1290 308102.3660 -2137.3559 -2120.7359 ENERGY: 3960 8553.7008 7488.8537 2209.5434 231.6537 -104966.1922 7566.1714 0.0000 0.0000 23485.9855 -55430.2838 280.8156 -55242.6748 -55241.8830 281.0869 -2290.3135 -2009.6405 308102.3660 -2068.5235 -2072.5451 ENERGY: 3970 8569.7506 7429.4395 2216.7038 234.9306 -104919.2036 7554.3957 0.0000 0.0000 23543.3107 -55370.6728 281.5010 -55183.5947 -55181.0693 280.8962 -2399.8737 -2105.2051 308102.3660 -1985.1667 -2010.8661 ENERGY: 3980 8508.3974 7465.0104 2186.6408 217.2351 -104967.7765 7555.3120 0.0000 0.0000 23671.6491 -55363.5317 283.0355 -55175.9582 -55174.3862 281.7673 -2434.2059 -2246.4543 308102.3660 -2183.6309 -2217.7997 ENERGY: 3990 8516.5993 7435.1535 2183.1696 211.7912 -104780.5576 7532.1498 0.0000 0.0000 23566.1936 -55335.5007 281.7746 -55145.3819 -55153.1396 281.9805 -2233.9815 -2185.4791 308102.3660 -2210.8572 -2219.4922 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 8524.3119 7522.2678 2197.1109 215.1136 -104824.2481 7541.7792 0.0000 0.0000 23502.1337 -55321.5311 281.0087 -55134.6081 -55129.9178 281.1449 -1821.3581 -1865.5946 308102.3660 -2006.5050 -2021.5918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES ENERGY: 4010 8584.1185 7499.6343 2197.1169 241.6514 -104746.8227 7557.4525 0.0000 0.0000 23377.8408 -55289.0084 279.5225 -55099.5195 -55104.6818 280.8885 -1941.0575 -1983.4763 308102.3660 -1914.3752 -1878.5460 ENERGY: 4020 8585.9508 7533.6524 2212.7843 224.2787 -104690.2668 7501.2277 0.0000 0.0000 23305.6366 -55326.7363 278.6592 -55136.3020 -55144.1224 280.1241 -2110.7361 -2071.5248 308102.3660 -2098.0733 -2076.4389 ENERGY: 4030 8602.3351 7521.0257 2203.0322 232.5661 -104715.5954 7428.7032 0.0000 0.0000 23451.5948 -55276.3383 280.4044 -55090.1093 -55083.0699 279.8581 -2265.8841 -2090.0553 308102.3660 -2085.5265 -2059.7467 ENERGY: 4040 8597.3869 7485.2650 2190.0221 212.8812 -104644.8431 7407.5075 0.0000 0.0000 23505.2040 -55246.5763 281.0454 -55058.2891 -55059.6356 280.7183 -2328.4163 -2107.1106 308102.3660 -2104.7205 -2103.1967 ENERGY: 4050 8589.9323 7529.2934 2194.1026 214.0791 -104712.8774 7445.3063 0.0000 0.0000 23517.7464 -55222.4172 281.1953 -55029.9033 -55046.3077 281.9664 -2477.3455 -2231.7148 308102.3660 -2153.0611 -2161.8601 ENERGY: 4060 8600.8367 7458.6196 2190.9315 218.5518 -104667.4087 7444.4135 0.0000 0.0000 23568.2021 -55185.8536 281.7986 -54996.3274 -55001.3397 282.0937 -2364.2908 -2166.4755 308102.3660 -2172.9541 -2194.3402 ENERGY: 4070 8600.4857 7518.6910 2189.0106 220.0920 -104826.3949 7428.1662 0.0000 0.0000 23678.4874 -55191.4620 283.1173 -55001.6494 -55006.9429 282.9232 -2266.6285 -2201.3781 308102.3660 -2137.5478 -2166.2965 ENERGY: 4080 8635.3429 7381.1204 2197.3378 216.0286 -104819.3700 7474.1510 0.0000 0.0000 23709.0814 -55206.3080 283.4831 -55014.9679 -55023.9294 283.1498 -2085.0525 -2130.0137 308102.3660 -2166.7250 -2168.1669 ENERGY: 4090 8568.4638 7519.7236 2180.4783 218.0887 -104849.5403 7539.0316 0.0000 0.0000 23590.7581 -55232.9963 282.0683 -55045.1972 -55039.2686 282.6764 -1987.5889 -2127.1646 308102.3660 -2122.5131 -2127.9264 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4100 8563.4046 7461.5539 2204.7909 203.1450 -104998.5081 7639.1154 0.0000 0.0000 23709.0563 -55217.4421 283.4828 -55028.0468 -55028.1111 282.1125 -1715.0178 -1814.3319 308102.3660 -1992.5528 -1970.4904 ENERGY: 4110 8610.0935 7556.5919 2181.9756 226.3768 -105124.7348 7688.8154 0.0000 0.0000 23645.7326 -55215.1492 282.7256 -55024.7732 -55026.9985 282.7252 -1860.8260 -1889.5007 308102.3660 -1833.6607 -1827.2579 ENERGY: 4120 8589.8078 7445.0800 2195.0182 222.6181 -104925.8869 7690.5981 0.0000 0.0000 23626.2573 -55156.5074 282.4928 -54964.1533 -54974.3350 282.6565 -2063.3618 -2010.1161 308102.3660 -1949.6932 -1945.4128 ENERGY: 4130 8602.4826 7500.9511 2179.9609 223.0429 -104911.7059 7619.9263 0.0000 0.0000 23645.8042 -55139.5379 282.7265 -54951.8274 -54944.4504 282.0791 -2241.7738 -2138.2902 308102.3660 -2078.6205 -2083.5420 ENERGY: 4140 8572.8732 7641.7358 2206.8439 208.7194 -105067.3117 7484.1118 0.0000 0.0000 23820.8448 -55132.1828 284.8194 -54943.9511 -54938.3355 284.1885 -2226.1648 -2074.7529 308102.3660 -2098.4532 -2096.8777 ENERGY: 4150 8597.9038 7511.4882 2211.8333 229.1271 -104924.7836 7477.6807 0.0000 0.0000 23792.9114 -55103.8391 284.4854 -54912.3659 -54918.4530 285.0543 -2361.8534 -2163.9753 308102.3660 -2093.9101 -2094.0286 ENERGY: 4160 8658.4742 7540.7824 2216.8192 214.3457 -104905.4214 7420.8708 0.0000 0.0000 23752.7153 -55101.4138 284.0048 -54910.2090 -54914.4922 284.3493 -2606.9061 -2431.9869 308102.3660 -2309.7378 -2318.5827 ENERGY: 4170 8617.3795 7488.6994 2198.3798 208.5183 -104783.0227 7507.6204 0.0000 0.0000 23716.9944 -55045.4308 283.5777 -54854.4695 -54857.2940 283.7558 -2246.4969 -2156.1963 308102.3660 -2308.2437 -2315.6134 ENERGY: 4180 8583.2344 7542.7117 2186.3011 200.8573 -104952.6551 7576.9704 0.0000 0.0000 23863.3248 -54999.2554 285.3273 -54813.0759 -54796.4232 283.6354 -1975.8418 -1993.5401 308102.3660 -2030.8265 -2032.7449 ENERGY: 4190 8595.8207 7518.4319 2180.3659 218.1037 -104950.8936 7546.3489 0.0000 0.0000 23936.9518 -54954.8706 286.2077 -54767.7631 -54754.3125 285.0788 -2120.8964 -2157.2626 308102.3660 -2122.5075 -2113.2441 LDB: LOAD: AVG 1.93083 MAX 2.31628 MSGS: TOTAL 336 MAXC 7 MAXP 7 None LDB: LOAD: AVG 1.93083 MAX 1.96942 MSGS: TOTAL 336 MAXC 7 MAXP 7 Refine ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4200 8612.2927 7427.2087 2179.2050 226.3901 -104818.2488 7576.5211 0.0000 0.0000 23827.6370 -54968.9942 284.9006 -54778.7270 -54776.2171 284.4328 -1908.9685 -1945.2955 308102.3660 -2055.3958 -2057.0214 ENERGY: 4210 8678.5563 7504.2649 2191.8881 216.0685 -104841.0275 7615.6091 0.0000 0.0000 23631.1613 -55003.4793 282.5514 -54811.4333 -54814.2175 283.0557 -1908.4462 -1928.6471 308102.3660 -1915.0326 -1915.7128 ENERGY: 4220 8582.7740 7467.9834 2194.2867 218.2220 -104796.8286 7604.9518 0.0000 0.0000 23716.3653 -55012.2454 283.5702 -54821.4259 -54817.7776 282.7842 -2047.7103 -2007.7772 308102.3660 -1975.9930 -1984.2306 ENERGY: 4230 8644.9509 7453.9529 2210.6544 222.3145 -104944.0056 7577.9121 0.0000 0.0000 23844.1799 -54990.0409 285.0984 -54796.9985 -54801.4546 283.4437 -1953.8165 -1907.9707 308102.3660 -1930.0866 -1948.8410 ENERGY: 4240 8648.9690 7432.5171 2190.3288 222.2483 -104963.1980 7560.9209 0.0000 0.0000 23948.8008 -54959.4130 286.3493 -54768.7159 -54763.6028 285.0979 -2124.1002 -2052.3049 308102.3660 -1924.6106 -1932.5067 ENERGY: 4250 8671.0849 7527.9636 2166.9389 222.7646 -104812.2536 7598.0791 0.0000 0.0000 23692.0129 -54933.4095 283.2790 -54739.9631 -54745.0928 283.7911 -2080.0909 -2085.1391 308102.3660 -2093.2338 -2101.0546 ENERGY: 4260 8712.3226 7433.3402 2161.1921 213.1889 -104786.0774 7610.5624 0.0000 0.0000 23749.4626 -54906.0086 283.9659 -54714.3690 -54712.1857 284.1941 -2059.9812 -2078.4400 308102.3660 -2091.7400 -2080.7156 ENERGY: 4270 8603.3573 7568.7944 2165.7850 210.2163 -104907.3220 7566.7364 0.0000 0.0000 23883.7658 -54908.6667 285.5717 -54718.4114 -54709.0287 283.9990 -1897.2249 -1944.0486 308102.3660 -2040.0346 -2033.4079 ENERGY: 4280 8600.4451 7547.1936 2152.3644 215.3478 -104836.7946 7560.1422 0.0000 0.0000 23810.3933 -54950.9081 284.6944 -54760.4841 -54750.6902 284.5146 -2047.3528 -2082.3088 308102.3660 -2019.2883 -2003.3778 ENERGY: 4290 8649.9676 7506.2788 2176.9162 213.7647 -104807.5089 7563.3118 0.0000 0.0000 23793.2164 -54904.0533 284.4891 -54713.6699 -54704.1154 283.1112 -2067.8003 -2028.0657 308102.3660 -2098.6260 -2102.2419 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4300 8782.5018 7612.6612 2181.3110 235.9214 -104991.3317 7595.0633 0.0000 0.0000 23668.7413 -54915.1317 283.0007 -54720.5212 -54725.5679 284.2276 -2421.7615 -2275.7321 308102.3660 -2167.7950 -2163.6384 ENERGY: 4310 8715.9042 7605.1325 2169.8398 198.5818 -104839.7216 7595.9913 0.0000 0.0000 23717.4697 -54836.8023 283.5834 -54646.9945 -54634.8238 283.8656 -2036.7156 -1856.2850 308102.3660 -2068.6577 -2091.4455 ENERGY: 4320 8632.3628 7580.3904 2173.5078 223.5999 -104879.1332 7504.4162 0.0000 0.0000 23878.8216 -54886.0346 285.5126 -54690.7277 -54699.5614 284.0582 -2285.4207 -2139.8515 308102.3660 -1891.6546 -1909.9494 ENERGY: 4330 8730.8384 7469.2897 2151.0726 220.4038 -104807.4533 7459.5647 0.0000 0.0000 23862.7130 -54913.5711 285.3200 -54718.3142 -54725.6878 285.3977 -2439.1102 -2335.1046 308102.3660 -2313.8555 -2326.4413 ENERGY: 4340 8835.0832 7568.8603 2154.5570 226.9143 -105036.0928 7560.0971 0.0000 0.0000 23774.0194 -54916.5615 284.2595 -54720.9888 -54729.0773 285.1093 -2095.1436 -2101.3016 308102.3660 -2197.9664 -2195.8025 ENERGY: 4350 8691.4366 7460.0525 2140.5170 194.0548 -104889.6431 7639.7822 0.0000 0.0000 23808.8330 -54954.9671 284.6758 -54762.2656 -54759.1138 285.0421 -1754.0037 -1781.7493 308102.3660 -1910.8526 -1905.8959 ENERGY: 4360 8701.1936 7581.8304 2179.7831 208.1266 -104983.9082 7615.0565 0.0000 0.0000 23759.9904 -54937.9277 284.0918 -54745.7848 -54741.3421 283.9334 -2023.0665 -2111.5894 308102.3660 -1934.8987 -1926.0320 ENERGY: 4370 8677.5727 7405.8852 2164.6242 212.7748 -105042.9812 7593.0621 0.0000 0.0000 24050.2396 -54938.8227 287.5622 -54744.9747 -54746.8629 285.4572 -2054.2717 -2044.9939 308102.3660 -2169.4623 -2142.4654 ENERGY: 4380 8692.2655 7595.7918 2178.9802 214.0216 -105105.4390 7623.4400 0.0000 0.0000 23882.4660 -54918.4739 285.5562 -54726.8717 -54720.2161 285.8422 -2090.9011 -2020.8175 308102.3660 -2015.8893 -2012.7904 ENERGY: 4390 8759.6845 7535.1483 2171.5408 194.0763 -105150.1582 7682.8634 0.0000 0.0000 23941.3558 -54865.4891 286.2603 -54675.3370 -54663.9418 285.6633 -2153.4142 -1937.6418 308102.3660 -2012.0299 -2001.3825 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4400 8631.8810 7637.3774 2182.7350 188.6117 -105124.1262 7770.1761 0.0000 0.0000 23845.5041 -54867.8409 285.1143 -54674.0376 -54676.7237 285.5463 -1973.2739 -1734.7966 308102.3660 -1777.2335 -1801.0532 ENERGY: 4410 8613.2119 7623.6885 2164.0096 201.3016 -105034.2703 7796.0034 0.0000 0.0000 23804.1084 -54831.9470 284.6193 -54641.8401 -54630.8527 283.8474 -1994.6670 -1770.4296 308102.3660 -1701.8026 -1707.6509 ENERGY: 4420 8645.4741 7596.1906 2141.6360 214.6668 -105172.9382 7851.0933 0.0000 0.0000 23994.0843 -54729.7930 286.8908 -54541.9787 -54522.5314 285.3594 -1983.9408 -1790.0763 308102.3660 -1796.8746 -1812.3379 ENERGY: 4430 8682.4905 7611.1863 2177.7269 194.1311 -105057.4100 7808.1115 0.0000 0.0000 23813.8713 -54769.8924 284.7360 -54575.8669 -54578.7481 284.6625 -1875.7110 -1728.6159 308102.3660 -1713.4338 -1709.1030 ENERGY: 4440 8695.8147 7484.8374 2186.6190 197.2391 -104890.2690 7763.6973 0.0000 0.0000 23777.3038 -54784.7577 284.2988 -54589.3444 -54596.5041 284.0964 -1836.3253 -1739.6126 308102.3660 -1750.9344 -1760.0919 ENERGY: 4450 8743.8417 7579.7732 2200.6993 207.2018 -105018.6458 7720.4546 0.0000 0.0000 23779.6864 -54786.9889 284.3273 -54594.6250 -54588.2133 284.1971 -1942.0768 -1894.4985 308102.3660 -1796.2559 -1778.7667 ENERGY: 4460 8761.6725 7467.9266 2203.3465 208.9728 -104723.0183 7581.9962 0.0000 0.0000 23687.5351 -54811.5685 283.2255 -54615.8551 -54620.5537 283.8006 -2025.7100 -1942.8698 308102.3660 -1998.4483 -1995.7233 ENERGY: 4470 8826.7624 7635.9679 2197.9732 233.7765 -104910.9761 7471.4551 0.0000 0.0000 23777.1972 -54767.8438 284.2975 -54572.9681 -54575.0901 284.3550 -1937.2152 -1857.6255 308102.3660 -1843.5779 -1837.2473 ENERGY: 4480 8815.4730 7440.4888 2181.2445 212.4405 -104667.0441 7443.5749 0.0000 0.0000 23812.3171 -54761.5051 284.7174 -54564.8361 -54573.3267 285.1452 -2227.0539 -2066.9344 308102.3660 -1946.4875 -1948.2663 ENERGY: 4490 8828.2179 7579.1972 2193.2816 219.8213 -104768.7748 7513.2732 0.0000 0.0000 23698.2048 -54736.7788 283.3530 -54540.9374 -54546.0486 284.3078 -2478.7556 -2354.4440 308102.3660 -2230.8307 -2239.5468 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4500 8895.2933 7380.7760 2182.9582 220.0041 -104603.2384 7525.6763 0.0000 0.0000 23688.5150 -54710.0156 283.2372 -54514.3302 -54518.0563 283.4853 -2166.7272 -2002.8140 308102.3660 -2173.2928 -2184.7647 ENERGY: 4510 8859.9260 7694.2783 2186.0453 218.1854 -104807.5142 7499.8480 0.0000 0.0000 23622.8935 -54726.3377 282.4526 -54528.9053 -54538.1824 283.8220 -2011.8606 -1928.9832 308102.3660 -1867.3726 -1873.2422 ENERGY: 4520 8843.8168 7526.6477 2178.9271 232.0701 -104657.4878 7407.8966 0.0000 0.0000 23786.6378 -54681.4917 284.4104 -54483.8345 -54493.5906 284.9425 -2343.8307 -2251.6017 308102.3660 -2101.1186 -2095.2461 ENERGY: 4530 8831.0715 7661.4127 2178.5105 218.4282 -104797.8021 7408.5422 0.0000 0.0000 23788.7056 -54711.1316 284.4351 -54513.3547 -54522.3141 285.3298 -2267.6006 -2173.7530 308102.3660 -2260.7299 -2254.8322 ENERGY: 4540 8800.5544 7591.0727 2152.1945 213.0344 -104665.1403 7473.5387 0.0000 0.0000 23753.0101 -54681.7354 284.0083 -54484.6544 -54489.6953 284.7459 -2034.1177 -1866.8916 308102.3660 -2016.3821 -2001.1115 ENERGY: 4550 8836.5723 7642.8743 2163.7321 218.9323 -104819.6812 7496.0577 0.0000 0.0000 23801.4403 -54660.0721 284.5874 -54463.1009 -54468.4085 284.2333 -2223.4142 -2049.9720 308102.3660 -1874.9567 -1893.8227 ENERGY: 4560 8811.5475 7559.4478 2160.3970 222.6876 -104803.2103 7481.7152 0.0000 0.0000 23884.7742 -54682.6409 285.5838 -54486.3203 -54488.3172 285.5924 -2580.1700 -2440.5214 308102.3660 -2302.7323 -2299.3150 ENERGY: 4570 8789.2556 7588.8927 2179.1787 211.5526 -104726.2763 7497.4042 0.0000 0.0000 23815.5878 -54644.4047 284.7566 -54449.2383 -54447.0964 285.2919 -2306.1563 -2212.8521 308102.3660 -2336.2063 -2347.5628 ENERGY: 4580 8710.3192 7601.2048 2180.8212 216.3590 -104771.5972 7461.4686 0.0000 0.0000 23970.3731 -54631.0513 286.6073 -54437.1201 -54431.0669 285.8788 -1939.9563 -1872.5069 308102.3660 -2005.7403 -1983.0975 ENERGY: 4590 8681.9150 7570.8233 2174.9831 221.2131 -104749.4435 7463.2110 0.0000 0.0000 23984.2180 -54653.0800 286.7728 -54457.4292 -54456.9617 286.1562 -2139.4104 -2013.3587 308102.3660 -1929.3317 -1927.6264 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4600 8718.9190 7639.4572 2171.7282 228.8508 -104784.6045 7481.0547 0.0000 0.0000 23893.7124 -54650.8823 285.6907 -54455.8547 -54452.3085 285.4077 -2323.3524 -2162.7454 308102.3660 -2120.3381 -2113.8820 ENERGY: 4610 8704.8796 7457.3168 2154.2359 220.4884 -104760.6178 7513.1711 0.0000 0.0000 24044.2756 -54666.2504 287.4909 -54471.8648 -54464.9288 285.4944 -2157.0906 -1951.5033 308102.3660 -2043.2810 -2045.4274 ENERGY: 4620 8739.0396 7672.5599 2150.4019 218.1309 -105077.7451 7533.7908 0.0000 0.0000 24102.6944 -54661.1275 288.1894 -54466.6893 -54459.2929 286.7102 -2336.2018 -2158.7319 308102.3660 -2034.4795 -2036.9540 ENERGY: 4630 8800.4006 7485.8310 2133.5744 214.5905 -104996.7933 7557.1562 0.0000 0.0000 24090.4140 -54714.8266 288.0426 -54516.2296 -54522.4295 287.9095 -2336.5073 -2133.5819 308102.3660 -2190.9090 -2180.5868 ENERGY: 4640 8877.1030 7662.3277 2131.0031 213.1805 -104982.7369 7586.2893 0.0000 0.0000 23843.3782 -54669.4552 285.0888 -54470.5207 -54477.8168 286.4187 -2084.1899 -1880.8208 308102.3660 -1976.7103 -1978.7356 ENERGY: 4650 8846.9573 7576.8949 2125.8937 206.5782 -104938.1241 7563.6771 0.0000 0.0000 23998.0668 -54620.0560 286.9384 -54422.7132 -54424.8494 286.4623 -2287.4196 -2001.3222 308102.3660 -1918.8295 -1916.2190 ENERGY: 4660 8805.9569 7570.2504 2142.5120 220.4772 -104875.8845 7453.0308 0.0000 0.0000 24076.3066 -54607.3506 287.8739 -54409.1508 -54414.1052 287.2366 -2389.1496 -2077.7063 308102.3660 -2071.4568 -2071.7474 ENERGY: 4670 8837.4879 7532.3888 2132.2028 224.2876 -104872.8578 7415.0738 0.0000 0.0000 24089.8056 -54641.6113 288.0353 -54443.0642 -54448.0985 287.8363 -2548.0484 -2180.7825 308102.3660 -2095.3182 -2098.5158 ENERGY: 4680 8880.0727 7594.4108 2107.7271 224.3218 -104922.2202 7466.7872 0.0000 0.0000 23993.7425 -54655.1581 286.8867 -54458.9939 -54452.9305 287.7578 -2605.9966 -2232.9744 308102.3660 -2226.4644 -2231.4457 ENERGY: 4690 8912.1539 7506.5030 2118.1422 217.6048 -104705.2620 7544.4237 0.0000 0.0000 23790.4469 -54615.9875 284.4559 -54418.4213 -54417.7082 285.7031 -2323.2264 -1990.8417 308102.3660 -2093.9405 -2105.2214 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4700 8904.9433 7553.1147 2142.3302 208.5885 -104861.6560 7579.3118 0.0000 0.0000 23865.6701 -54607.6974 285.3554 -54407.9214 -54416.7174 285.1535 -2150.5306 -1831.0486 308102.3660 -1908.1118 -1905.1881 ENERGY: 4710 8878.8063 7563.4087 2176.0380 217.1193 -104871.4964 7609.6009 0.0000 0.0000 23812.7793 -54613.7439 284.7230 -54412.6834 -54425.5703 285.6697 -2071.4684 -1784.9502 308102.3660 -1788.3701 -1785.2805 ENERGY: 4720 8927.9719 7538.5159 2153.5812 204.2924 -104791.6022 7582.9188 0.0000 0.0000 23845.3108 -54539.0113 285.1119 -54337.2820 -54352.6093 285.3448 -2163.0046 -1873.5482 308102.3660 -1813.4639 -1810.6844 ENERGY: 4730 8898.0358 7529.2103 2138.3003 223.2313 -104819.1577 7552.5302 0.0000 0.0000 23952.6386 -54525.2112 286.3952 -54324.8562 -54334.4749 285.7379 -2321.3280 -2036.7157 308102.3660 -1923.0350 -1922.4804 ENERGY: 4740 8960.5424 7590.7176 2136.1907 210.0151 -104959.3048 7504.2827 0.0000 0.0000 24010.0924 -54547.4638 287.0822 -54347.4668 -54354.9430 287.4957 -2594.3298 -2291.4571 308102.3660 -2181.9089 -2181.6515 ENERGY: 4750 8931.8913 7563.9809 2149.6296 218.7616 -104791.1228 7484.7938 0.0000 0.0000 23886.6798 -54555.3857 285.6066 -54355.7823 -54360.5096 286.7871 -2455.7380 -2128.2317 308102.3660 -2222.3227 -2212.7577 ENERGY: 4760 8908.8464 7613.5862 2148.5958 188.8134 -104822.6522 7473.5899 0.0000 0.0000 23983.4432 -54505.7774 286.7636 -54307.0772 -54306.8114 286.5663 -2348.9168 -2028.2515 308102.3660 -2004.8774 -2012.2050 ENERGY: 4770 8910.8569 7516.4713 2133.4799 238.4005 -104602.9726 7377.7051 0.0000 0.0000 23962.1635 -54463.8955 286.5091 -54264.6700 -54266.9076 286.5457 -2600.7439 -2299.0971 308102.3660 -2168.7497 -2163.5836 ENERGY: 4780 8918.7863 7526.1319 2146.5678 211.8659 -104644.2684 7403.4336 0.0000 0.0000 24007.4347 -54430.0482 287.0504 -54231.1128 -54232.5566 287.0111 -2507.9596 -2234.3673 308102.3660 -2282.1541 -2297.1612 ENERGY: 4790 8893.9855 7501.5726 2150.5201 208.6803 -104642.1311 7525.1342 0.0000 0.0000 23973.5449 -54388.6934 286.6452 -54189.9020 -54190.9776 286.6692 -2109.7831 -1865.0472 308102.3660 -2005.8538 -2015.2876 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4800 8881.1750 7474.6692 2146.3583 216.6379 -104668.0186 7551.2975 0.0000 0.0000 24055.5966 -54342.2841 287.6263 -54145.0588 -54139.3235 286.5007 -2064.1092 -1875.0861 308102.3660 -1819.5141 -1824.1157 ENERGY: 4810 8895.7575 7542.6705 2148.4261 219.3633 -104599.7690 7470.5416 0.0000 0.0000 23942.9197 -54380.0904 286.2790 -54180.1348 -54183.9931 286.5311 -2346.9991 -2201.5693 308102.3660 -2059.0975 -2051.8927 ENERGY: 4820 8864.2501 7469.9736 2129.9355 214.4954 -104596.6999 7438.9648 0.0000 0.0000 24152.4952 -54326.5854 288.7849 -54125.7157 -54132.7208 287.6171 -2155.3966 -1981.7696 308102.3660 -2150.1211 -2130.1155 ENERGY: 4830 8879.0053 7568.5477 2149.6824 193.5716 -104480.3924 7354.8006 0.0000 0.0000 24018.2025 -54316.5823 287.1792 -54120.2063 -54109.3263 287.7088 -2128.9159 -1901.9888 308102.3660 -1871.0624 -1856.0575 ENERGY: 4840 8895.8000 7426.0312 2158.6571 217.3360 -104269.5686 7308.7353 0.0000 0.0000 23937.5660 -54325.4431 286.2150 -54126.6429 -54124.2047 286.5048 -2436.2747 -2130.5009 308102.3660 -2022.5946 -2022.3592 ENERGY: 4850 8883.8311 7605.6364 2137.1749 209.1377 -104491.8915 7332.4811 0.0000 0.0000 24035.1344 -54288.4959 287.3816 -54091.3873 -54083.3417 286.0322 -2431.3784 -2124.8869 308102.3660 -2086.2276 -2100.4498 ENERGY: 4860 8828.6156 7520.0630 2146.5497 216.4592 -104396.9265 7336.5756 0.0000 0.0000 24065.6348 -54283.0286 287.7463 -54084.9006 -54080.3535 287.3308 -2426.6604 -2160.3920 308102.3660 -2107.0470 -2115.7475 ENERGY: 4870 8886.6946 7680.5679 2146.3437 236.0606 -104456.8856 7253.7355 0.0000 0.0000 23967.1307 -54286.3526 286.5685 -54088.4789 -54081.6193 286.4993 -2407.8998 -2207.0063 308102.3660 -2154.2462 -2168.4789 ENERGY: 4880 8943.8276 7516.0345 2138.3906 201.2425 -104348.5857 7222.2747 0.0000 0.0000 24068.2643 -54258.5514 287.7777 -54058.5651 -54059.6237 287.9588 -2389.4496 -2239.9182 308102.3660 -2191.4063 -2186.4021 ENERGY: 4890 8870.9769 7622.0258 2137.5859 219.4580 -104366.0819 7211.2071 0.0000 0.0000 24057.4625 -54247.3658 287.6486 -54045.0237 -54054.2934 287.2877 -2446.4635 -2321.0342 308102.3660 -2282.3305 -2286.7215 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4900 8865.1700 7541.6048 2135.7973 205.4244 -104269.9620 7213.0449 0.0000 0.0000 24068.2233 -54240.6974 287.7772 -54039.0779 -54044.7432 287.4292 -2347.0732 -2227.5578 308102.3660 -2267.8251 -2246.2984 ENERGY: 4910 8944.2117 7587.2309 2130.8277 223.7978 -104409.3587 7192.1631 0.0000 0.0000 24117.1964 -54213.9309 288.3628 -54016.1889 -54007.5466 287.4001 -2580.2044 -2375.2701 308102.3660 -2324.7907 -2312.2354 ENERGY: 4920 8890.6725 7540.8544 2159.3956 201.9102 -104292.7329 7154.0382 0.0000 0.0000 24134.4013 -54211.4608 288.5685 -54013.0289 -54007.7133 287.9614 -2626.1302 -2334.2198 308102.3660 -2320.1842 -2319.9922 ENERGY: 4930 8883.5190 7514.2900 2147.5881 215.8710 -104266.4612 7197.9164 0.0000 0.0000 24060.0107 -54247.2662 287.6790 -54048.6918 -54043.9090 286.8986 -2729.7772 -2403.4295 308102.3660 -2343.7885 -2371.8838 ENERGY: 4940 8901.1947 7531.0907 2158.2286 197.2112 -104372.1136 7318.4447 0.0000 0.0000 24029.9204 -54236.0233 287.3193 -54038.5606 -54029.0521 287.2006 -2456.5463 -2165.8869 308102.3660 -2245.9013 -2260.9254 ENERGY: 4950 8902.2150 7550.2769 2157.3443 221.0195 -104396.4680 7379.9780 0.0000 0.0000 23985.9939 -54199.6404 286.7941 -54001.2949 -53995.7426 286.2767 -2363.3811 -2101.0643 308102.3660 -2104.7440 -2115.1653 ENERGY: 4960 8926.9222 7527.3861 2168.4110 214.6211 -104498.7511 7357.6823 0.0000 0.0000 24150.6920 -54153.0364 288.7633 -53952.6771 -53953.5841 288.1572 -2228.1002 -1977.9076 308102.3660 -2014.3972 -2006.6224 ENERGY: 4970 8970.4886 7565.9442 2161.8705 201.4782 -104566.4274 7322.0652 0.0000 0.0000 24177.1457 -54167.4350 289.0796 -53967.0246 -53965.7971 289.1389 -2372.4224 -2077.3516 308102.3660 -2014.9009 -2000.5590 ENERGY: 4980 8957.7663 7711.3542 2134.6827 207.0636 -104659.9508 7388.9555 0.0000 0.0000 24074.2571 -54185.8713 287.8494 -53983.0186 -53990.3068 288.1371 -2430.9763 -2102.6356 308102.3660 -2094.1153 -2085.6670 ENERGY: 4990 8874.4136 7600.6230 2151.4321 218.1045 -104576.3544 7485.3294 0.0000 0.0000 24055.4029 -54191.0489 287.6240 -53992.2107 -53983.7734 287.2787 -2293.8003 -1901.2922 308102.3660 -2028.1157 -2011.0058 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 9026.8403 7642.5744 2139.9798 220.5971 -104657.1238 7451.1519 0.0000 0.0000 24044.2048 -54131.7755 287.4901 -53930.1735 -53932.9959 287.6606 -2413.9591 -1955.8288 308102.3660 -1863.0013 -1856.9302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES ENERGY: 5010 8972.4212 7715.8341 2155.4366 207.6365 -104580.5043 7441.2742 0.0000 0.0000 23961.8851 -54126.0167 286.5058 -53924.4593 -53925.8143 287.4899 -2667.3896 -2158.1888 308102.3660 -2082.0343 -2075.0178 ENERGY: 5020 8969.1486 7583.8790 2179.1369 193.2973 -104577.9850 7477.8564 0.0000 0.0000 24052.0367 -54122.6300 287.5837 -53924.4525 -53913.0802 287.2858 -2440.9454 -1943.2058 308102.3660 -1997.2895 -2010.9604 ENERGY: 5030 8955.5395 7727.7726 2159.1690 208.4834 -104652.0228 7471.8730 0.0000 0.0000 24003.9572 -54125.2281 287.0088 -53927.3988 -53914.1156 287.4473 -2517.9071 -2009.1336 308102.3660 -1964.7252 -1966.5819 ENERGY: 5040 8959.0693 7576.3898 2158.6519 218.3131 -104526.9672 7414.2646 0.0000 0.0000 24096.8862 -54103.3922 288.1200 -53902.8003 -53901.1510 287.0789 -2433.7403 -1966.1131 308102.3660 -1913.1331 -1928.3691 ENERGY: 5050 8945.1319 7671.3313 2145.6408 208.5265 -104588.6304 7388.5431 0.0000 0.0000 24116.3180 -54113.1388 288.3523 -53912.6280 -53909.2519 287.8490 -2490.6023 -2090.6532 308102.3660 -2054.1354 -2052.1607 ENERGY: 5060 8951.4991 7516.2505 2130.6464 206.7295 -104446.2227 7355.6716 0.0000 0.0000 24130.8151 -54154.6106 288.5256 -53955.5549 -53945.3611 287.7575 -2315.9507 -1944.6640 308102.3660 -1965.4436 -1958.3281 ENERGY: 5070 8937.0439 7639.3008 2132.5711 213.0851 -104469.5391 7300.2359 0.0000 0.0000 24201.4663 -54045.8360 289.3704 -53845.5403 -53842.2412 287.6867 -2536.4685 -2206.7056 308102.3660 -2072.3750 -2061.5910 ENERGY: 5080 8983.8559 7562.3034 2170.9535 223.7585 -104479.4468 7264.0645 0.0000 0.0000 24238.6580 -54035.8530 289.8151 -53833.1457 -53838.0291 289.3335 -2509.2190 -2135.3451 308102.3660 -2203.0228 -2180.5006 ENERGY: 5090 8966.8688 7691.2000 2145.6655 194.4430 -104358.8575 7204.7702 0.0000 0.0000 24130.4270 -54025.4831 288.5210 -53824.5215 -53822.6211 289.5869 -2487.7398 -2068.4049 308102.3660 -2058.3809 -2049.2766 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5100 8917.4534 7565.0010 2149.8007 218.0584 -104265.0711 7213.6867 0.0000 0.0000 24121.6377 -54079.4333 288.4159 -53876.8958 -53881.3009 288.5089 -2723.8753 -2194.0595 308102.3660 -2093.8379 -2088.7086 ENERGY: 5110 8975.5403 7640.6002 2151.7912 207.2570 -104485.4587 7258.7064 0.0000 0.0000 24202.1716 -54049.3921 289.3788 -53847.2863 -53851.2437 288.3209 -2850.9052 -2257.7800 308102.3660 -2208.7850 -2233.0154 ENERGY: 5120 8959.7615 7545.9794 2146.1254 208.8999 -104374.7756 7294.4270 0.0000 0.0000 24213.2971 -54006.2854 289.5119 -53809.4978 -53793.0462 289.0297 -2707.5391 -2131.5695 308102.3660 -2118.1576 -2129.8827 ENERGY: 5130 8973.9241 7614.3490 2140.2216 211.4169 -104404.6720 7223.8075 0.0000 0.0000 24302.9464 -53938.0066 290.5838 -53737.8745 -53735.5566 289.7729 -2642.3548 -2159.9575 308102.3660 -2108.7930 -2129.8294 ENERGY: 5140 8951.6351 7646.1260 2136.0228 211.4111 -104510.5468 7220.6603 0.0000 0.0000 24390.7038 -53953.9876 291.6331 -53755.0614 -53747.5708 290.7003 -2642.7999 -2278.3024 308102.3660 -2181.0674 -2185.2460 ENERGY: 5150 8925.4181 7657.9313 2137.2521 228.7514 -104510.9310 7338.3009 0.0000 0.0000 24321.3757 -53901.9015 290.8041 -53701.8553 -53698.9216 290.8943 -2402.8481 -2102.5845 308102.3660 -2227.8237 -2218.9978 ENERGY: 5160 8929.4960 7604.6303 2146.8047 217.9635 -104575.7992 7419.3358 0.0000 0.0000 24337.0194 -53920.5495 290.9912 -53722.3979 -53711.4922 289.7519 -2235.1968 -1974.1893 308102.3660 -1953.7655 -1941.3102 ENERGY: 5170 9010.0672 7570.2749 2124.3530 216.4889 -104591.5059 7464.0583 0.0000 0.0000 24314.2904 -53891.9732 290.7194 -53690.4133 -53691.2194 290.0717 -2457.7748 -2133.7622 308102.3660 -2109.5225 -2093.4355 ENERGY: 5180 8989.5337 7661.5993 2157.8438 214.6087 -104594.2896 7555.2953 0.0000 0.0000 24054.8630 -53960.5457 287.6175 -53756.5011 -53764.1551 289.4238 -2339.7058 -1955.7587 308102.3660 -1995.8463 -1994.0970 ENERGY: 5190 9016.1324 7583.7864 2130.9288 217.5377 -104735.1047 7607.6595 0.0000 0.0000 24265.8490 -53913.2107 290.1402 -53708.8141 -53717.5786 288.6438 -2409.9823 -1903.5108 308102.3660 -1898.0740 -1908.5296 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5200 9072.9156 7710.5397 2172.9954 219.8230 -104790.8516 7575.0551 0.0000 0.0000 24174.7628 -53864.7600 289.0511 -53663.1275 -53660.3716 290.1023 -2443.5426 -1884.3129 308102.3660 -1876.7069 -1877.1368 ENERGY: 5210 9074.5334 7570.2446 2178.2203 218.7066 -104580.9055 7587.4270 0.0000 0.0000 24109.5663 -53842.2074 288.2716 -53637.0611 -53648.2878 289.1279 -2415.9155 -1865.3493 308102.3660 -1797.4977 -1819.0036 ENERGY: 5220 9065.4505 7677.4644 2190.3051 218.2938 -104706.4274 7524.6606 0.0000 0.0000 24195.8715 -53834.3816 289.3035 -53630.5095 -53636.2888 290.3840 -2651.4117 -2192.4572 308102.3660 -2035.9911 -2037.9646 ENERGY: 5230 9058.5454 7504.5902 2171.7129 221.1392 -104497.3304 7489.6256 0.0000 0.0000 24239.2591 -53812.4580 289.8223 -53610.9883 -53607.2340 289.6681 -2448.9776 -2074.0895 308102.3660 -2150.5288 -2154.5051 ENERGY: 5240 9055.3311 7632.4209 2166.4055 223.0228 -104623.2398 7406.0116 0.0000 0.0000 24338.1129 -53801.9350 291.0042 -53600.9162 -53595.5245 291.1916 -2401.3577 -2090.1238 308102.3660 -2067.5477 -2070.9103 ENERGY: 5250 9037.2288 7520.3914 2168.7290 205.4581 -104321.6151 7335.3946 0.0000 0.0000 24224.9792 -53829.4341 289.6515 -53625.0854 -53632.3565 290.3346 -1957.0044 -1710.1479 308102.3660 -1899.6968 -1891.9489 ENERGY: 5260 9063.9666 7554.8355 2147.8239 211.5414 -104521.4681 7341.7261 0.0000 0.0000 24335.1497 -53866.4250 290.9688 -53659.9915 -53674.2950 291.0447 -2313.8537 -2104.0526 308102.3660 -1816.6716 -1823.4477 ENERGY: 5270 9024.7481 7410.5909 2131.7539 214.8407 -104222.2070 7254.0656 0.0000 0.0000 24283.0189 -53903.1889 290.3455 -53697.3559 -53707.9698 290.5840 -2523.9589 -2293.3761 308102.3660 -2290.6944 -2283.7522 ENERGY: 5280 8998.8481 7530.4615 2132.7937 225.6527 -104267.5651 7227.2733 0.0000 0.0000 24273.8803 -53878.6554 290.2362 -53675.8580 -53675.2217 289.5723 -2326.3165 -2066.4790 308102.3660 -2112.3288 -2131.6203 ENERGY: 5290 8994.0682 7614.6922 2150.0871 228.9205 -104272.9568 7232.6185 0.0000 0.0000 24111.2665 -53941.3038 288.2919 -53737.0691 -53740.9189 289.2979 -2142.3425 -1859.2237 308102.3660 -1946.0884 -1939.8331 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5300 8986.2498 7630.7778 2166.2225 212.2366 -104253.6740 7295.8445 0.0000 0.0000 24043.9117 -53918.4311 287.4866 -53715.2942 -53716.0712 288.0338 -2294.0792 -2011.3921 308102.3660 -1858.8673 -1873.0586 ENERGY: 5310 9017.7641 7607.8852 2148.1893 202.1042 -104223.1850 7295.1659 0.0000 0.0000 24066.2844 -53885.7919 287.7541 -53681.9602 -53685.1953 287.6989 -2494.4190 -2190.3915 308102.3660 -2159.3441 -2146.0984 ENERGY: 5320 9083.1886 7601.2688 2130.3917 232.4261 -104435.5428 7314.0828 0.0000 0.0000 24193.4504 -53880.7345 289.2746 -53680.0210 -53671.3964 289.3969 -2555.5674 -2200.4529 308102.3660 -2163.2599 -2164.5983 ENERGY: 5330 9039.0647 7593.4938 2128.9431 215.9347 -104430.4497 7352.4800 0.0000 0.0000 24180.7295 -53919.8037 289.1225 -53713.3169 -53725.4208 289.7342 -2426.5514 -2030.2021 308102.3660 -2116.5170 -2106.3841 ENERGY: 5340 9015.8747 7740.7238 2125.0154 211.1109 -104458.0521 7423.2299 0.0000 0.0000 24046.0342 -53896.0632 287.5119 -53691.3584 -53697.2511 289.2967 -2525.3852 -2074.9354 308102.3660 -2001.4925 -2000.6647 ENERGY: 5350 9058.3208 7629.2087 2130.9514 208.8567 -104556.7629 7450.6678 0.0000 0.0000 24216.5097 -53862.2479 289.5503 -53660.7679 -53655.8376 289.5204 -2662.1274 -2206.0368 308102.3660 -2152.7723 -2152.4678 ENERGY: 5360 9036.6084 7637.7323 2127.6292 229.5620 -104644.1386 7448.1650 0.0000 0.0000 24250.9965 -53913.4452 289.9626 -53711.8592 -53705.2351 289.5213 -2490.1773 -2035.2967 308102.3660 -2113.4046 -2114.5799 ENERGY: 5370 9033.0748 7662.3073 2152.0697 226.4566 -104655.9962 7448.0359 0.0000 0.0000 24262.0972 -53871.9548 290.0953 -53665.9751 -53677.4803 290.6956 -2264.2681 -1897.9288 308102.3660 -1891.4744 -1894.7051 ENERGY: 5380 9031.7282 7640.3583 2154.3802 203.2956 -104680.8233 7491.7582 0.0000 0.0000 24207.3136 -53951.9891 289.4403 -53746.7903 -53754.0741 289.1400 -2498.7185 -2209.1380 308102.3660 -2029.0224 -2026.7425 ENERGY: 5390 9023.1121 7626.2987 2154.8988 214.9103 -104688.4936 7512.2041 0.0000 0.0000 24269.2215 -53887.8481 290.1805 -53687.1558 -53677.8297 290.0321 -2368.7020 -2149.2198 308102.3660 -2203.4722 -2198.7064 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5400 9028.8901 7535.5311 2153.1316 227.3500 -104537.9989 7439.1264 0.0000 0.0000 24230.5377 -53923.4320 289.7180 -53723.7249 -53709.6726 289.5852 -2060.6124 -1824.4974 308102.3660 -1959.4470 -1944.3606 ENERGY: 5410 8963.5219 7573.9934 2142.8966 225.0518 -104596.7082 7417.9425 0.0000 0.0000 24356.6589 -53916.6429 291.2260 -53713.1833 -53714.0974 290.2181 -2020.0557 -1739.2483 308102.3660 -1722.8436 -1721.9003 ENERGY: 5420 8951.9113 7469.5975 2134.7743 214.1545 -104410.7434 7405.3797 0.0000 0.0000 24341.5805 -53893.3456 291.0457 -53690.4982 -53689.6974 290.8251 -2278.5713 -1961.6702 308102.3660 -1865.9895 -1868.7372 ENERGY: 5430 8893.0144 7542.3342 2132.6441 215.1791 -104323.2463 7353.4089 0.0000 0.0000 24279.8647 -53906.8009 290.3078 -53706.3545 -53695.2986 289.5189 -2203.2521 -1913.0997 308102.3660 -1936.0125 -1954.2781 ENERGY: 5440 8988.8551 7562.5074 2128.9848 220.6117 -104336.7647 7309.1121 0.0000 0.0000 24284.5403 -53842.1533 290.3637 -53639.3550 -53638.6905 289.7041 -2183.8301 -1937.2561 308102.3660 -1885.7684 -1895.7294 ENERGY: 5450 9005.8922 7619.3659 2150.9419 227.7049 -104435.7089 7297.8321 0.0000 0.0000 24322.6293 -53811.3426 290.8191 -53605.4206 -53617.0912 290.6420 -2370.6168 -2188.0643 308102.3660 -2064.6576 -2060.6887 ENERGY: 5460 8968.9159 7587.2755 2105.6368 217.4209 -104309.5757 7340.5322 0.0000 0.0000 24251.4001 -53838.3942 289.9674 -53632.8400 -53640.3968 290.3601 -2383.2770 -2210.8447 308102.3660 -2214.6253 -2206.0763 ENERGY: 5470 8946.8511 7685.9129 2129.2476 228.8090 -104346.8332 7259.2847 0.0000 0.0000 24282.8512 -53813.8767 290.3435 -53611.3968 -53606.4432 289.3406 -2365.6520 -2153.9336 308102.3660 -2187.0530 -2171.1272 ENERGY: 5480 8955.0087 7710.2343 2098.5433 219.7238 -104397.6030 7240.2786 0.0000 0.0000 24388.7468 -53785.0676 291.6097 -53581.2293 -53582.0354 291.2203 -2410.8683 -2101.4014 308102.3660 -2115.6618 -2099.7565 ENERGY: 5490 8877.6750 7643.9128 2119.3058 224.7896 -104258.4441 7334.0524 0.0000 0.0000 24270.7714 -53787.9371 290.1991 -53582.7518 -53588.9450 290.0503 -2385.7839 -1994.7823 308102.3660 -2046.8908 -2042.6889 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5500 8969.8305 7649.4829 2125.6595 232.7935 -104423.8236 7425.6583 0.0000 0.0000 24176.9313 -53843.4676 289.0770 -53640.2763 -53637.5789 289.0718 -2488.2358 -2068.3694 308102.3660 -2005.3054 -2016.5418 ENERGY: 5510 9015.9331 7573.0263 2138.5582 221.0502 -104521.7067 7424.7333 0.0000 0.0000 24285.5610 -53862.8445 290.3759 -53659.3949 -53657.8301 290.0202 -2511.2527 -2103.8657 308102.3660 -2086.0653 -2104.6788 ENERGY: 5520 9020.4366 7611.6042 2143.0308 212.5904 -104573.5941 7465.9650 0.0000 0.0000 24261.0161 -53858.9511 290.0824 -53657.8219 -53646.9748 289.8233 -2360.2428 -2051.7292 308102.3660 -2059.8781 -2078.8454 ENERGY: 5530 8995.2596 7579.5983 2112.7896 223.1084 -104407.5908 7476.2641 0.0000 0.0000 24189.3981 -53831.1728 289.2261 -53627.2775 -53627.6141 289.2956 -2149.2975 -1963.1989 308102.3660 -1974.7574 -1994.8651 ENERGY: 5540 8987.9365 7627.0999 2122.9240 229.0671 -104521.5314 7454.9243 0.0000 0.0000 24268.2109 -53831.3687 290.1684 -53624.2158 -53636.4081 289.7602 -1853.3089 -1778.7814 308102.3660 -1852.4331 -1848.9889 ENERGY: 5550 9004.1668 7535.4296 2105.5738 211.2548 -104451.7066 7446.0933 0.0000 0.0000 24345.2770 -53803.9113 291.0899 -53601.2608 -53595.8592 290.7011 -1846.5192 -1842.3348 308102.3660 -1779.6847 -1772.3892 ENERGY: 5560 9031.3624 7575.9130 2125.9619 219.4808 -104518.7066 7495.1223 0.0000 0.0000 24250.7813 -53820.0850 289.9600 -53614.3431 -53619.7778 290.4422 -1859.9261 -1853.7760 308102.3660 -1862.0131 -1847.9961 ENERGY: 5570 9041.8978 7517.3502 2113.9418 221.0628 -104452.3022 7503.3272 0.0000 0.0000 24220.9776 -53833.7448 289.6037 -53629.5044 -53628.8735 289.8852 -1917.1039 -1840.2343 308102.3660 -1831.1237 -1821.4635 ENERGY: 5580 9039.9375 7536.1161 2136.9411 232.7279 -104492.3274 7484.1840 0.0000 0.0000 24227.1097 -53835.3111 289.6770 -53632.5546 -53626.2279 289.4240 -2168.2115 -2038.5210 308102.3660 -1899.5810 -1906.8137 ENERGY: 5590 8976.3570 7461.8188 2160.6725 203.0297 -104466.6514 7492.6591 0.0000 0.0000 24309.6241 -53862.4902 290.6636 -53661.5823 -53647.9988 289.2699 -2290.5495 -2142.5675 308102.3660 -2120.3492 -2127.2278 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5600 8940.4177 7645.0988 2137.8352 212.7851 -104454.1696 7519.8147 0.0000 0.0000 24161.1741 -53837.0441 288.8886 -53630.8061 -53637.9963 288.7268 -1767.8974 -1620.0482 308102.3660 -1861.8862 -1871.6846 ENERGY: 5610 9059.2565 7561.3807 2138.0885 216.5200 -104514.5497 7425.2445 0.0000 0.0000 24243.3314 -53870.7283 289.8710 -53666.0487 -53665.3931 288.8558 -2061.7518 -1885.1693 308102.3660 -1641.8864 -1654.4164 ENERGY: 5620 9089.6358 7587.6465 2127.1961 214.2039 -104506.7623 7378.7912 0.0000 0.0000 24236.7199 -53872.5689 289.7919 -53666.1132 -53671.9816 289.9910 -2411.7892 -2247.5469 308102.3660 -2123.0910 -2127.6257 ENERGY: 5630 9062.9670 7587.9764 2139.7645 198.2527 -104521.9017 7422.6131 0.0000 0.0000 24229.3550 -53880.9730 289.7039 -53678.3517 -53668.0544 290.0379 -2255.7361 -2068.8575 308102.3660 -2149.2480 -2141.5962 ENERGY: 5640 9029.3825 7643.5033 2139.6969 215.9963 -104521.0231 7442.4389 0.0000 0.0000 24172.6872 -53877.3180 289.0263 -53671.8765 -53673.3146 289.8637 -2088.8275 -1847.5627 308102.3660 -1946.0774 -1931.3084 ENERGY: 5650 9121.2945 7624.4307 2151.1058 221.6411 -104677.6605 7485.6651 0.0000 0.0000 24238.4109 -53835.1125 289.8121 -53627.0416 -53639.2690 288.9995 -2219.8452 -1891.9903 308102.3660 -1829.2848 -1823.8257 ENERGY: 5660 9137.8593 7602.9420 2135.6113 222.6606 -104696.7732 7532.7103 0.0000 0.0000 24233.6534 -53831.3362 289.7552 -53623.9581 -53632.7109 290.6326 -2402.6919 -2053.0998 308102.3660 -2011.6326 -2002.2204 ENERGY: 5670 9135.5751 7663.1667 2138.0733 222.7135 -104710.8182 7517.0276 0.0000 0.0000 24179.9684 -53854.2935 289.1134 -53645.0683 -53659.6964 290.0053 -2358.7146 -2030.6085 308102.3660 -2031.3701 -2030.9090 ENERGY: 5680 9116.3822 7546.0300 2137.9180 230.4189 -104602.3065 7483.1569 0.0000 0.0000 24299.7752 -53788.6253 290.5458 -53583.6432 -53583.2132 289.8057 -1998.9136 -1738.8812 308102.3660 -1828.8897 -1828.9654 ENERGY: 5690 9078.9787 7715.3036 2147.7815 222.3912 -104701.1343 7438.7152 0.0000 0.0000 24340.5827 -53757.3813 291.0338 -53553.8293 -53547.8536 290.5612 -2220.1534 -2018.9289 308102.3660 -1829.1034 -1834.6662 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5700 9173.6396 7529.5611 2152.4719 232.2309 -104400.3337 7399.7016 0.0000 0.0000 24161.7925 -53750.9362 288.8960 -53543.0671 -53553.1258 290.2603 -2382.3177 -2181.1985 308102.3660 -2084.3901 -2092.6279 ENERGY: 5710 9147.8608 7715.5468 2155.1037 211.3625 -104631.4575 7328.5028 0.0000 0.0000 24328.5569 -53744.5241 290.8900 -53535.6251 -53548.8904 290.5385 -2541.7231 -2365.2820 308102.3660 -2287.0809 -2282.1810 ENERGY: 5720 9101.9033 7599.7701 2165.2978 220.5991 -104440.6264 7319.3350 0.0000 0.0000 24247.3646 -53786.3565 289.9192 -53580.2544 -53580.9110 291.0812 -2125.2685 -1926.2938 308102.3660 -2115.0806 -2116.7124 ENERGY: 5730 9102.7242 7715.0325 2143.5217 208.9818 -104478.6432 7363.2575 0.0000 0.0000 24185.7698 -53759.3556 289.1827 -53554.4932 -53550.8923 289.7498 -2154.0083 -1976.1311 308102.3660 -1866.6857 -1861.1409 ENERGY: 5740 9185.8095 7461.3076 2182.0099 223.2856 -104440.5274 7350.9880 0.0000 0.0000 24262.1239 -53775.0030 290.0957 -53567.6812 -53573.9740 289.3934 -2562.1966 -2365.2277 308102.3660 -2186.8272 -2182.3436 ENERGY: 5750 9142.6385 7668.5763 2172.2320 213.7860 -104433.3147 7339.1741 0.0000 0.0000 24149.3976 -53747.5102 288.7478 -53540.3007 -53546.0803 289.7164 -2321.1589 -2189.5618 308102.3660 -2325.5624 -2323.6833 ENERGY: 5760 9128.2733 7679.5976 2174.7798 225.1525 -104369.8882 7265.5405 0.0000 0.0000 24144.8302 -53751.7143 288.6932 -53544.3663 -53550.0920 289.4449 -1887.4804 -1788.1225 308102.3660 -1918.1463 -1905.9462 ENERGY: 5770 9076.3485 7752.8031 2122.2638 203.6789 -104286.4139 7294.4357 0.0000 0.0000 24074.2234 -53762.6605 287.8490 -53556.7285 -53557.3653 290.0394 -1832.5628 -1730.5142 308102.3660 -1762.1782 -1742.3084 ENERGY: 5780 9069.7526 7663.6352 2156.1232 227.8618 -104181.7936 7243.9170 0.0000 0.0000 24046.1118 -53774.3920 287.5129 -53566.6500 -53573.5007 288.2381 -2321.6695 -2117.1495 308102.3660 -1881.5864 -1874.7486 ENERGY: 5790 9135.0399 7588.2588 2145.5047 199.5560 -104283.2034 7187.5415 0.0000 0.0000 24250.1960 -53777.1065 289.9530 -53566.0518 -53585.7333 289.4621 -2513.5414 -2154.9659 308102.3660 -2180.1586 -2200.7546 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5800 9072.3844 7648.5011 2166.7318 234.7264 -104256.7382 7166.4648 0.0000 0.0000 24200.2315 -53767.6982 289.3556 -53563.9427 -53555.3773 289.6183 -2388.2147 -2024.0290 308102.3660 -2018.2638 -2041.4385 ENERGY: 5810 9032.2880 7541.0155 2135.4799 218.4158 -104160.1016 7244.5896 0.0000 0.0000 24239.2705 -53749.0423 289.8224 -53541.7614 -53547.4815 289.4270 -2381.7492 -2101.8249 308102.3660 -2019.8654 -2058.5375 ENERGY: 5820 9106.7836 7617.2556 2156.4912 219.9212 -104360.3218 7284.9128 0.0000 0.0000 24257.6390 -53717.3185 290.0420 -53508.7897 -53519.1195 290.2831 -2404.0496 -2278.3804 308102.3660 -2202.5361 -2210.4425 ENERGY: 5830 9043.1583 7603.3966 2168.1292 202.8726 -104083.5158 7257.2273 0.0000 0.0000 24035.6697 -53773.0622 287.3880 -53561.6821 -53581.3002 288.9503 -1987.9689 -1971.1229 308102.3660 -2151.7409 -2145.9770 ENERGY: 5840 9091.7425 7762.4492 2151.6331 219.8361 -104438.3737 7276.9516 0.0000 0.0000 24196.2711 -53739.4902 289.3083 -53530.3403 -53540.8650 289.4297 -1950.9205 -1953.1182 308102.3660 -1938.7874 -1913.6281 ENERGY: 5850 9083.8880 7583.9051 2155.1481 222.7046 -104315.4366 7323.6697 0.0000 0.0000 24186.9363 -53759.1848 289.1967 -53550.5480 -53558.6964 289.9531 -2149.1019 -2070.6092 308102.3660 -2055.4283 -2025.7681 ENERGY: 5860 9064.6580 7727.8545 2160.4945 209.5697 -104447.4706 7306.1682 0.0000 0.0000 24278.0005 -53700.7252 290.2855 -53493.9374 -53495.2361 290.1520 -2454.8110 -2250.5743 308102.3660 -2181.1293 -2161.1318 ENERGY: 5870 9091.6177 7542.7810 2146.8141 217.5952 -104228.7713 7213.3908 0.0000 0.0000 24325.7998 -53690.7728 290.8570 -53483.3315 -53487.5897 290.5897 -2738.4848 -2379.0623 308102.3660 -2315.5672 -2311.9270 ENERGY: 5880 9112.5882 7759.6441 2144.8620 204.5028 -104469.9936 7187.0535 0.0000 0.0000 24398.6413 -53662.7016 291.7280 -53454.6527 -53462.1856 291.8040 -2674.1073 -2301.8752 308102.3660 -2338.6425 -2367.4313 ENERGY: 5890 9032.8346 7597.5297 2158.6547 202.0851 -104246.9136 7256.2497 0.0000 0.0000 24351.5741 -53647.9857 291.1652 -53439.0454 -53448.8374 291.3189 -2451.8872 -2148.1439 308102.3660 -2162.1627 -2188.0953 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5900 9031.9540 7776.4895 2134.7519 196.7337 -104410.2362 7214.4305 0.0000 0.0000 24382.2576 -53673.6190 291.5321 -53467.4630 -53464.8961 291.8251 -2313.0106 -2225.9863 308102.3660 -2173.0727 -2188.4836 ENERGY: 5910 9024.8389 7516.3903 2146.6760 230.8875 -104182.8537 7223.8649 0.0000 0.0000 24368.7212 -53671.4749 291.3702 -53464.7240 -53465.5752 291.0802 -2249.2003 -2277.8751 308102.3660 -2248.3479 -2242.6419 ENERGY: 5920 9034.8306 7633.9513 2142.5459 203.1717 -104267.8023 7279.5285 0.0000 0.0000 24280.1941 -53693.5803 290.3117 -53486.5431 -53487.8289 289.9907 -2110.0451 -2228.9354 308102.3660 -2300.4839 -2296.0691 ENERGY: 5930 9073.3189 7492.5666 2125.6154 216.1875 -104272.4874 7290.7175 0.0000 0.0000 24409.0748 -53665.0067 291.8527 -53461.5383 -53448.8730 290.9565 -2027.2148 -2118.5720 308102.3660 -2169.6580 -2151.6763 ENERGY: 5940 8945.2309 7498.7550 2114.3143 198.8029 -104235.2302 7298.3110 0.0000 0.0000 24502.4925 -53677.3237 292.9697 -53474.9070 -53458.8555 291.5576 -2066.3346 -2081.1284 308102.3660 -2114.8793 -2116.5231 ENERGY: 5950 8936.8904 7713.0339 2143.1128 225.0352 -104318.4680 7297.6895 0.0000 0.0000 24364.2403 -53638.4659 291.3166 -53434.8678 -53424.5575 291.0194 -2006.8005 -1905.5587 308102.3660 -1976.7045 -1969.2617 ENERGY: 5960 8980.7291 7574.0865 2143.0942 220.7536 -104181.1361 7318.8745 0.0000 0.0000 24269.3562 -53674.2419 290.1821 -53469.2893 -53462.8899 289.3290 -2129.2338 -1901.1416 308102.3660 -1877.1321 -1892.8884 ENERGY: 5970 9015.6335 7733.2890 2143.8551 197.3245 -104325.6795 7278.0228 0.0000 0.0000 24281.6720 -53675.8826 290.3294 -53470.4294 -53466.4820 290.8894 -2198.5698 -1946.1815 308102.3660 -1874.3514 -1885.0068 ENERGY: 5980 9050.5769 7579.0120 2143.4255 221.0024 -104173.9343 7278.9729 0.0000 0.0000 24242.9464 -53657.9981 289.8664 -53450.3683 -53455.8986 290.4943 -2468.3630 -2241.0989 308102.3660 -2082.3797 -2108.6353 ENERGY: 5990 9079.5991 7651.1543 2135.1781 214.8662 -104290.2496 7295.9532 0.0000 0.0000 24229.1888 -53684.3099 289.7019 -53477.9358 -53476.6349 289.5045 -2235.8798 -2163.1581 308102.3660 -2187.4038 -2197.5365 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 8993.7358 7563.7894 2135.6729 217.9533 -104161.5723 7345.3107 0.0000 0.0000 24186.6880 -53718.4222 289.1937 -53514.1604 -53504.6245 288.7308 -2073.6748 -2102.8437 308102.3660 -2107.6824 -2111.4775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES ENERGY: 6010 9085.9031 7674.0726 2134.6364 202.5148 -104283.9207 7332.4071 0.0000 0.0000 24095.0927 -53759.2941 288.0985 -53553.4299 -53549.3664 288.6594 -1885.1544 -1990.0725 308102.3660 -2016.8297 -2006.8199 ENERGY: 6020 9065.5586 7591.8714 2130.4479 215.5759 -104310.7184 7227.5519 0.0000 0.0000 24318.6659 -53761.0469 290.7717 -53552.7623 -53557.6629 289.6399 -2169.6903 -2239.0748 308102.3660 -2128.1185 -2101.6786 ENERGY: 6030 9066.1636 7660.6913 2127.9323 224.2793 -104173.7487 7109.5061 0.0000 0.0000 24255.4516 -53729.7244 290.0159 -53526.2367 -53513.5211 290.2039 -2232.9171 -2275.0885 308102.3660 -2288.9209 -2286.3796 ENERGY: 6040 9057.2611 7545.1567 2150.8317 207.3397 -104051.3362 7088.4823 0.0000 0.0000 24265.4875 -53736.7773 290.1359 -53529.9607 -53529.5314 289.4009 -2397.5103 -2363.5091 308102.3660 -2277.5760 -2277.9634 ENERGY: 6050 9080.0486 7582.4623 2154.8345 220.5918 -104216.0501 7039.3167 0.0000 0.0000 24368.4045 -53770.3918 291.3664 -53563.2835 -53562.3104 290.4250 -2662.4912 -2570.6353 308102.3660 -2474.0489 -2487.0719 ENERGY: 6060 9081.1536 7565.3055 2150.3533 228.3070 -104044.1915 6978.6934 0.0000 0.0000 24225.9786 -53814.4000 289.6635 -53607.4201 -53606.3983 289.8887 -2654.4004 -2525.4582 308102.3660 -2540.3638 -2538.7915 ENERGY: 6070 9056.6336 7603.4967 2153.8467 225.3762 -103990.6421 6931.2508 0.0000 0.0000 24189.2922 -53830.7459 289.2248 -53622.8866 -53625.2302 289.2062 -2321.1323 -2218.2301 308102.3660 -2327.9530 -2353.6215 ENERGY: 6080 9070.3981 7651.0208 2157.6193 209.7326 -104062.4833 6983.7814 0.0000 0.0000 24152.9336 -53836.9977 288.7901 -53626.8481 -53638.1183 289.7667 -2396.9802 -2333.0222 308102.3660 -2233.4240 -2222.4615 ENERGY: 6090 9042.8001 7566.8007 2164.9664 236.4160 -104241.3079 7071.9244 0.0000 0.0000 24341.3408 -53817.0596 291.0428 -53606.9442 -53617.4033 290.5469 -2475.6974 -2433.2080 308102.3660 -2447.5602 -2446.2444 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6100 9040.3538 7490.1502 2140.0283 207.6011 -104208.8473 7154.0039 0.0000 0.0000 24334.7469 -53841.9630 290.9640 -53636.1940 -53630.1107 290.1994 -2200.4557 -2119.6436 308102.3660 -2261.6448 -2256.8655 ENERGY: 6110 9101.4590 7610.1665 2148.3795 220.1673 -104191.1042 7150.1565 0.0000 0.0000 24116.2900 -53844.4853 288.3520 -53636.3086 -53640.2315 289.8570 -2299.8303 -2178.1808 308102.3660 -2160.8844 -2148.3098 ENERGY: 6120 9160.3239 7537.5121 2144.4085 209.2211 -104297.6372 7174.4915 0.0000 0.0000 24203.5027 -53868.1775 289.3947 -53659.0125 -53665.3203 290.2403 -2395.9985 -2252.9618 308102.3660 -2218.5804 -2218.2026 ENERGY: 6130 9085.3908 7592.3381 2135.1557 218.3532 -104354.9674 7172.8642 0.0000 0.0000 24342.1097 -53808.7557 291.0520 -53598.6126 -53609.5471 291.3218 -2191.6700 -2025.6432 308102.3660 -2188.4085 -2184.7602 ENERGY: 6140 9064.9936 7597.0474 2134.2184 225.2002 -104435.8231 7291.3935 0.0000 0.0000 24333.6764 -53789.2937 290.9512 -53580.3748 -53586.3601 291.1526 -2164.5725 -1987.0999 308102.3660 -1949.2275 -1946.9977 ENERGY: 6150 9027.9002 7613.2428 2127.3087 207.6195 -104425.8142 7347.5657 0.0000 0.0000 24348.9494 -53753.2280 291.1338 -53547.5012 -53541.3288 290.7510 -2374.1326 -2173.8816 308102.3660 -2135.5921 -2124.1037 ENERGY: 6160 9130.1251 7588.8334 2121.1371 227.5631 -104452.9292 7329.9547 0.0000 0.0000 24328.9902 -53726.3255 290.8952 -53518.5088 -53520.7073 290.9620 -2328.9880 -2146.2868 308102.3660 -2148.1142 -2161.7879 ENERGY: 6170 9092.9519 7590.3275 2124.8611 211.1701 -104436.9117 7288.5392 0.0000 0.0000 24448.2923 -53680.7695 292.3216 -53474.6829 -53471.3192 292.4072 -1942.5406 -1851.3216 308102.3660 -1990.0237 -1993.0525 ENERGY: 6180 9111.3019 7661.5288 2122.6961 209.0265 -104481.4606 7333.6846 0.0000 0.0000 24338.5619 -53704.6609 291.0096 -53497.5596 -53497.2811 291.3627 -1937.3292 -1942.4249 308102.3660 -1886.5343 -1883.5474 ENERGY: 6190 9054.6293 7662.0515 2128.3492 209.5468 -104463.0548 7352.6485 0.0000 0.0000 24323.7041 -53732.1255 290.8320 -53524.2733 -53525.1305 291.2424 -1893.1278 -1922.8766 308102.3660 -1985.2507 -1971.2064 LDB: LOAD: AVG 1.94363 MAX 2.23945 MSGS: TOTAL 336 MAXC 7 MAXP 7 None LDB: LOAD: AVG 1.94363 MAX 1.98249 MSGS: TOTAL 336 MAXC 7 MAXP 7 Refine ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6200 9102.4943 7516.0854 2126.3243 219.7584 -104587.4258 7389.6006 0.0000 0.0000 24510.0149 -53723.1479 293.0596 -53518.9332 -53505.1071 291.9139 -1899.9777 -1896.0180 308102.3660 -1909.2349 -1904.3683 ENERGY: 6210 9126.0700 7521.5884 2103.1479 216.6489 -104413.7913 7396.2640 0.0000 0.0000 24302.9819 -53747.0902 290.5842 -53538.8958 -53540.8896 291.9162 -1943.0229 -1890.5706 308102.3660 -1927.8880 -1919.9548 ENERGY: 6220 9122.5034 7584.7196 2116.4621 213.6274 -104425.9886 7405.4717 0.0000 0.0000 24213.3929 -53769.8114 289.5130 -53561.5240 -53562.3787 289.4208 -2116.3095 -2030.9652 308102.3660 -1953.4058 -1954.5174 ENERGY: 6230 9099.5007 7539.8008 2096.2105 195.1102 -104452.6834 7376.9734 0.0000 0.0000 24410.1123 -53734.9753 291.8651 -53528.8945 -53522.2548 291.3007 -2109.9703 -1959.0120 308102.3660 -2034.4939 -2036.7559 ENERGY: 6240 9077.8405 7679.5494 2112.7777 215.6299 -104443.0136 7360.7714 0.0000 0.0000 24266.8978 -53729.5470 290.1527 -53521.5295 -53523.2294 291.7496 -2026.4536 -1843.6994 308102.3660 -1886.9757 -1894.1908 ENERGY: 6250 9145.9301 7585.0973 2134.8360 188.6062 -104459.5741 7363.5124 0.0000 0.0000 24319.6025 -53721.9895 290.7829 -53512.7828 -53519.4020 290.6824 -2076.4408 -1862.5056 308102.3660 -1811.3104 -1825.2425 ENERGY: 6260 9102.1317 7717.6980 2147.5780 209.9390 -104575.5701 7361.5694 0.0000 0.0000 24275.8805 -53760.7735 290.2601 -53548.9650 -53564.6982 291.7169 -2143.6067 -2011.3202 308102.3660 -1963.1112 -1972.5383 ENERGY: 6270 9154.6633 7619.4650 2109.4679 204.9849 -104517.0696 7420.4193 0.0000 0.0000 24246.5886 -53761.4807 289.9099 -53552.5704 -53556.4143 291.0100 -1855.9122 -1843.9348 308102.3660 -1904.7336 -1902.2058 ENERGY: 6280 9121.6243 7665.8439 2118.7804 212.1457 -104657.2967 7536.4300 0.0000 0.0000 24271.2044 -53731.2680 290.2042 -53525.3835 -53518.4831 290.7733 -1953.3723 -1991.5727 308102.3660 -1955.7357 -1941.2452 ENERGY: 6290 9177.7288 7528.5287 2133.7870 192.0815 -104542.2752 7563.1156 0.0000 0.0000 24213.0330 -53734.0007 289.5087 -53525.4125 -53529.2270 290.2524 -1914.6045 -1935.5494 308102.3660 -1968.7012 -1948.1255 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6300 9081.6909 7693.4380 2134.4417 224.6096 -104594.2757 7439.0051 0.0000 0.0000 24314.3195 -53706.7709 290.7198 -53499.4134 -53498.5351 290.5468 -1988.7639 -1963.5486 308102.3660 -2014.0345 -2007.4417 ENERGY: 6310 9056.2781 7524.8583 2133.8837 222.6284 -104425.1479 7368.7673 0.0000 0.0000 24442.2297 -53676.5025 292.2491 -53469.6204 -53466.8161 291.3393 -1823.4416 -1740.1208 308102.3660 -1795.3474 -1803.4182 ENERGY: 6320 9083.9892 7573.1406 2140.6278 208.4702 -104482.5708 7341.4261 0.0000 0.0000 24485.6706 -53649.2463 292.7686 -53443.5015 -53436.2172 291.9808 -2209.7170 -2113.7337 308102.3660 -1919.6136 -1939.2312 ENERGY: 6330 9144.1904 7596.8022 2108.8848 209.1633 -104644.2544 7378.3318 0.0000 0.0000 24565.1870 -53641.6949 293.7193 -53430.2408 -53445.0084 293.4228 -2194.2399 -2126.1918 308102.3660 -2112.8914 -2126.2606 ENERGY: 6340 9163.4276 7703.8653 2101.9006 212.7955 -104565.7594 7427.6818 0.0000 0.0000 24314.4374 -53641.6512 290.7212 -53430.7146 -53441.8367 292.7688 -2005.9819 -1990.9794 308102.3660 -2058.7735 -2065.0541 ENERGY: 6350 9146.2668 7562.2436 2097.3044 213.0557 -104368.7063 7416.8595 0.0000 0.0000 24326.0254 -53606.9509 290.8597 -53398.9814 -53398.3493 291.0225 -1727.5390 -1797.2136 308102.3660 -1818.9111 -1821.5389 ENERGY: 6360 9125.8657 7725.3724 2118.7727 218.8286 -104631.4995 7408.7288 0.0000 0.0000 24477.1190 -53556.8123 292.6663 -53346.0019 -53356.7330 292.2225 -2022.1376 -2129.7916 308102.3660 -2019.9159 -2005.9002 ENERGY: 6370 9149.0735 7566.8354 2107.1536 211.6692 -104344.4985 7318.1384 0.0000 0.0000 24417.3490 -53574.2794 291.9516 -53361.6488 -53377.2262 292.8371 -1869.3362 -1965.8090 308102.3660 -2079.6456 -2059.1515 ENERGY: 6380 9096.9902 7707.0514 2113.6938 216.0010 -104409.7555 7326.7708 0.0000 0.0000 24407.2270 -53542.0214 291.8306 -53332.9391 -53336.0133 292.3745 -1996.5542 -2021.3005 308102.3660 -2028.4608 -2010.3766 ENERGY: 6390 9096.3373 7697.5832 2133.3180 224.0075 -104341.1943 7324.6659 0.0000 0.0000 24335.0368 -53530.2456 290.9675 -53320.3873 -53326.7230 292.2824 -2184.2603 -2105.4495 308102.3660 -2079.8573 -2070.8003 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6400 9125.4564 7700.9562 2141.6027 214.9054 -104389.7278 7336.5690 0.0000 0.0000 24366.5724 -53503.6657 291.3445 -53293.8500 -53300.3009 291.3774 -2349.6968 -2206.7641 308102.3660 -2181.7303 -2203.2771 ENERGY: 6410 9139.3108 7629.7318 2156.6048 220.3357 -104248.6630 7300.1643 0.0000 0.0000 24300.7812 -53501.7346 290.5579 -53292.4554 -53295.8579 291.4776 -2147.5958 -2042.7656 308102.3660 -2076.8914 -2091.6014 ENERGY: 6420 9125.0847 7644.2516 2146.7097 205.0175 -104131.6662 7237.0122 0.0000 0.0000 24238.6555 -53534.9350 289.8151 -53326.0321 -53327.6788 290.2156 -2131.2914 -2152.2089 308102.3660 -2025.7337 -2070.7937 ENERGY: 6430 9093.8634 7621.6281 2135.3728 209.5172 -104226.1302 7194.0191 0.0000 0.0000 24423.0824 -53548.6471 292.0202 -53340.0149 -53340.3505 290.7748 -1960.1459 -2129.6791 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-53347.3309 -53343.8324 288.8777 -1663.4305 -1760.2126 308102.3660 -1816.3689 -1820.5887 ENERGY: 6490 9031.9218 7658.9165 2127.9783 225.7886 -104272.3639 7344.1181 0.0000 0.0000 24343.5440 -53540.0966 291.0692 -53331.4686 -53329.9488 291.0130 -1764.8320 -1813.0358 308102.3660 -1739.0019 -1758.8741 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6500 9065.2528 7609.5479 2138.8043 207.0454 -104204.1925 7289.6973 0.0000 0.0000 24383.4168 -53510.4280 291.5459 -53302.2263 -53298.9278 290.2698 -2167.5593 -2200.2611 308102.3660 -1997.8108 -2019.9934 ENERGY: 6510 9055.0530 7689.9519 2135.5337 194.2524 -104279.6281 7265.3548 0.0000 0.0000 24448.7404 -53490.7419 292.3270 -53280.7691 -53283.3069 290.8568 -1997.5001 -2059.6415 308102.3660 -2152.4774 -2179.7518 ENERGY: 6520 9105.8312 7598.4704 2120.9687 206.2448 -104253.0424 7145.2299 0.0000 0.0000 24518.2055 -53558.0920 293.1576 -53346.6087 -53353.3754 292.6717 -1909.2756 -1997.3610 308102.3660 -1980.7179 -1978.2554 ENERGY: 6530 9188.9389 7577.2011 2128.5299 202.4786 -104181.1794 7092.0730 0.0000 0.0000 24365.6250 -53626.3330 291.3332 -53412.7675 -53426.9826 291.9762 -2250.5213 -2345.2139 308102.3660 -2186.8104 -2192.9174 ENERGY: 6540 9190.6245 7570.4721 2131.0629 217.1351 -104274.5748 7243.6792 0.0000 0.0000 24322.6252 -53598.9757 290.8191 -53388.1767 -53391.4255 290.7617 -2200.4419 -2294.2456 308102.3660 -2383.0863 -2373.3531 ENERGY: 6550 9152.3391 7578.8348 2173.2498 197.9575 -104293.2256 7374.6842 0.0000 0.0000 24289.0647 -53527.0955 290.4178 -53316.0174 -53320.8527 290.9255 -1782.8456 -1843.7302 308102.3660 -2033.5516 -2028.4728 ENERGY: 6560 9177.7696 7664.3655 2168.7685 219.4777 -104450.7442 7357.2829 0.0000 0.0000 24323.1960 -53539.8841 290.8259 -53326.5843 -53340.0533 290.6322 -2031.0375 -1979.0742 308102.3660 -1940.1645 -1928.2010 ENERGY: 6570 9207.6299 7612.7711 2157.3493 209.2659 -104393.1782 7370.2908 0.0000 0.0000 24295.3570 -53540.5142 290.4930 -53329.4540 -53333.8548 291.9303 -2070.5165 -1971.6036 308102.3660 -1973.1761 -1985.1855 ENERGY: 6580 9167.6766 7707.9330 2124.0911 212.8903 -104438.2388 7438.9949 0.0000 0.0000 24282.2572 -53504.3957 290.3364 -53294.0052 -53296.6522 291.2434 -1969.2129 -1843.8333 308102.3660 -1936.9394 -1943.3586 ENERGY: 6590 9171.6992 7548.5111 2139.7900 218.0094 -104506.6160 7447.8507 0.0000 0.0000 24428.0109 -53552.7447 292.0791 -53338.8073 -53354.2463 292.1504 -1996.6285 -1875.5381 308102.3660 -1805.6310 -1808.5710 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6600 9258.4246 7671.9404 2106.9465 210.0281 -104548.5679 7427.3923 0.0000 0.0000 24302.0370 -53571.7991 290.5729 -53356.9815 -53375.1340 292.5039 -2126.4091 -2057.1875 308102.3660 -1993.1086 -1994.2124 ENERGY: 6610 9236.8301 7525.9972 2102.8931 218.1935 -104408.8226 7428.9038 0.0000 0.0000 24368.1244 -53527.8805 291.3631 -53316.2966 -53322.6741 292.0329 -1933.2568 -1898.2037 308102.3660 -1920.5523 -1914.7396 ENERGY: 6620 9189.4960 7689.2708 2119.7619 207.0403 -104627.0801 7464.7612 0.0000 0.0000 24463.3189 -53493.4311 292.5013 -53282.3772 -53287.2459 292.3153 -2024.8491 -2061.1347 308102.3660 -1998.8508 -1989.9106 ENERGY: 6630 9167.8577 7437.1776 2126.0474 209.6724 -104408.9360 7493.5510 0.0000 0.0000 24440.6835 -53533.9464 292.2307 -53321.0141 -53332.4073 292.5466 -1928.0498 -1963.0137 308102.3660 -2005.7099 -1993.2854 ENERGY: 6640 9162.4693 7607.7046 2117.9898 214.5166 -104491.2898 7434.4077 0.0000 0.0000 24425.7705 -53528.4313 292.0523 -53317.2028 -53321.1665 292.1978 -1808.4440 -1870.0796 308102.3660 -1908.4255 -1903.9019 ENERGY: 6650 9165.9546 7530.1141 2110.4334 226.7530 -104293.7073 7356.9036 0.0000 0.0000 24398.2061 -53505.3425 291.7228 -53295.7928 -53294.4385 292.2382 -1796.4448 -1789.2840 308102.3660 -1812.6011 -1796.0301 ENERGY: 6660 9144.7663 7603.5538 2137.3143 205.8983 -104276.8380 7343.6146 0.0000 0.0000 24337.4333 -53504.2574 290.9961 -53291.9153 -53301.3715 291.4303 -1919.4134 -1859.5922 308102.3660 -1811.0924 -1822.4861 ENERGY: 6670 9106.2550 7524.0774 2124.0681 206.2026 -104153.6574 7305.9248 0.0000 0.0000 24361.6526 -53525.4768 291.2857 -53317.6454 -53309.1388 291.1354 -2222.7255 -2061.1594 308102.3660 -1975.1499 -1974.7236 ENERGY: 6680 9139.9072 7540.1400 2136.4684 205.4698 -104103.9057 7211.6495 0.0000 0.0000 24346.8537 -53523.4172 291.1088 -53311.5280 -53318.6265 290.8609 -2096.5574 -1877.9328 308102.3660 -1986.3319 -1992.5210 ENERGY: 6690 9150.6654 7513.7357 2123.1565 209.7141 -103984.3621 7193.5879 0.0000 0.0000 24274.4528 -53519.0497 290.2431 -53305.3727 -53319.0523 291.0139 -2254.7830 -2009.3915 308102.3660 -1879.4883 -1879.4213 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6700 9145.3385 7514.8629 2127.5051 205.3430 -104070.6240 7235.8855 0.0000 0.0000 24347.0933 -53494.5958 291.1116 -53284.8454 -53284.2542 291.2733 -2247.2637 -2037.6783 308102.3660 -2048.1958 -2052.1325 ENERGY: 6710 9153.7866 7531.7948 2144.0398 213.4913 -104126.6762 7228.0501 0.0000 0.0000 24380.6173 -53474.8962 291.5125 -53262.6896 -53271.1130 291.7821 -2040.6571 -1911.5821 308102.3660 -1931.6303 -1936.9001 ENERGY: 6720 9154.2339 7488.5758 2141.9463 200.0317 -104091.4955 7250.9969 0.0000 0.0000 24390.7926 -53464.9182 291.6341 -53250.7751 -53266.4358 291.8657 -2069.9262 -1999.7434 308102.3660 -1939.9763 -1938.2617 ENERGY: 6730 9206.6480 7591.4076 2139.7686 199.1120 -104223.9788 7329.0994 0.0000 0.0000 24303.1946 -53454.7486 290.5867 -53242.6039 -53249.4928 291.6897 -2232.7558 -2188.3918 308102.3660 -2104.7427 -2101.2019 ENERGY: 6740 9129.3118 7495.8815 2144.6102 200.7608 -104045.6399 7267.0128 0.0000 0.0000 24370.4592 -53437.6037 291.3910 -53226.1900 -53230.9647 292.0430 -2146.8363 -2026.3108 308102.3660 -2163.7146 -2150.0757 ENERGY: 6750 9191.1138 7654.5653 2141.1743 204.9165 -104206.1803 7263.2961 0.0000 0.0000 24291.7018 -53459.4125 290.4493 -53247.1434 -53255.6606 291.2696 -2026.1270 -1835.4550 308102.3660 -1897.6290 -1906.8651 ENERGY: 6760 9166.6634 7527.9163 2169.5403 214.9489 -104323.3653 7342.0971 0.0000 0.0000 24441.1333 -53461.0661 292.2360 -53247.8879 -53259.3624 292.0218 -2142.9377 -1884.7417 308102.3660 -1815.8051 -1825.0872 ENERGY: 6770 9177.8736 7553.8062 2150.7711 236.0149 -104392.8699 7287.7864 0.0000 0.0000 24545.6880 -53440.9297 293.4862 -53234.6991 -53218.9656 292.8512 -2439.8181 -2255.9698 308102.3660 -2065.7035 -2075.8671 ENERGY: 6780 9165.1918 7484.7948 2153.6915 209.8967 -104090.3052 7278.5516 0.0000 0.0000 24375.1842 -53422.9947 291.4475 -53214.2905 -53208.7508 291.6679 -2293.3343 -2159.4994 308102.3660 -2219.8214 -2228.2827 ENERGY: 6790 9152.4947 7607.1500 2154.1375 217.0004 -104126.6588 7274.6214 0.0000 0.0000 24287.9678 -53433.2872 290.4047 -53226.2812 -53214.5361 290.6688 -1949.9260 -1949.6039 308102.3660 -2031.0616 -2033.7715 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6800 9111.3528 7464.4697 2119.2265 211.4635 -103993.2582 7222.8418 0.0000 0.0000 24472.4853 -53391.4186 292.6109 -53184.8360 -53172.3863 290.7681 -1994.6470 -2014.3725 308102.3660 -1945.6255 -1940.8837 ENERGY: 6810 9076.3717 7591.1711 2127.1552 223.8566 -104170.3831 7239.0292 0.0000 0.0000 24528.0443 -53384.7549 293.2752 -53177.0501 -53168.6665 292.2868 -2191.7155 -2244.1462 308102.3660 -2188.6706 -2183.9635 ENERGY: 6820 9084.5182 7437.2709 2107.1026 207.4658 -103982.8110 7253.5808 0.0000 0.0000 24564.6664 -53328.2062 293.7131 -53118.6170 -53117.9649 293.0275 -1973.8017 -1889.4545 308102.3660 -2063.6917 -2051.2997 ENERGY: 6830 9193.5382 7591.4448 2107.7530 226.1454 -104048.7412 7277.4188 0.0000 0.0000 24332.7039 -53319.7371 290.9396 -53108.8536 -53111.9428 290.9250 -2182.8495 -1919.5889 308102.3660 -1876.5335 -1874.3223 ENERGY: 6840 9248.5699 7544.1723 2101.3602 191.7591 -104024.3228 7249.1971 0.0000 0.0000 24352.8809 -53336.3834 291.1808 -53120.9547 -53141.0131 291.8677 -2487.1208 -2092.7209 308102.3660 -1991.4649 -1986.0854 ENERGY: 6850 9259.7711 7542.2072 2111.1200 226.2343 -103976.7111 7126.4905 0.0000 0.0000 24388.2955 -53322.5925 291.6043 -53109.8877 -53118.2572 292.5373 -2741.6633 -2302.5403 308102.3660 -2208.1857 -2219.0802 ENERGY: 6860 9247.7241 7590.4574 2130.8559 209.4124 -103957.0581 7120.7517 0.0000 0.0000 24387.3438 -53270.5128 291.5929 -53058.8176 -53064.2377 292.3722 -2415.5718 -2027.6802 308102.3660 -2168.5390 -2155.8460 ENERGY: 6870 9253.1059 7594.9797 2144.8116 216.6093 -104017.6311 7140.3000 0.0000 0.0000 24374.3027 -53293.5218 291.4370 -53081.5075 -53087.9569 292.8081 -2256.7878 -1948.9152 308102.3660 -1935.8634 -1941.8228 ENERGY: 6880 9219.1383 7592.7272 2146.6060 207.5792 -104021.4901 7196.1868 0.0000 0.0000 24384.3499 -53274.9028 291.5571 -53061.5602 -53072.3793 292.4040 -2217.0532 -1995.9217 308102.3660 -1973.9285 -1954.1839 ENERGY: 6890 9229.5939 7555.2448 2121.5135 219.2801 -103978.6292 7173.8690 0.0000 0.0000 24406.8120 -53272.3159 291.8257 -53059.7655 -53067.8731 292.5458 -2196.7001 -2009.3850 308102.3660 -1992.4789 -2002.0457 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6900 9212.5349 7610.3724 2098.0982 208.2528 -104084.9608 7101.8345 0.0000 0.0000 24540.6597 -53313.2084 293.4260 -53100.5212 -53108.6488 293.0186 -2229.2349 -2044.1916 308102.3660 -1994.8151 -1983.9743 ENERGY: 6910 9222.1694 7495.8277 2106.2325 219.9226 -103904.6775 7034.1845 0.0000 0.0000 24522.1117 -53304.2292 293.2043 -53096.1358 -53086.6260 293.5462 -2487.7895 -2241.2103 308102.3660 -2180.4851 -2174.3933 ENERGY: 6920 9193.5233 7673.4033 2122.8513 205.7161 -104088.6898 7083.2419 0.0000 0.0000 24464.8536 -53345.1002 292.5196 -53131.9059 -53140.8497 292.8093 -2518.5808 -2248.1365 308102.3660 -2236.9551 -2234.1815 ENERGY: 6930 9146.5391 7472.2032 2118.0792 226.0285 -104065.6346 7162.0746 0.0000 0.0000 24587.8156 -53352.8943 293.9899 -53142.4835 -53141.2165 292.5326 -2428.3108 -2120.2967 308102.3660 -2195.8172 -2198.3872 ENERGY: 6940 9111.2890 7622.1710 2112.6778 242.0901 -104159.3833 7243.4580 0.0000 0.0000 24479.5392 -53348.1583 292.6952 -53140.8858 -53127.3457 292.5477 -2346.5345 -2104.4850 308102.3660 -2059.5598 -2072.4795 ENERGY: 6950 9170.2643 7453.6119 2093.8973 221.5420 -103882.4286 7276.1365 0.0000 0.0000 24318.2671 -53348.7095 290.7670 -53134.8393 -53147.2298 291.0963 -2204.9504 -1995.0212 308102.3660 -2067.9808 -2062.7010 ENERGY: 6960 9189.2693 7740.1459 2130.0208 228.4648 -104296.0733 7307.7935 0.0000 0.0000 24396.7243 -53303.6547 291.7050 -53094.6408 -53087.6435 290.9434 -2300.9967 -2178.2774 308102.3660 -2039.6849 -2042.3000 ENERGY: 6970 9160.3975 7490.4725 2113.5169 216.9983 -104046.3336 7274.3664 0.0000 0.0000 24490.1855 -53300.3964 292.8225 -53089.6623 -53089.2200 293.0941 -2243.7054 -2091.3278 308102.3660 -2175.5166 -2155.1410 ENERGY: 6980 9187.1611 7778.7480 2134.8197 220.4113 -104243.4594 7214.4221 0.0000 0.0000 24400.1254 -53307.7719 291.7457 -53092.7935 -53108.3408 292.2144 -2362.4486 -2193.2180 308102.3660 -2141.8651 -2135.4187 ENERGY: 6990 9177.3950 7504.3392 2136.5885 210.9180 -104091.3391 7244.9909 0.0000 0.0000 24464.8631 -53352.2444 292.5198 -53140.0236 -53143.7716 292.3030 -2139.4015 -1883.8639 308102.3660 -2060.2123 -2052.6481 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7000 9215.1584 7758.9138 2132.3304 200.2465 -104423.3332 7293.8467 0.0000 0.0000 24524.6448 -53298.1926 293.2346 -53086.6407 -53088.7272 294.4621 -2325.9709 -2042.0146 308102.3660 -1948.6120 -1939.9846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 ENERGY: 7010 9271.2735 7491.5398 2149.2380 221.9473 -104223.6386 7302.9247 0.0000 0.0000 24474.9424 -53311.7728 292.6403 -53097.0880 -53110.6646 293.4926 -2038.3491 -1756.3833 308102.3660 -1928.6853 -1930.7647 ENERGY: 7020 9205.6636 7669.7360 2120.8189 223.6755 -104326.9722 7359.0786 0.0000 0.0000 24440.9688 -53307.0307 292.2341 -53093.2462 -53103.8845 292.4322 -1890.9477 -1708.8791 308102.3660 -1665.0247 -1680.7215 ENERGY: 7030 9205.0396 7525.4859 2157.2493 205.8587 -104293.9072 7395.2076 0.0000 0.0000 24480.0356 -53325.0307 292.7012 -53111.6355 -53120.5928 292.8256 -1937.2249 -1873.9996 308102.3660 -1786.2457 -1786.0011 ENERGY: 7040 9164.2394 7616.2100 2148.0792 207.4775 -104373.5126 7345.1278 0.0000 0.0000 24527.9792 -53364.3996 293.2744 -53151.1528 -53159.4297 293.0841 -1966.9381 -1969.5107 308102.3660 -1910.1754 -1925.6441 ENERGY: 7050 9115.3345 7508.1773 2138.7506 207.6091 -104023.3655 7292.9232 0.0000 0.0000 24399.0723 -53361.4986 291.7331 -53150.4553 -53149.8951 292.2264 -1690.1503 -1753.5492 308102.3660 -1820.7896 -1810.5886 ENERGY: 7060 9110.4167 7573.3084 2132.0144 221.7130 -104163.5824 7248.3201 0.0000 0.0000 24554.6508 -53323.1590 293.5933 -53113.8096 -53107.1834 291.8938 -1987.8513 -2015.3449 308102.3660 -1866.5624 -1875.3898 ENERGY: 7070 9120.3862 7579.4657 2107.2908 198.1736 -104218.3318 7238.6966 0.0000 0.0000 24630.5034 -53343.8155 294.5003 -53138.6971 -53114.9427 293.3355 -1914.2775 -1895.6883 308102.3660 -1988.1693 -1972.3958 ENERGY: 7080 9074.9929 7546.7538 2139.5217 214.5230 -104223.9418 7379.0728 0.0000 0.0000 24532.6327 -53336.4450 293.3301 -53129.5869 -53112.2824 292.4324 -1932.5784 -1859.0925 308102.3660 -1824.7150 -1843.1179 ENERGY: 7090 9078.5137 7635.9783 2133.3760 198.1561 -104326.0182 7468.4618 0.0000 0.0000 24523.2145 -53288.3178 293.2175 -53080.4333 -53068.5862 292.1597 -2098.8893 -2021.3037 308102.3660 -1996.2492 -1986.7515 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7100 9062.7487 7482.1874 2135.3031 212.5516 -104237.6116 7420.3374 0.0000 0.0000 24696.3508 -53228.1326 295.2876 -53020.9125 -53008.0615 293.4346 -2013.9975 -1954.6415 308102.3660 -1970.5286 -1985.4346 ENERGY: 7110 8973.5078 7594.3964 2132.1655 219.4141 -104177.1016 7323.1569 0.0000 0.0000 24705.7910 -53228.6700 295.4005 -53020.9895 -53008.6312 292.9562 -2034.0541 -2047.2636 308102.3660 -2002.0668 -2012.9723 ENERGY: 7120 9035.6929 7574.4416 2131.1684 207.4995 -104094.1174 7288.7943 0.0000 0.0000 24644.2742 -53212.2465 294.6649 -53004.3129 -52993.6982 293.7894 -1980.0399 -2053.3028 308102.3660 -1998.6594 -2019.6354 ENERGY: 7130 9051.9834 7783.1708 2144.8126 211.9383 -104269.4826 7330.8108 0.0000 0.0000 24610.1109 -53136.6557 294.2564 -52931.0538 -52910.9640 292.8534 -1999.3135 -2123.0652 308102.3660 -2102.1321 -2102.5779 ENERGY: 7140 9103.8160 7557.6187 2144.7800 215.8703 -104149.2242 7346.5970 0.0000 0.0000 24622.3180 -53158.2242 294.4024 -52951.0953 -52936.2397 293.7537 -1812.1181 -1873.8439 308102.3660 -1967.0416 -1953.7739 ENERGY: 7150 9109.2564 7803.7350 2122.3080 208.8022 -104184.8364 7245.0270 0.0000 0.0000 24531.9431 -53163.7647 293.3218 -52953.4744 -52950.3670 292.9894 -2166.5100 -2207.1052 308102.3660 -2014.5939 -2013.4166 ENERGY: 7160 9130.1641 7602.7522 2145.2820 210.0312 -103914.6695 7167.3207 0.0000 0.0000 24488.8175 -53170.3019 292.8062 -52959.8324 -52955.9805 292.1674 -2204.9987 -2196.2759 308102.3660 -2283.1326 -2266.3355 ENERGY: 7170 9124.1385 7828.1535 2136.5511 218.1069 -104099.0909 7139.6081 0.0000 0.0000 24500.0701 -53152.4627 292.9407 -52939.5299 -52945.8915 293.5277 -2073.1521 -2091.8727 308102.3660 -2112.1165 -2125.3952 ENERGY: 7180 9190.3014 7554.3128 2134.3049 199.1507 -103939.9728 7220.5487 0.0000 0.0000 24545.4894 -53095.8649 293.4838 -52884.5171 -52885.4009 293.3158 -2049.7992 -2071.6622 308102.3660 -2102.9069 -2101.7733 ENERGY: 7190 9173.0578 7638.7273 2123.7064 199.5287 -104022.2910 7197.0359 0.0000 0.0000 24575.8980 -53114.3370 293.8474 -52901.6048 -52907.1978 293.7192 -2000.1713 -2115.0687 308102.3660 -2091.7082 -2105.9835 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7200 9125.3253 7555.0708 2119.3528 206.3661 -103827.6749 7173.9094 0.0000 0.0000 24528.5208 -53119.1297 293.2809 -52905.9087 -52912.7770 293.0363 -1777.9103 -1969.0655 308102.3660 -2042.9381 -2048.9280 ENERGY: 7210 9109.3491 7624.9686 2121.7690 217.9150 -103923.3226 7148.2997 0.0000 0.0000 24566.9262 -53134.0951 293.7401 -52923.5684 -52919.7610 293.0133 -1706.7877 -1942.7788 308102.3660 -1907.4209 -1921.4916 ENERGY: 7220 9118.2892 7571.2841 2140.0490 210.4266 -103860.9178 7155.2869 0.0000 0.0000 24531.0864 -53134.4956 293.3116 -52923.4491 -52921.8246 292.7944 -1675.1709 -1928.7401 308102.3660 -1968.6594 -1964.5193 ENERGY: 7230 9176.1476 7560.8573 2145.2005 194.5743 -103831.1960 7139.8332 0.0000 0.0000 24507.0035 -53107.5796 293.0236 -52896.1916 -52896.0994 292.6333 -1798.9202 -1976.1854 308102.3660 -1931.7426 -1923.1097 ENERGY: 7240 9195.9665 7674.5903 2158.5930 215.6586 -103903.7578 7051.7532 0.0000 0.0000 24516.2401 -53090.9561 293.1341 -52877.7570 -52884.5286 293.3023 -1994.8615 -2102.9760 308102.3660 -2073.3435 -2053.8311 ENERGY: 7250 9192.5115 7552.3465 2157.6738 210.4199 -103715.6428 7016.9672 0.0000 0.0000 24481.8913 -53103.8327 292.7234 -52893.8643 -52887.2481 293.1570 -2119.0946 -2084.5222 308102.3660 -2081.1713 -2071.9159 ENERGY: 7260 9071.1148 7754.4745 2133.1672 192.1072 -103774.6378 6984.6688 0.0000 0.0000 24514.6484 -53124.4569 293.1150 -52911.8909 -52914.9391 292.8944 -2160.5297 -2081.2542 308102.3660 -2100.0935 -2091.1569 ENERGY: 7270 9087.3663 7585.1947 2133.4709 221.9302 -103557.3964 6996.9226 0.0000 0.0000 24389.3602 -53143.1515 291.6170 -52933.4608 -52924.4591 292.3910 -2331.0849 -2252.4014 308102.3660 -2132.0108 -2154.4503 ENERGY: 7280 9077.4236 7739.8822 2119.7264 198.7709 -103824.0400 7021.6934 0.0000 0.0000 24531.5467 -53134.9969 293.3171 -52925.5750 -52915.2964 292.7867 -2316.7837 -2267.9743 308102.3660 -2362.0663 -2350.9535 ENERGY: 7290 9095.5438 7614.1363 2133.0353 197.2926 -103787.8322 7005.4987 0.0000 0.0000 24621.2486 -53121.0770 294.3896 -52911.5446 -52903.4051 293.2660 -2189.8215 -2130.3938 308102.3660 -2131.7230 -2144.9200 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7300 9071.5618 7759.0209 2107.7168 201.5469 -103898.1365 7002.8968 0.0000 0.0000 24650.7261 -53104.6672 294.7421 -52895.8961 -52885.9721 293.6779 -2242.9490 -2199.3283 308102.3660 -2201.0613 -2201.9020 ENERGY: 7310 9126.1649 7460.1619 2103.4329 200.7164 -103703.0786 7115.9852 0.0000 0.0000 24598.5836 -53098.0337 294.1186 -52884.0266 -52893.8364 293.0184 -2278.7388 -2209.6438 308102.3660 -2174.2656 -2177.2047 ENERGY: 7320 9206.4197 7746.8477 2119.2808 203.1965 -104017.3245 7186.8381 0.0000 0.0000 24530.7633 -53023.9783 293.3077 -52813.6902 -52809.5591 293.3336 -2262.8254 -2222.0484 308102.3660 -2233.6759 -2239.9102 ENERGY: 7330 9216.2328 7613.3507 2081.8554 198.6789 -103835.6903 7181.1253 0.0000 0.0000 24568.7494 -52975.6977 293.7619 -52763.8147 -52766.3577 293.8092 -2033.1023 -1942.4799 308102.3660 -2064.3214 -2037.1286 ENERGY: 7340 9278.8200 7756.9563 2129.0756 215.4811 -104080.3524 7241.4170 0.0000 0.0000 24446.0367 -53012.5658 292.2947 -52794.6625 -52818.4739 293.7285 -2181.2464 -2064.0828 308102.3660 -1947.2244 -1949.4043 ENERGY: 7350 9328.2244 7656.7560 2138.1134 204.1025 -104004.6335 7316.5586 0.0000 0.0000 24321.3096 -53039.5689 290.8033 -52821.7376 -52844.9959 293.1901 -2390.2807 -2219.6826 308102.3660 -2176.6253 -2161.8952 ENERGY: 7360 9308.2034 7714.7156 2141.2006 209.0845 -104114.6088 7357.4316 0.0000 0.0000 24367.9298 -53016.0432 291.3608 -52803.8213 -52804.3402 292.0929 -2128.0894 -2004.4751 308102.3660 -2111.9932 -2129.1302 ENERGY: 7370 9280.6283 7600.7649 2133.2598 205.9221 -103955.2882 7398.8778 0.0000 0.0000 24312.5972 -53023.2381 290.6992 -52808.1891 -52818.6868 292.1015 -1962.0873 -1854.9676 308102.3660 -1910.9447 -1904.0781 ENERGY: 7380 9342.3062 7725.1927 2121.7819 198.0764 -104290.6556 7391.7563 0.0000 0.0000 24489.5763 -53021.9657 292.8152 -52805.6783 -52820.4459 293.3853 -2015.2640 -1936.3522 308102.3660 -1914.5149 -1912.1772 ENERGY: 7390 9299.4563 7647.5441 2103.3659 210.6038 -104202.4579 7396.0516 0.0000 0.0000 24537.6508 -53007.7855 293.3901 -52789.1213 -52812.7105 293.7407 -1958.5248 -1879.9771 308102.3660 -1916.1747 -1913.2098 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7400 9293.6366 7577.7915 2108.2520 208.9766 -104131.1722 7390.6512 0.0000 0.0000 24584.8906 -52966.9738 293.9549 -52751.8801 -52762.7971 294.2058 -1843.6212 -1791.3119 308102.3660 -1822.0438 -1828.6470 ENERGY: 7410 9175.1853 7581.1354 2104.6260 219.0259 -104040.0179 7332.3178 0.0000 0.0000 24613.5244 -53014.2031 294.2973 -52800.4964 -52804.8210 294.3575 -1858.8640 -1883.1009 308102.3660 -1827.7143 -1828.7295 ENERGY: 7420 9156.9254 7522.5876 2124.5365 211.5752 -104037.5255 7346.1538 0.0000 0.0000 24644.0508 -53031.6960 294.6623 -52819.6921 -52817.2530 293.0655 -1682.2944 -1723.0628 308102.3660 -1853.1920 -1850.9866 ENERGY: 7430 9115.7518 7597.4813 2121.3613 220.1878 -104086.8566 7404.0058 0.0000 0.0000 24578.1554 -53049.9133 293.8744 -52836.0866 -52840.5056 294.1581 -1638.0348 -1688.5387 308102.3660 -1654.1296 -1644.5149 ENERGY: 7440 9230.2250 7563.5564 2135.7211 192.0029 -104088.8505 7396.9113 0.0000 0.0000 24522.4718 -53047.9620 293.2086 -52834.9864 -52835.5096 293.3125 -2010.1720 -1921.7010 308102.3660 -1850.0804 -1854.2539 ENERGY: 7450 9182.5461 7682.4626 2140.7116 205.5906 -104137.0486 7314.6245 0.0000 0.0000 24571.0577 -53040.0556 293.7895 -52826.8470 -52828.2555 293.4539 -2016.7022 -1933.7229 308102.3660 -1921.0017 -1923.8240 ENERGY: 7460 9185.2889 7600.3268 2136.1591 211.0873 -103975.0395 7255.0854 0.0000 0.0000 24593.4951 -52993.5969 294.0578 -52780.0716 -52783.6164 294.0750 -1876.9170 -1740.5917 308102.3660 -1837.9123 -1848.9840 ENERGY: 7470 9184.2003 7830.7212 2137.5156 200.9788 -104143.0993 7227.7022 0.0000 0.0000 24605.4645 -52956.5165 294.2009 -52745.5230 -52740.3717 295.1377 -2162.7958 -2013.9292 308102.3660 -1855.8668 -1838.2770 ENERGY: 7480 9229.5637 7639.4703 2129.0151 205.8821 -103833.5317 7249.0663 0.0000 0.0000 24468.6711 -52911.8630 292.5653 -52700.0283 -52698.9521 294.0106 -2306.7513 -2076.9102 308102.3660 -2124.0512 -2112.1504 ENERGY: 7490 9198.7393 7902.9530 2115.6194 212.6914 -104101.3082 7262.6861 0.0000 0.0000 24522.6600 -52885.9592 293.2108 -52673.6396 -52674.4644 293.4802 -2150.3442 -1915.1077 308102.3660 -1948.3308 -1957.0283 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7500 9197.8326 7681.2205 2148.5295 204.8740 -103948.9667 7245.7251 0.0000 0.0000 24580.0050 -52890.7801 293.8965 -52677.8071 -52681.5480 294.4824 -1985.0203 -1848.7449 308102.3660 -1841.7916 -1842.5224 ENERGY: 7510 9153.6345 7733.3809 2140.0161 204.9856 -103879.7560 7255.7584 0.0000 0.0000 24465.1445 -52926.8359 292.5231 -52715.4341 -52712.8773 293.2497 -2299.6150 -2293.3145 308102.3660 -2104.2996 -2114.9641 ENERGY: 7520 9215.0920 7620.0178 2128.1701 189.7370 -103801.5787 7250.2478 0.0000 0.0000 24476.4004 -52921.9137 292.6577 -52708.5537 -52713.1520 293.0143 -2078.2231 -2116.9442 308102.3660 -2249.9511 -2240.9849 ENERGY: 7530 9189.8282 7664.1543 2147.6368 221.2880 -103910.5907 7243.2216 0.0000 0.0000 24441.2899 -53003.1718 292.2379 -52786.3313 -52803.2820 292.3220 -1952.7597 -1988.7079 308102.3660 -2037.4015 -2053.0314 ENERGY: 7540 9161.7026 7629.7217 2147.1323 202.5721 -103869.4121 7240.4160 0.0000 0.0000 24512.5036 -52975.3639 293.0894 -52762.3063 -52766.0215 293.3715 -1847.9994 -1912.7699 308102.3660 -1919.5419 -1911.1897 ENERGY: 7550 9243.1149 7620.7358 2121.0858 210.9598 -103817.5142 7199.5214 0.0000 0.0000 24462.8136 -52959.2828 292.4953 -52741.9894 -52760.5961 293.0205 -2024.0335 -2084.6491 308102.3660 -2054.8908 -2062.5951 ENERGY: 7560 9297.7923 7652.3391 2133.5089 205.4933 -103836.0853 7171.6617 0.0000 0.0000 24393.6637 -52981.6263 291.6684 -52766.4545 -52776.8164 293.7539 -1880.1330 -1923.7372 308102.3660 -1969.8333 -1951.6462 ENERGY: 7570 9242.0511 7585.0823 2122.0792 219.9948 -103885.5070 7220.6441 0.0000 0.0000 24526.0576 -52969.5979 293.2514 -52754.1401 -52766.4241 293.5261 -2198.2943 -2198.5226 308102.3660 -2078.5929 -2077.1947 ENERGY: 7580 9232.5787 7643.6710 2128.5540 211.2671 -104075.7782 7253.1547 0.0000 0.0000 24604.6001 -53001.9525 294.1906 -52785.0969 -52801.4838 294.5248 -2054.6890 -2069.1395 308102.3660 -2165.1906 -2164.6608 ENERGY: 7590 9193.7391 7643.1076 2129.6269 204.5431 -103953.4764 7257.0458 0.0000 0.0000 24466.1349 -53059.2790 292.5350 -52843.1816 -52854.7560 294.0353 -1866.1389 -1954.0054 308102.3660 -1979.5440 -1992.7330 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7600 9145.7823 7731.8822 2127.4343 221.0331 -104015.8282 7217.5586 0.0000 0.0000 24487.6686 -53084.4691 292.7924 -52874.6319 -52861.2115 292.8745 -1853.6144 -2028.0032 308102.3660 -2001.8984 -2008.2874 ENERGY: 7610 9139.3649 7548.7188 2094.3269 205.8041 -103829.4120 7237.0921 0.0000 0.0000 24490.4938 -53113.6113 292.8262 -52898.9250 -52904.6466 293.0819 -1632.7738 -1851.0775 308102.3660 -1955.2144 -1951.7204 ENERGY: 7620 9149.2803 7752.3962 2093.2352 212.1355 -104063.5845 7172.7567 0.0000 0.0000 24547.3446 -53136.4361 293.5060 -52921.6537 -52928.0114 293.2106 -1751.7545 -1993.9708 308102.3660 -1903.6430 -1907.2697 ENERGY: 7630 9123.4108 7562.0604 2113.5582 192.4135 -103878.9632 7144.2559 0.0000 0.0000 24595.0937 -53148.1707 294.0769 -52932.7742 -52941.8481 294.0821 -2011.8829 -2209.4445 308102.3660 -2189.5245 -2184.7042 ENERGY: 7640 9134.8568 7683.7309 2131.7095 223.4179 -104033.0301 7117.6422 0.0000 0.0000 24638.4091 -53103.2637 294.5948 -52891.9682 -52885.2020 293.3728 -1974.0286 -2186.8732 308102.3660 -2200.3606 -2204.1183 ENERGY: 7650 9167.7217 7548.9788 2094.4277 214.9987 -103803.3858 7100.8737 0.0000 0.0000 24580.3078 -53096.0775 293.9001 -52883.5071 -52881.6637 293.8593 -2031.9333 -2195.0977 308102.3660 -2256.2404 -2240.8530 ENERGY: 7660 9187.8804 7791.2825 2113.5673 214.6190 -104016.6483 7099.6017 0.0000 0.0000 24501.4202 -53108.2773 292.9569 -52894.7557 -52896.3442 293.4123 -2050.0550 -2215.0711 308102.3660 -2164.2314 -2170.5139 ENERGY: 7670 9144.3922 7610.2279 2111.9612 213.1409 -103986.3033 7156.2593 0.0000 0.0000 24655.8134 -53094.5084 294.8029 -52881.6648 -52881.0822 294.3533 -2085.8900 -2239.6578 308102.3660 -2285.5293 -2276.5606 ENERGY: 7680 9157.7366 7666.4779 2122.4196 214.8635 -104091.5037 7207.5174 0.0000 0.0000 24568.6044 -53153.8842 293.7602 -52939.6890 -52943.0503 294.5732 -1844.3253 -2105.6216 308102.3660 -2116.1595 -2127.2434 ENERGY: 7690 9099.0028 7737.5880 2101.9341 209.7934 -104115.3208 7302.2479 0.0000 0.0000 24501.0413 -53163.7133 292.9523 -52950.4074 -52949.8910 292.9884 -1816.5984 -2170.3018 308102.3660 -2163.7291 -2165.4042 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7700 9106.9715 7650.4718 2113.7378 217.4484 -104083.8902 7340.3791 0.0000 0.0000 24521.8257 -53133.0558 293.2008 -52921.2136 -52915.9332 292.5497 -1667.8147 -2051.0058 308102.3660 -2106.0097 -2107.5717 ENERGY: 7710 9111.3252 7682.7853 2106.7145 206.0282 -104245.6394 7309.6396 0.0000 0.0000 24716.9599 -53112.1867 295.5340 -52900.7802 -52894.0097 293.9649 -1751.1541 -2142.2957 308102.3660 -2105.7508 -2115.6316 ENERGY: 7720 9127.8305 7578.1996 2131.4457 209.0869 -104151.7788 7323.9671 0.0000 0.0000 24700.3896 -53080.8593 295.3359 -52868.5305 -52864.6836 295.1350 -1640.4739 -1986.5198 308102.3660 -2120.7857 -2123.0565 ENERGY: 7730 9045.2747 7669.5473 2131.1504 214.5981 -104102.9088 7343.4984 0.0000 0.0000 24600.4999 -53098.3401 294.1415 -52883.6807 -52889.2030 294.4216 -1244.2537 -1652.1028 308102.3660 -1803.2827 -1801.8925 ENERGY: 7740 9079.6562 7551.2471 2109.6953 215.6752 -103975.4245 7325.0214 0.0000 0.0000 24542.2179 -53151.9112 293.4447 -52939.1579 -52936.3992 292.8672 -1561.6525 -1936.1891 308102.3660 -1793.4061 -1793.6712 ENERGY: 7750 9057.6015 7718.3101 2110.9777 222.3135 -104053.5943 7355.3184 0.0000 0.0000 24456.4052 -53132.6678 292.4186 -52920.8553 -52915.4321 292.7376 -1667.9011 -2071.9820 308102.3660 -2065.0452 -2046.0545 ENERGY: 7760 9139.3851 7565.3438 2119.6707 208.6913 -103876.6177 7278.7601 0.0000 0.0000 24484.9914 -53079.7753 292.7604 -52868.3636 -52861.8896 292.5542 -1805.7124 -2071.6393 308102.3660 -2087.8431 -2089.8156 ENERGY: 7770 9133.6926 7787.5340 2120.4748 223.7917 -104033.6518 7208.2525 0.0000 0.0000 24467.1235 -53092.7828 292.5468 -52876.8891 -52886.8026 293.0036 -1628.5505 -1859.6171 308102.3660 -1967.9556 -1965.5884 ENERGY: 7780 9109.2335 7505.0315 2121.2151 214.6403 -103909.8367 7266.3359 0.0000 0.0000 24531.1403 -53162.2401 293.3122 -52945.5451 -52957.4190 293.5440 -1759.1252 -1964.1574 308102.3660 -1845.9071 -1862.6902 ENERGY: 7790 9156.0786 7716.9213 2115.3558 209.3765 -104124.8456 7244.7688 0.0000 0.0000 24462.3610 -53219.9836 292.4898 -53007.0513 -53002.7095 292.5811 -1956.1320 -2179.6621 308102.3660 -2147.6315 -2148.8097 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7800 9285.0006 7547.8418 2109.7900 199.5268 -104044.5158 7234.9586 0.0000 0.0000 24420.3098 -53247.0883 291.9870 -53031.1033 -53037.2027 293.3496 -1939.8076 -2124.4997 308102.3660 -2122.0737 -2124.9060 ENERGY: 7810 9243.1751 7748.8629 2091.9824 206.5571 -104124.2895 7298.9864 0.0000 0.0000 24321.6570 -53213.0687 290.8075 -53000.3872 -52995.0827 292.0420 -1792.6951 -1964.8490 308102.3660 -2076.0630 -2074.1473 ENERGY: 7820 9251.5764 7680.1320 2106.1256 229.5362 -104068.8352 7313.2649 0.0000 0.0000 24313.6119 -53174.5883 290.7113 -52961.1792 -52959.8947 291.5516 -1870.0873 -2106.2042 308102.3660 -2008.6353 -2003.9647 ENERGY: 7830 9204.2044 7721.5726 2086.2673 209.2556 -104195.4024 7316.2810 0.0000 0.0000 24474.5090 -53183.3125 292.6351 -52969.7681 -52968.7198 292.7190 -1733.1965 -2039.8403 308102.3660 -2149.1722 -2144.0173 ENERGY: 7840 9204.6606 7638.7334 2109.9673 215.9715 -104111.7368 7306.7774 0.0000 0.0000 24498.0951 -53137.5315 292.9171 -52922.6881 -52928.7148 293.8004 -1756.5287 -2075.1706 308102.3660 -2059.1245 -2035.1716 ENERGY: 7850 9195.7203 7531.2233 2119.7729 185.5545 -104096.1258 7323.8000 0.0000 0.0000 24574.9562 -53165.0987 293.8361 -52951.0350 -52952.8458 293.7555 -1810.8086 -2066.3894 308102.3660 -2070.6413 -2091.4168 ENERGY: 7860 9245.7990 7607.1427 2130.2468 227.9927 -104165.3437 7359.0784 0.0000 0.0000 24429.2066 -53165.8775 292.0934 -52947.2079 -52966.2844 293.1675 -1808.5979 -2045.5801 308102.3660 -2044.3471 -2063.8270 ENERGY: 7870 9255.4924 7472.7525 2118.4969 207.4030 -104231.0478 7370.5282 0.0000 0.0000 24642.3734 -53164.0014 294.6422 -52948.5682 -52955.4399 294.0583 -1592.7669 -1873.0533 308102.3660 -1856.6072 -1895.2426 ENERGY: 7880 9201.6733 7685.8539 2124.0353 222.6343 -104303.4414 7314.5115 0.0000 0.0000 24631.8230 -53122.9100 294.5161 -52905.8990 -52919.3040 295.4921 -1832.8686 -2192.9858 308102.3660 -2107.7541 -2102.1574 ENERGY: 7890 9167.8983 7553.6054 2132.2491 209.8674 -104134.9550 7347.9549 0.0000 0.0000 24570.1731 -53153.2067 293.7789 -52938.4676 -52942.5622 294.4351 -1487.9992 -1829.1719 308102.3660 -2009.3630 -2010.7733 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7900 9190.6370 7718.6602 2116.6681 208.6412 -104377.5137 7463.2983 0.0000 0.0000 24530.0611 -53149.5479 293.2993 -52931.1542 -52949.3175 294.7002 -1525.5744 -1886.4942 308102.3660 -1859.7157 -1837.4940 ENERGY: 7910 9168.6083 7557.4504 2134.7213 213.0492 -104224.2673 7417.9739 0.0000 0.0000 24541.2193 -53191.2449 293.4327 -52976.1177 -52980.5580 293.6356 -1718.4397 -2013.2250 308102.3660 -1987.4742 -1973.8566 ENERGY: 7920 9217.0102 7789.2108 2147.1844 228.3123 -104403.7984 7375.9442 0.0000 0.0000 24488.1560 -53157.9806 292.7983 -52945.2132 -52940.7178 293.4498 -1749.0131 -2051.9379 308102.3660 -2111.5595 -2109.5747 ENERGY: 7930 9207.2528 7553.9189 2127.3188 199.0317 -104192.2827 7380.6770 0.0000 0.0000 24568.1128 -53155.9708 293.7543 -52942.1181 -52941.4478 293.2524 -1492.9867 -1743.4523 308102.3660 -1832.7008 -1830.9823 ENERGY: 7940 9153.4366 7754.4124 2123.0207 208.4799 -104365.1145 7364.5470 0.0000 0.0000 24619.4941 -53141.7237 294.3686 -52927.5741 -52927.2285 294.5282 -1862.8319 -2166.2682 308102.3660 -1960.5249 -1976.8100 ENERGY: 7950 9150.4579 7544.7758 2128.3441 223.2639 -104055.7353 7317.6646 0.0000 0.0000 24527.2809 -53163.9482 293.2661 -52950.5189 -52947.1591 293.0228 -1729.4236 -1993.5176 308102.3660 -2110.8234 -2118.8546 ENERGY: 7960 9214.2557 7681.0172 2120.6875 222.6689 -104289.9963 7313.3034 0.0000 0.0000 24545.7485 -53192.3150 293.4869 -52976.0949 -52982.7346 293.0854 -1481.4113 -1790.0410 308102.3660 -1868.4090 -1873.1923 ENERGY: 7970 9199.6862 7556.5080 2103.7212 215.7078 -103997.0828 7247.5721 0.0000 0.0000 24462.3619 -53211.5257 292.4899 -52995.9315 -52999.8227 292.9554 -1709.9513 -1965.7576 308102.3660 -1830.2092 -1812.4155 ENERGY: 7980 9188.6980 7593.1411 2091.4732 222.5586 -104072.2037 7157.0797 0.0000 0.0000 24596.1556 -53223.0976 294.0896 -53008.2022 -53009.5418 293.0943 -2128.4483 -2354.3094 308102.3660 -2248.1920 -2248.9170 ENERGY: 7990 9201.8601 7521.8452 2079.5813 216.9485 -103875.6243 7046.2955 0.0000 0.0000 24532.8582 -53276.2355 293.3328 -53059.9220 -53066.3120 293.4307 -2081.2148 -2220.3331 308102.3660 -2278.0917 -2263.2813 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000 9235.1799 7671.7467 2075.7229 218.5919 -104023.8551 7051.4768 0.0000 0.0000 24525.6637 -53245.4732 293.2467 -53030.2935 -53033.1041 292.9749 -2273.3200 -2327.5675 308102.3660 -2322.2853 -2332.3304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES ENERGY: 8010 9261.1957 7643.4455 2098.5368 220.2168 -103956.1403 7090.8304 0.0000 0.0000 24448.6085 -53193.3068 292.3254 -52978.4040 -52980.8689 292.6555 -2130.1361 -2161.7356 308102.3660 -2218.8096 -2224.6152 ENERGY: 8020 9223.6361 7636.1306 2115.8663 224.6384 -103939.6178 7136.7477 0.0000 0.0000 24401.7179 -53200.8808 291.7647 -52988.3949 -52980.7330 292.2958 -2247.8578 -2235.9775 308102.3660 -2220.0801 -2240.4316 ENERGY: 8030 9222.4707 7746.4496 2097.7288 208.7516 -104094.0748 7171.3735 0.0000 0.0000 24414.7325 -53232.5682 291.9204 -53016.5277 -53023.0964 291.7869 -2097.8356 -2143.5084 308102.3660 -2153.2865 -2154.9774 ENERGY: 8040 9238.0942 7660.0609 2099.6508 216.0699 -104121.1523 7257.3757 0.0000 0.0000 24447.4270 -53202.4739 292.3113 -52989.4049 -52985.5521 293.0796 -2131.6110 -2162.8187 308102.3660 -2204.8384 -2205.0979 ENERGY: 8050 9184.0622 7767.3461 2114.1516 237.1572 -104221.6647 7287.5769 0.0000 0.0000 24434.9045 -53196.4663 292.1616 -52981.3665 -52985.9134 292.7002 -1919.0596 -1967.1801 308102.3660 -2055.7813 -2030.6385 ENERGY: 8060 9258.6013 7592.1948 2091.5242 201.2765 -104216.6405 7331.8974 0.0000 0.0000 24543.7321 -53197.4141 293.4628 -52985.3687 -52977.6158 292.6005 -2116.8162 -2124.5571 308102.3660 -2062.8523 -2049.4618 ENERGY: 8070 9232.9747 7810.1893 2090.3053 212.4320 -104403.5668 7397.3399 0.0000 0.0000 24473.6731 -53186.6526 292.6251 -52971.8426 -52974.7090 293.2411 -2200.8608 -2179.2713 308102.3660 -2188.3688 -2165.4874 ENERGY: 8080 9248.8642 7543.7517 2082.5296 213.2017 -104179.1982 7396.8536 0.0000 0.0000 24516.9911 -53177.0062 293.1430 -52961.2246 -52967.7379 293.4052 -2085.6693 -1956.0825 308102.3660 -2078.7529 -2079.9392 ENERGY: 8090 9257.9337 7749.8529 2093.4518 227.8049 -104460.1310 7322.8331 0.0000 0.0000 24642.8787 -53165.3758 294.6482 -52950.1734 -52955.1642 294.2281 -2048.8866 -1876.3985 308102.3660 -1871.5201 -1879.6295 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8100 9211.9173 7524.9437 2077.9109 216.9906 -104100.8666 7288.6253 0.0000 0.0000 24639.1193 -53141.3596 294.6033 -52924.6379 -52935.0106 294.8310 -2146.5182 -1987.3713 308102.3660 -1945.4068 -1954.9523 ENERGY: 8110 9222.2819 7663.0656 2077.2476 202.6148 -104225.1506 7266.5754 0.0000 0.0000 24572.3108 -53221.0545 293.8045 -53006.7619 -53006.1438 294.2209 -2330.3492 -2173.9457 308102.3660 -2098.2711 -2104.1081 ENERGY: 8120 9274.7461 7501.7460 2098.6550 239.3682 -104034.1122 7266.4255 0.0000 0.0000 24472.5265 -53180.6450 292.6114 -52963.9146 -52973.1452 293.1485 -2233.4484 -2074.6795 308102.3660 -2179.9744 -2172.0164 ENERGY: 8130 9313.8876 7821.8342 2081.3911 212.6288 -104158.4210 7207.2785 0.0000 0.0000 24372.1247 -53149.2761 291.4109 -52932.8275 -52940.9314 292.9767 -1963.8082 -1819.2736 308102.3660 -1898.4338 -1888.8785 ENERGY: 8140 9281.0657 7564.9792 2078.2459 196.7085 -103912.1341 7163.0994 0.0000 0.0000 24520.2398 -53107.7957 293.1819 -52894.5035 -52890.4773 293.1679 -2190.9270 -2063.1382 308102.3660 -1965.0261 -1943.6364 ENERGY: 8150 9300.5605 7643.6788 2069.9388 200.1015 -104038.9468 7171.4248 0.0000 0.0000 24564.1700 -53089.0724 293.7071 -52874.0121 -52876.0103 294.1931 -2443.2264 -2351.2173 308102.3660 -2246.5399 -2244.6908 ENERGY: 8160 9260.8619 7505.0962 2076.8970 229.7826 -103925.2589 7176.3903 0.0000 0.0000 24587.3508 -53088.8802 293.9843 -52876.0064 -52869.1092 293.0967 -2234.8584 -2109.2986 308102.3660 -2277.5861 -2277.1984 ENERGY: 8170 9318.5982 7533.5491 2085.9032 217.4454 -104110.8993 7205.4327 0.0000 0.0000 24590.1962 -53159.7746 294.0183 -52943.7267 -52947.2901 293.3119 -2117.4132 -2026.9317 308102.3660 -1986.8929 -2010.3252 ENERGY: 8180 9336.5080 7599.2640 2080.3563 206.8905 -104154.6423 7246.6055 0.0000 0.0000 24503.5910 -53181.4271 292.9828 -52964.5945 -52970.7578 293.2439 -2186.8508 -2160.6532 308102.3660 -2129.2394 -2136.0246 ENERGY: 8190 9292.7206 7621.8193 2089.8469 218.4437 -104259.4395 7284.1773 0.0000 0.0000 24546.9071 -53205.5246 293.5007 -52990.1745 -52991.1002 293.4381 -1850.3755 -1882.4596 308102.3660 -2008.8010 -2015.0682 LDB: LOAD: AVG 1.94162 MAX 2.1999 MSGS: TOTAL 336 MAXC 7 MAXP 7 None LDB: LOAD: AVG 1.94162 MAX 1.98021 MSGS: TOTAL 336 MAXC 7 MAXP 7 Refine ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8200 9254.2127 7589.8317 2079.3388 214.8661 -104177.3160 7311.0648 0.0000 0.0000 24523.9365 -53204.0654 293.2261 -52988.9862 -52989.1213 292.8083 -1913.3770 -1960.6584 308102.3660 -1893.5697 -1873.1250 ENERGY: 8210 9299.5340 7587.4967 2066.9629 208.1375 -104321.9140 7257.0195 0.0000 0.0000 24682.8264 -53219.9370 295.1259 -53006.4667 -52999.6692 293.6839 -2339.6271 -2314.0735 308102.3660 -2203.6690 -2180.2855 ENERGY: 8220 9278.8168 7672.8226 2090.7744 221.3116 -104286.8145 7199.9486 0.0000 0.0000 24588.3421 -53234.7985 293.9962 -53018.5361 -53021.2105 294.5157 -2293.9946 -2185.9783 308102.3660 -2276.8135 -2251.6704 ENERGY: 8230 9299.3465 7611.9391 2105.9356 196.8772 -104256.8924 7241.9489 0.0000 0.0000 24541.0663 -53259.7788 293.4309 -53043.9820 -53044.6547 293.7988 -2337.5137 -2136.9211 308102.3660 -2132.4075 -2128.0256 ENERGY: 8240 9239.1837 7688.6230 2117.8677 200.6585 -104293.8302 7268.1871 0.0000 0.0000 24501.3336 -53277.9765 292.9558 -53066.2946 -53052.0877 293.5647 -2319.7680 -2131.2361 308102.3660 -2163.3040 -2165.4395 ENERGY: 8250 9199.9238 7532.5966 2094.2379 204.7192 -104266.1332 7306.0933 0.0000 0.0000 24628.0895 -53300.4730 294.4714 -53090.0550 -53070.7328 293.7274 -2099.2825 -1919.8910 308102.3660 -2005.6076 -2018.2403 ENERGY: 8260 9152.4515 7575.7854 2116.6781 207.8497 -104226.0784 7343.6789 0.0000 0.0000 24465.4445 -53364.1904 292.5267 -53154.5425 -53132.8099 292.4534 -1879.4019 -1769.1522 308102.3660 -1832.4912 -1844.9566 ENERGY: 8270 9192.3035 7497.5102 2129.4322 204.4715 -104207.6814 7403.7240 0.0000 0.0000 24386.4404 -53393.7996 291.5821 -53180.0011 -53174.8326 291.2994 -2014.9433 -1944.7279 308102.3660 -1828.8885 -1838.7627 ENERGY: 8280 9250.0342 7514.0916 2100.3210 208.3711 -104256.4060 7444.7511 0.0000 0.0000 24402.4866 -53336.3503 291.7739 -53126.3507 -53107.9404 291.2081 -1736.1394 -1724.1882 308102.3660 -1876.5267 -1873.4461 ENERGY: 8290 9190.3178 7521.6198 2092.7041 213.1248 -104301.9824 7397.5844 0.0000 0.0000 24583.0549 -53303.5767 293.9329 -53088.8294 -53089.6269 292.4764 -1624.8028 -1644.7892 308102.3660 -1624.8060 -1612.3779 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8300 9233.8137 7534.0375 2082.9128 213.8968 -104332.4499 7373.6183 0.0000 0.0000 24567.4967 -53326.6740 293.7469 -53114.0943 -53105.6182 293.2577 -1973.0041 -1980.4974 308102.3660 -1851.5313 -1842.0742 ENERGY: 8310 9201.5493 7566.3297 2099.9241 212.1829 -104225.3745 7397.6995 0.0000 0.0000 24448.9023 -53298.7867 292.3289 -53083.9197 -53083.5541 292.1706 -1844.7848 -1825.4157 308102.3660 -1921.5083 -1914.1937 ENERGY: 8320 9239.5933 7590.5938 2088.8706 206.6230 -104283.5378 7380.0647 0.0000 0.0000 24460.5694 -53317.2231 292.4684 -53105.2843 -53091.6565 291.6051 -1767.1133 -1704.1239 308102.3660 -1730.5031 -1749.1847 ENERGY: 8330 9242.2939 7642.6368 2106.0051 221.4598 -104410.3794 7341.2800 0.0000 0.0000 24573.8118 -53282.8920 293.8224 -53068.4248 -53065.6911 292.7872 -1968.1127 -1923.9980 308102.3660 -1797.4650 -1815.4167 ENERGY: 8340 9264.3467 7469.6953 2108.4923 215.4984 -104199.2922 7315.9397 0.0000 0.0000 24521.0304 -53304.2893 293.1913 -53089.5071 -53087.4172 292.8053 -1965.0462 -1942.6844 308102.3660 -1949.6989 -1977.3967 ENERGY: 8350 9279.0949 7833.6320 2109.4312 206.7233 -104314.6895 7277.1696 0.0000 0.0000 24352.3296 -53256.3089 291.1742 -53038.7413 -53047.7805 291.5375 -1854.6583 -1945.9067 308102.3660 -1942.9687 -1954.4791 ENERGY: 8360 9266.9150 7549.2833 2108.2122 204.4963 -104183.8945 7314.6594 0.0000 0.0000 24482.0713 -53258.2570 292.7255 -53042.2387 -53044.6167 292.3260 -1638.5977 -1808.6040 308102.3660 -1862.6460 -1861.1923 ENERGY: 8370 9206.5186 7721.7066 2094.7008 223.3119 -104257.9197 7319.1591 0.0000 0.0000 24411.3825 -53281.1403 291.8803 -53066.6774 -53061.6384 292.3103 -1733.3978 -2016.4959 308102.3660 -1920.6774 -1902.8126 ENERGY: 8380 9239.8828 7540.3555 2094.7684 202.4980 -104169.3277 7280.5950 0.0000 0.0000 24513.2491 -53297.9792 293.0983 -53083.9504 -53077.5764 292.5713 -1771.8084 -2017.7919 308102.3660 -2051.5074 -2025.2227 ENERGY: 8390 9283.4133 7722.8552 2111.5292 216.4414 -104380.8867 7214.5033 0.0000 0.0000 24524.9141 -53307.2304 293.2378 -53089.9197 -53097.7702 292.7818 -1958.6109 -2128.9348 308102.3660 -2115.2043 -2097.8597 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8400 9239.1698 7608.3278 2115.1869 213.9434 -104290.4088 7214.3838 0.0000 0.0000 24652.8847 -53246.5124 294.7679 -53030.4898 -53034.7667 294.8266 -1837.8095 -1928.8278 308102.3660 -2019.1183 -2026.2290 ENERGY: 8410 9192.2218 7717.9985 2139.8549 216.9827 -104232.5930 7272.7904 0.0000 0.0000 24379.4200 -53313.3246 291.4981 -53097.2312 -53100.7357 292.9159 -1833.1597 -1931.9973 308102.3660 -1895.4953 -1920.9814 ENERGY: 8420 9186.7419 7697.5428 2112.6421 203.4232 -104087.7052 7277.3040 0.0000 0.0000 24337.9430 -53272.1081 291.0022 -53055.7849 -53061.3734 291.7933 -1835.2727 -2014.4366 308102.3660 -1947.2199 -1969.4518 ENERGY: 8430 9228.7516 7604.1166 2130.1881 225.5512 -104150.5737 7271.1839 0.0000 0.0000 24429.8599 -53260.9224 292.1012 -53047.0659 -53042.2060 291.9888 -1712.0718 -1986.2587 308102.3660 -2022.5324 -2036.2580 ENERGY: 8440 9243.6893 7567.2313 2125.8635 214.0738 -104230.5725 7304.3995 0.0000 0.0000 24585.8484 -53189.4668 293.9663 -52974.5157 -52975.3436 293.0961 -1471.1281 -1796.9141 308102.3660 -1882.7797 -1874.7965 ENERGY: 8450 9306.6005 7588.6254 2120.0664 197.0332 -104248.5495 7315.7894 0.0000 0.0000 24538.6207 -53181.8138 293.4017 -52966.8526 -52967.9771 293.4035 -1599.9352 -1968.1754 308102.3660 -1846.1857 -1846.0122 ENERGY: 8460 9311.1616 7655.7647 2127.1137 193.3263 -104315.6389 7303.5412 0.0000 0.0000 24515.8689 -53208.8625 293.1296 -52990.0728 -53004.9514 293.9979 -1890.6758 -2279.6258 308102.3660 -2171.0099 -2151.8354 ENERGY: 8470 9218.0390 7595.5175 2137.2934 239.5830 -104245.6045 7395.6712 0.0000 0.0000 24469.3368 -53190.1637 292.5733 -52976.2170 -52972.2843 293.1091 -1538.1669 -1875.1188 308102.3660 -2160.5952 -2148.0261 ENERGY: 8480 9217.1304 7704.5835 2127.1471 229.2029 -104475.8613 7448.2284 0.0000 0.0000 24541.9424 -53207.6266 293.4414 -52990.9678 -52997.5836 293.2813 -1351.7350 -1571.7929 308102.3660 -1660.1853 -1645.5789 ENERGY: 8490 9230.6361 7579.5545 2141.6790 209.4727 -104294.6825 7427.6602 0.0000 0.0000 24531.5815 -53174.0986 293.3175 -52958.5116 -52961.0979 294.0570 -1870.7385 -1968.8558 308102.3660 -1779.8040 -1797.0742 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8500 9261.6378 7635.8662 2135.4117 211.2357 -104336.4964 7441.2563 0.0000 0.0000 24494.1486 -53156.9401 292.8699 -52937.0444 -52955.7318 293.6033 -1869.1911 -1927.0383 308102.3660 -1965.8812 -1987.1449 ENERGY: 8510 9247.2130 7527.2450 2107.6609 221.1358 -104160.1423 7426.3418 0.0000 0.0000 24518.8606 -53111.6854 293.1654 -52901.2831 -52883.3027 293.1515 -1700.0856 -1759.2952 308102.3660 -1802.2309 -1830.2389 ENERGY: 8520 9192.9535 7633.3502 2114.7401 214.3046 -104302.9878 7404.0151 0.0000 0.0000 24622.0291 -53121.5953 294.3990 -52906.6005 -52906.2671 294.5035 -1439.7208 -1645.4289 308102.3660 -1687.7347 -1688.2618 ENERGY: 8530 9252.5307 7646.7342 2116.8702 212.4783 -104294.7962 7383.2257 0.0000 0.0000 24594.2038 -53088.7533 294.0663 -52872.9199 -52874.2752 293.8970 -1661.8209 -1932.5992 308102.3660 -1776.7232 -1768.9209 ENERGY: 8540 9306.9072 7599.9722 2154.1156 215.2490 -104304.8441 7370.4664 0.0000 0.0000 24557.5072 -53100.6264 293.6275 -52880.6849 -52897.4524 294.7407 -1813.7111 -2150.9988 308102.3660 -2087.4971 -2067.2497 ENERGY: 8550 9278.1822 7513.0998 2119.7284 206.2219 -104262.8714 7386.4366 0.0000 0.0000 24665.3926 -53093.8099 294.9174 -52875.3739 -52885.2207 294.3182 -1852.1956 -2146.1108 308102.3660 -2172.2851 -2156.8917 ENERGY: 8560 9250.6021 7697.6670 2119.6538 212.1590 -104330.4872 7363.1092 0.0000 0.0000 24579.5496 -53107.7465 293.8910 -52890.9961 -52894.5749 294.3412 -1669.1876 -1925.7922 308102.3660 -2079.9418 -2073.1341 ENERGY: 8570 9247.6685 7647.7997 2092.8718 214.5585 -104275.0223 7394.2750 0.0000 0.0000 24618.2570 -53059.5918 294.3538 -52843.2934 -52846.5574 294.5000 -1644.0150 -1767.5315 308102.3660 -1790.1386 -1778.2573 ENERGY: 8580 9277.3522 7597.4371 2095.1187 215.0608 -104237.4704 7413.7377 0.0000 0.0000 24579.3146 -53059.4493 293.8882 -52844.0149 -52844.1536 294.4158 -2207.4259 -2241.4699 308102.3660 -2004.8162 -2026.0551 ENERGY: 8590 9351.8659 7598.5871 2123.3753 199.9731 -104327.6399 7361.1854 0.0000 0.0000 24625.9914 -53066.6616 294.4463 -52851.1451 -52851.8028 294.7291 -2278.0477 -2228.6021 308102.3660 -2275.2603 -2286.3572 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8600 9251.8673 7641.0475 2113.1122 219.0317 -104100.4022 7298.8295 0.0000 0.0000 24521.7313 -53054.7827 293.1997 -52840.0797 -52837.5137 294.5039 -1815.3397 -1818.8004 308102.3660 -1961.8680 -1996.9423 ENERGY: 8610 9258.1055 7594.5114 2089.3197 228.6227 -104097.4864 7289.5760 0.0000 0.0000 24572.7396 -53064.6115 293.8096 -52849.8654 -52846.1401 292.9902 -1880.8974 -2016.8705 308102.3660 -1836.1226 -1846.0686 ENERGY: 8620 9244.2474 7605.2055 2127.6417 209.8520 -104107.7372 7227.0603 0.0000 0.0000 24594.8547 -53098.8756 294.0740 -52884.6341 -52879.0671 294.2267 -1941.7874 -2220.5110 308102.3660 -2227.5086 -2224.9331 ENERGY: 8630 9207.9074 7660.7734 2138.0418 212.1858 -103957.5914 7201.1527 0.0000 0.0000 24412.2080 -53125.3223 291.8902 -52908.2272 -52912.8832 293.6516 -1398.8113 -1763.2922 308102.3660 -2005.9326 -1978.1731 ENERGY: 8640 9244.3250 7646.5273 2139.6751 204.6845 -103915.3092 7212.9560 0.0000 0.0000 24431.7884 -53035.3529 292.1243 -52820.5293 -52818.5954 292.6298 -1522.4138 -1839.1471 308102.3660 -1791.1856 -1771.5982 ENERGY: 8650 9281.0789 7629.4814 2144.4436 215.7919 -103957.3251 7180.5432 0.0000 0.0000 24419.0838 -53086.9024 291.9724 -52870.3178 -52874.1827 293.5728 -2055.7907 -2266.4539 308102.3660 -2125.2518 -2105.1437 ENERGY: 8660 9253.6988 7605.2171 2134.7235 219.1766 -103923.6788 7166.2481 0.0000 0.0000 24466.5979 -53078.0169 292.5405 -52859.8354 -52869.9573 293.8280 -1926.3923 -1992.4630 308102.3660 -2166.2003 -2159.7622 ENERGY: 8670 9269.5455 7674.6888 2099.8878 222.3406 -103919.1842 7113.4851 0.0000 0.0000 24508.1867 -53031.0497 293.0378 -52813.6266 -52821.0305 293.5630 -2009.2688 -2010.6846 308102.3660 -1986.1047 -1999.2711 ENERGY: 8680 9217.5016 7514.7436 2123.1378 214.3073 -103748.3999 7072.2768 0.0000 0.0000 24622.5418 -52983.8910 294.4051 -52771.4510 -52760.6533 294.3396 -2076.2148 -2090.9084 308102.3660 -2066.5518 -2078.3823 ENERGY: 8690 9173.8673 7683.7956 2136.8591 191.8696 -103935.3078 7045.9282 0.0000 0.0000 24691.4806 -53011.5074 295.2294 -52793.2516 -52804.5405 294.8715 -2029.5421 -2160.3399 308102.3660 -2117.9355 -2148.6945 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8700 9206.6399 7470.8487 2143.6705 218.4271 -103787.2766 7045.2278 0.0000 0.0000 24701.8641 -53000.5985 295.3535 -52783.3380 -52790.9652 294.6836 -1948.8288 -2223.8638 308102.3660 -2163.7631 -2175.0383 ENERGY: 8710 9167.4046 7689.4862 2105.4984 199.7575 -103919.3707 6976.3811 0.0000 0.0000 24766.1312 -53014.7116 296.1219 -52797.6544 -52803.8119 295.2342 -2096.2518 -2540.4111 308102.3660 -2440.8027 -2439.5584 ENERGY: 8720 9202.9598 7528.7122 2116.9425 212.5762 -103593.1755 6911.9020 0.0000 0.0000 24612.5612 -53007.5217 294.2857 -52794.5145 -52784.9649 294.8359 -1913.0382 -2343.2206 308102.3660 -2481.6685 -2459.3732 ENERGY: 8730 9176.2023 7685.6696 2123.8363 205.9980 -103899.4116 6919.7932 0.0000 0.0000 24696.9183 -53090.9940 295.2944 -52872.4132 -52882.0588 294.6011 -1976.2620 -2327.9956 308102.3660 -2346.8419 -2335.2402 ENERGY: 8740 9220.2957 7518.8334 2120.8371 208.7716 -103947.3513 6984.8538 0.0000 0.0000 24838.9230 -53054.8368 296.9923 -52838.8405 -52839.6246 296.1814 -2210.1433 -2368.9393 308102.3660 -2390.7949 -2381.2200 ENERGY: 8750 9203.2323 7671.6499 2116.6920 203.6253 -104057.4852 7067.2589 0.0000 0.0000 24741.3653 -53053.6616 295.8258 -52839.4636 -52833.5952 295.9118 -2175.8058 -2229.5950 308102.3660 -2342.3600 -2341.9468 ENERGY: 8760 9238.6593 7566.6825 2135.1691 203.5148 -103924.0014 7157.0486 0.0000 0.0000 24526.5534 -53096.3736 293.2574 -52878.1826 -52886.4188 293.8944 -1873.0243 -1884.1691 308102.3660 -2018.6937 -2023.2615 ENERGY: 8770 9215.0990 7783.2332 2148.8157 205.8098 -104345.4728 7250.2358 0.0000 0.0000 24667.1875 -53075.0918 294.9389 -52860.1164 -52857.2741 294.5592 -1951.6178 -1983.4355 308102.3660 -1948.3464 -1952.3563 ENERGY: 8780 9228.6134 7500.3926 2159.3978 201.5491 -104147.0618 7356.4050 0.0000 0.0000 24705.3608 -52995.3431 295.3953 -52781.3029 -52776.5328 296.0991 -1676.2158 -1771.4182 308102.3660 -1877.0622 -1880.5645 ENERGY: 8790 9201.2641 7736.7031 2155.3661 211.1268 -104305.5169 7386.9301 0.0000 0.0000 24604.5915 -53009.5352 294.1905 -52790.4076 -52804.7571 294.7835 -1597.8693 -1730.2474 308102.3660 -1744.5518 -1749.2018 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8800 9272.2530 7672.9343 2134.7351 222.8732 -104338.6942 7368.2455 0.0000 0.0000 24717.0434 -52950.6097 295.5350 -52736.3994 -52732.4599 295.5032 -1615.2644 -1791.2407 308102.3660 -1781.2094 -1766.9827 ENERGY: 8810 9295.0885 7609.5404 2140.2834 225.3316 -104329.3524 7370.6705 0.0000 0.0000 24736.3649 -52952.0731 295.7660 -52733.4681 -52745.0667 296.3948 -1830.2004 -1962.8860 308102.3660 -1883.2338 -1882.3966 ENERGY: 8820 9260.8606 7608.7720 2133.0175 206.3304 -104352.5196 7397.9038 0.0000 0.0000 24808.3133 -52937.3219 296.6263 -52724.1827 -52714.6033 296.1885 -1992.2734 -2071.0648 308102.3660 -2078.2379 -2070.5333 ENERGY: 8830 9273.8517 7708.7196 2129.4521 206.7637 -104453.1653 7396.6346 0.0000 0.0000 24774.9447 -52962.7989 296.2273 -52747.6681 -52744.3036 295.9922 -1703.4204 -1732.9170 308102.3660 -1917.9071 -1926.9206 ENERGY: 8840 9248.8175 7719.0439 2127.5327 214.8933 -104256.4429 7381.7837 0.0000 0.0000 24625.0456 -52939.3262 294.4350 -52720.9081 -52729.9668 295.5095 -1637.4776 -1690.1724 308102.3660 -1645.7525 -1645.3272 ENERGY: 8850 9225.6457 7700.4872 2158.2948 217.3305 -104493.0544 7414.1669 0.0000 0.0000 24931.4425 -52845.6868 298.0985 -52634.4484 -52617.0657 295.9181 -1985.9832 -2089.6988 308102.3660 -1918.8286 -1935.3476 ENERGY: 8860 9227.3972 7643.2094 2145.0260 205.9789 -104425.7418 7465.3516 0.0000 0.0000 24904.0227 -52834.7560 297.7707 -52621.7630 -52611.3459 297.5750 -1772.0152 -1941.6453 308102.3660 -2053.3151 -2056.6698 ENERGY: 8870 9238.4079 7591.9103 2152.8998 214.5755 -104346.3753 7447.9411 0.0000 0.0000 24844.8124 -52855.8284 297.0627 -52639.4373 -52641.1028 296.6670 -1657.9813 -1902.6802 308102.3660 -1867.3974 -1888.0789 ENERGY: 8880 9209.7398 7705.9488 2156.4838 215.8832 -104407.0300 7432.6889 0.0000 0.0000 24758.1106 -52928.1750 296.0260 -52713.2201 -52707.6180 296.0729 -1756.2759 -2065.5162 308102.3660 -2013.3279 -2018.1962 ENERGY: 8890 9222.6371 7602.2463 2140.7623 211.4282 -104271.3420 7382.4154 0.0000 0.0000 24802.5812 -52909.2714 296.5578 -52692.1045 -52695.3497 295.2713 -1645.8085 -1944.1270 308102.3660 -1995.2724 -1995.7577 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8900 9218.3992 7657.5274 2138.3118 217.7429 -104250.3463 7330.9636 0.0000 0.0000 24768.4783 -52918.9231 296.1500 -52701.2682 -52705.9583 296.0174 -1697.1493 -1935.8293 308102.3660 -1969.7731 -1959.6893 ENERGY: 8910 9293.9652 7564.7301 2129.6465 219.4755 -104182.8388 7269.4166 0.0000 0.0000 24811.0038 -52894.6011 296.6585 -52679.8966 -52674.1768 295.7804 -2016.8723 -2140.0883 308102.3660 -2017.5295 -2003.5944 ENERGY: 8920 9261.0691 7743.6689 2140.9775 216.1979 -104347.8518 7328.6267 0.0000 0.0000 24786.9074 -52870.4043 296.3704 -52655.7044 -52650.2904 296.1794 -2167.2095 -2215.0889 308102.3660 -2269.6544 -2275.6001 ENERGY: 8930 9309.9293 7698.5332 2121.6054 202.4117 -104245.3145 7375.1157 0.0000 0.0000 24672.0642 -52865.6550 294.9972 -52648.4953 -52652.6255 296.2715 -1787.3254 -1789.5109 308102.3660 -1941.5986 -1936.0956 ENERGY: 8940 9211.2569 7707.6637 2134.1611 214.4121 -104127.7194 7335.8093 0.0000 0.0000 24692.3502 -52832.0662 295.2398 -52616.5876 -52613.7632 295.1419 -2003.8038 -2048.6263 308102.3660 -1885.5485 -1903.3757 ENERGY: 8950 9240.0356 7751.6275 2126.9910 217.8937 -104091.0745 7286.2865 0.0000 0.0000 24611.4009 -52856.8394 294.2719 -52639.8365 -52642.8903 294.7851 -1954.1041 -2077.4115 308102.3660 -2101.9749 -2103.7819 ENERGY: 8960 9287.2342 7675.3923 2124.1418 221.2969 -104254.3913 7330.2267 0.0000 0.0000 24741.4767 -52874.6227 295.8272 -52656.0752 -52664.4374 296.7211 -1654.7374 -1808.9050 308102.3660 -1926.8299 -1924.7376 ENERGY: 8970 9234.1778 7702.4159 2123.7767 212.6026 -104281.1202 7462.8235 0.0000 0.0000 24675.1789 -52870.1449 295.0344 -52654.8542 -52650.4082 295.5218 -1452.9997 -1652.9141 308102.3660 -1695.4246 -1686.4390 ENERGY: 8980 9225.2160 7631.5234 2120.5765 210.5446 -104240.5074 7450.9606 0.0000 0.0000 24747.3278 -52854.3584 295.8971 -52637.2215 -52640.4039 295.6435 -1834.4530 -1972.2116 308102.3660 -1850.7613 -1831.0361 ENERGY: 8990 9286.9594 7668.7442 2124.1684 224.1029 -104231.7262 7416.1536 0.0000 0.0000 24699.5581 -52812.0396 295.3259 -52596.7260 -52594.8473 295.5630 -1938.9862 -2031.9238 308102.3660 -2075.8141 -2058.8187 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9000 9204.4830 7623.3683 2118.7080 204.1413 -104111.9383 7404.8133 0.0000 0.0000 24699.2177 -52857.2067 295.3219 -52640.8080 -52642.8849 294.7484 -1770.9923 -1784.1255 308102.3660 -1903.3952 -1898.6600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES ENERGY: 9010 9185.1882 7684.7575 2116.9392 222.3418 -104154.7774 7323.9766 0.0000 0.0000 24762.1677 -52859.4064 296.0746 -52643.0827 -52645.1849 295.9591 -1749.6725 -1787.6757 308102.3660 -1763.5348 -1770.4653 ENERGY: 9020 9124.1991 7579.4680 2124.4858 214.6610 -103836.9929 7285.2605 0.0000 0.0000 24642.5144 -52866.4042 294.6439 -52652.0586 -52646.2657 294.2900 -1735.3831 -1804.0849 308102.3660 -1790.0504 -1809.3393 ENERGY: 9030 9142.6900 7731.5696 2133.4916 226.8008 -104214.1760 7338.4563 0.0000 0.0000 24755.9514 -52885.2163 296.0002 -52668.3858 -52672.3627 294.3966 -1466.4963 -1617.5603 308102.3660 -1705.9605 -1715.2759 ENERGY: 9040 9193.9371 7600.1019 2133.0141 205.0363 -104151.8618 7377.8528 0.0000 0.0000 24796.5179 -52845.4017 296.4853 -52630.5815 -52627.4648 295.7738 -1676.3263 -1841.9496 308102.3660 -1669.2483 -1678.1503 ENERGY: 9050 9266.7128 7683.1614 2128.0626 220.3436 -104006.6685 7325.7517 0.0000 0.0000 24520.2785 -52862.3579 293.1823 -52647.7392 -52642.2397 294.2116 -1686.3034 -1945.7963 308102.3660 -1998.5995 -1989.8427 ENERGY: 9060 9186.2792 7681.7444 2115.6070 196.0189 -104051.8631 7291.7665 0.0000 0.0000 24680.7238 -52899.7232 295.1007 -52684.6704 -52681.0462 294.1039 -1484.7441 -1746.7333 308102.3660 -1793.8829 -1783.6005 ENERGY: 9070 9161.2333 7740.4245 2134.1179 235.1471 -104156.4724 7284.5607 0.0000 0.0000 24709.5842 -52891.4047 295.4458 -52677.0117 -52671.4129 295.6080 -1797.3654 -2006.1800 308102.3660 -1943.2999 -1922.7955 ENERGY: 9080 9231.3989 7533.9823 2118.1582 230.0552 -104154.8490 7339.2503 0.0000 0.0000 24800.3081 -52901.6961 296.5306 -52684.8372 -52688.6161 295.3377 -1909.9510 -2014.8017 308102.3660 -2040.1032 -2029.6973 ENERGY: 9090 9222.2527 7704.9399 2132.8667 204.2745 -104310.2275 7390.8728 0.0000 0.0000 24766.9920 -52888.0289 296.1322 -52673.1446 -52669.3572 296.0161 -1802.5636 -1858.3531 308102.3660 -1959.8872 -1971.9358 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9100 9274.8147 7551.0689 2142.3873 208.9876 -104209.1775 7353.5755 0.0000 0.0000 24730.1266 -52948.2168 295.6914 -52732.0869 -52731.8163 295.8730 -1766.3791 -1822.9077 308102.3660 -1738.8415 -1764.8885 ENERGY: 9110 9241.4369 7688.2552 2153.7965 206.4673 -104437.8375 7353.8776 0.0000 0.0000 24858.3464 -52935.6576 297.2245 -52722.9401 -52710.8648 295.7591 -1878.0096 -2057.4159 308102.3660 -1950.9030 -1986.5658 ENERGY: 9120 9301.3677 7596.2402 2126.4881 215.4179 -104396.6863 7452.6652 0.0000 0.0000 24778.8362 -52925.6709 296.2739 -52704.3079 -52726.4959 297.5938 -1685.0323 -1930.0981 308102.3660 -1982.6829 -1977.2657 ENERGY: 9130 9242.2738 7651.0821 2112.2179 201.4159 -104453.4689 7528.1337 0.0000 0.0000 24786.6742 -52931.6711 296.3676 -52716.5783 -52714.1252 296.4311 -1443.2747 -1720.8106 308102.3660 -1829.4823 -1826.8974 ENERGY: 9140 9258.5842 7695.6302 2134.6505 206.0456 -104385.2807 7506.4829 0.0000 0.0000 24663.3781 -52920.5092 294.8934 -52704.0752 -52706.9294 295.6692 -1386.6117 -1627.7935 308102.3660 -1661.3442 -1647.5840 ENERGY: 9150 9261.5747 7672.2206 2148.9760 214.1931 -104352.3342 7454.4518 0.0000 0.0000 24696.6864 -52904.2316 295.2916 -52687.0388 -52694.8016 295.7478 -1657.3334 -1878.5423 308102.3660 -1758.9050 -1748.8081 ENERGY: 9160 9280.9251 7656.1380 2127.3808 191.1094 -104298.1149 7487.7011 0.0000 0.0000 24615.7853 -52939.0753 294.3243 -52722.6997 -52726.5105 295.1739 -1797.4248 -1951.4875 308102.3660 -1954.5069 -1947.3991 ENERGY: 9170 9218.8025 7638.4102 2141.2770 204.9979 -104335.5525 7459.4431 0.0000 0.0000 24719.4730 -52953.1488 295.5641 -52739.4945 -52731.9749 294.3714 -1657.6832 -1789.5477 308102.3660 -1868.2026 -1869.8712 ENERGY: 9180 9218.2779 7677.3262 2118.2425 185.2520 -104367.5242 7414.1533 0.0000 0.0000 24807.0632 -52947.2091 296.6114 -52735.2080 -52721.0206 295.8227 -1829.0847 -1912.8134 308102.3660 -1820.9089 -1818.9997 ENERGY: 9190 9214.5709 7640.3827 2126.1217 209.9347 -104244.5682 7440.0066 0.0000 0.0000 24677.4760 -52936.0758 295.0619 -52721.7114 -52716.1872 294.6181 -1991.5966 -2051.2951 308102.3660 -2019.1785 -2029.2345 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9200 9235.7512 7719.9207 2102.4792 203.3350 -104466.4068 7488.1203 0.0000 0.0000 24866.4866 -52850.3138 297.3219 -52637.5922 -52626.7790 296.2706 -1667.3651 -1764.3621 308102.3660 -1892.6556 -1889.5625 ENERGY: 9210 9232.1414 7617.8767 2115.0251 221.9594 -104189.2213 7490.4963 0.0000 0.0000 24716.2578 -52795.4647 295.5256 -52581.4233 -52575.6957 295.7676 -1765.2488 -1854.2239 308102.3660 -1765.7392 -1759.6657 ENERGY: 9220 9185.9620 7752.2272 2118.4834 210.4736 -104380.9330 7449.5234 0.0000 0.0000 24848.9643 -52815.2991 297.1124 -52600.7526 -52596.7369 295.6921 -2072.1724 -2139.5397 308102.3660 -2046.2662 -2039.9690 ENERGY: 9230 9265.6408 7581.3484 2111.1448 230.9884 -104280.2628 7464.1936 0.0000 0.0000 24850.0631 -52776.8837 297.1255 -52562.5591 -52557.9036 296.5941 -1759.8826 -1721.8185 308102.3660 -1983.0793 -1976.1065 ENERGY: 9240 9308.3154 7762.0266 2096.1507 230.8020 -104314.4709 7478.8655 0.0000 0.0000 24676.3026 -52762.0082 295.0479 -52543.1391 -52554.7916 295.5282 -1713.8220 -1664.7357 308102.3660 -1585.9792 -1608.2332 ENERGY: 9250 9340.2910 7620.1592 2102.5966 231.6836 -104201.9532 7438.4597 0.0000 0.0000 24764.8880 -52703.8750 296.1071 -52487.3748 -52490.8572 296.0294 -1913.0300 -1920.3062 308102.3660 -1838.6504 -1847.3789 ENERGY: 9260 9341.4279 7725.0204 2089.9329 210.7533 -104304.4541 7466.5582 0.0000 0.0000 24791.1241 -52679.6374 296.4208 -52463.2408 -52466.4005 297.8284 -1880.7589 -1931.2428 308102.3660 -1974.1573 -1969.4252 ENERGY: 9270 9322.7862 7699.9549 2149.3622 215.5195 -104210.4572 7415.6858 0.0000 0.0000 24681.9266 -52725.2219 295.1151 -52505.7395 -52518.5960 296.5110 -1740.6651 -1761.2967 308102.3660 -1853.0387 -1838.5666 ENERGY: 9280 9321.2813 7722.2213 2133.4743 213.7891 -104228.0654 7359.4012 0.0000 0.0000 24778.9066 -52698.9917 296.2747 -52480.9405 -52488.1197 296.3608 -2091.7399 -2076.7004 308102.3660 -1908.2262 -1916.6794 ENERGY: 9290 9274.4507 7706.5217 2190.1993 209.8253 -104171.9024 7317.3984 0.0000 0.0000 24718.4178 -52755.0891 295.5514 -52536.9051 -52544.0655 295.7644 -2075.8681 -2041.8519 308102.3660 -2102.9201 -2101.3627 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9300 9353.8011 7664.4787 2117.4215 201.0258 -104105.0256 7317.1626 0.0000 0.0000 24715.4202 -52735.7157 295.5156 -52516.0572 -52528.3689 296.4365 -1862.6561 -1836.5683 308102.3660 -1899.6624 -1893.4901 ENERGY: 9310 9301.7527 7722.9027 2146.0576 232.5454 -104073.7282 7305.4206 0.0000 0.0000 24620.0204 -52745.0288 294.3749 -52527.1996 -52531.6329 295.4767 -2067.9683 -2018.6464 308102.3660 -1927.5494 -1916.3208 ENERGY: 9320 9217.8904 7645.5045 2133.1670 237.3248 -103999.1600 7267.4463 0.0000 0.0000 24761.1574 -52736.6696 296.0625 -52522.4425 -52513.3677 295.2455 -2069.6375 -2012.3517 308102.3660 -2046.8502 -2048.3614 ENERGY: 9330 9238.8303 7691.7429 2124.9553 231.5644 -104041.0045 7261.5619 0.0000 0.0000 24767.0311 -52725.3187 296.1327 -52510.6714 -52503.1628 295.3690 -2057.1112 -2019.4477 308102.3660 -2004.9696 -2010.9462 ENERGY: 9340 9307.5389 7661.5479 2147.1407 227.0813 -104079.3357 7283.8931 0.0000 0.0000 24755.8192 -52696.3147 295.9986 -52481.5965 -52475.3138 295.5378 -2126.6487 -2085.6043 308102.3660 -2108.5118 -2111.2101 ENERGY: 9350 9262.2436 7685.3261 2139.5103 207.2413 -104077.5671 7284.5102 0.0000 0.0000 24798.9697 -52699.7659 296.5146 -52486.1184 -52476.1707 295.5587 -1860.1052 -1860.8012 308102.3660 -1960.8228 -1967.3493 ENERGY: 9360 9260.2248 7581.9768 2159.5906 229.2941 -104034.1766 7267.8112 0.0000 0.0000 24793.0777 -52742.2015 296.4441 -52523.4635 -52532.0289 295.8978 -1897.5056 -1911.9051 308102.3660 -1915.0308 -1903.8677 ENERGY: 9370 9264.8045 7700.1132 2139.7387 227.5834 -103998.1321 7252.0347 0.0000 0.0000 24692.0493 -52721.8082 295.2362 -52506.8064 -52500.3754 295.1217 -1967.5746 -1996.6374 308102.3660 -1923.7080 -1931.1423 ENERGY: 9380 9245.8508 7658.0471 2131.5125 213.5093 -104028.6179 7170.2367 0.0000 0.0000 24880.7512 -52728.7102 297.4924 -52516.0669 -52500.7509 295.8266 -2058.0581 -2067.3660 308102.3660 -2019.5556 -2016.9282 ENERGY: 9390 9244.2003 7693.7447 2132.0882 218.7361 -103991.2493 7091.9198 0.0000 0.0000 24901.4751 -52709.0851 297.7402 -52493.4006 -52489.6048 297.3555 -2331.2744 -2314.9468 308102.3660 -2190.7957 -2188.6970 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9400 9250.3526 7695.4551 2126.7079 210.8843 -104027.1523 7100.4549 0.0000 0.0000 24896.2213 -52747.0762 297.6774 -52531.0659 -52528.2149 296.6504 -2472.5233 -2387.0568 308102.3660 -2390.6465 -2394.2869 ENERGY: 9410 9262.2318 7757.3318 2112.8550 209.9714 -104107.0581 7155.2056 0.0000 0.0000 24848.4246 -52761.0378 297.1059 -52544.4294 -52543.8443 296.6936 -2325.4540 -2161.6662 308102.3660 -2261.5269 -2270.6565 ENERGY: 9420 9213.0900 7815.7139 2114.2152 208.5987 -104060.1558 7242.3980 0.0000 0.0000 24742.3188 -52723.8213 295.8372 -52508.0999 -52504.7792 296.9893 -2043.7054 -1886.7495 308102.3660 -1998.7974 -2003.2358 ENERGY: 9430 9250.0472 7738.1036 2120.5244 216.8438 -104042.5568 7275.2074 0.0000 0.0000 24707.2989 -52734.5316 295.4185 -52519.2083 -52513.1625 295.1972 -2168.1639 -2033.1725 308102.3660 -1920.4202 -1925.8357 ENERGY: 9440 9259.0036 7796.0900 2092.7433 200.1035 -104168.6002 7290.5771 0.0000 0.0000 24830.4102 -52699.6725 296.8905 -52486.3750 -52473.7927 296.1039 -2168.4788 -2143.7510 308102.3660 -2161.5295 -2161.7429 ENERGY: 9450 9288.0517 7676.7202 2106.7903 243.3581 -104088.3912 7328.5826 0.0000 0.0000 24791.0509 -52653.8373 296.4199 -52435.7193 -52442.7351 296.4753 -2017.5520 -2018.0605 308102.3660 -2106.6987 -2091.1069 ENERGY: 9460 9279.0166 7770.4030 2126.3934 218.3204 -104183.6216 7278.8749 0.0000 0.0000 24888.2501 -52622.3632 297.5821 -52406.8724 -52404.1676 296.8311 -1915.6325 -1952.8960 308102.3660 -1998.8797 -1991.8827 ENERGY: 9470 9319.0397 7610.0688 2142.6432 217.9453 -104064.9691 7294.2401 0.0000 0.0000 24947.0342 -52533.9977 298.2849 -52317.1679 -52320.2118 298.0658 -2183.7282 -2198.2807 308102.3660 -2071.4647 -2069.7429 ENERGY: 9480 9284.3174 7706.3100 2125.9654 227.2518 -104074.7857 7321.9420 0.0000 0.0000 24877.4184 -52531.5807 297.4526 -52315.7481 -52314.8847 297.4462 -1917.5007 -2002.0614 308102.3660 -2149.3254 -2139.0762 ENERGY: 9490 9262.4146 7640.1923 2125.3830 223.7372 -104004.4805 7373.6005 0.0000 0.0000 24825.6154 -52553.5374 296.8332 -52335.4337 -52342.4832 296.6753 -1707.5401 -1767.8217 308102.3660 -1822.4625 -1812.7990 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9500 9348.3710 7732.5646 2129.1354 246.7022 -104054.1046 7296.9799 0.0000 0.0000 24799.2753 -52501.0764 296.5182 -52282.6074 -52290.0796 296.3134 -1955.8019 -1937.2821 308102.3660 -1864.3081 -1851.6640 ENERGY: 9510 9378.5743 7712.5970 2112.4872 201.8085 -104019.2346 7214.9945 0.0000 0.0000 24898.1830 -52500.5901 297.7008 -52281.5420 -52290.7145 297.6919 -2192.7940 -2118.4813 308102.3660 -2034.9222 -2037.3042 ENERGY: 9520 9328.6279 7722.8769 2142.1406 227.9653 -103967.9057 7136.2921 0.0000 0.0000 24906.0546 -52503.9484 297.7950 -52286.2502 -52289.1211 298.5245 -2213.3881 -2137.2118 308102.3660 -2159.1681 -2160.0850 ENERGY: 9530 9263.4830 7679.5550 2133.4137 235.2892 -103963.3324 7177.2693 0.0000 0.0000 24916.9558 -52557.3663 297.9253 -52337.4246 -52347.6104 297.8587 -1974.8124 -1901.3729 308102.3660 -1989.0574 -2001.7961 ENERGY: 9540 9324.2150 7688.7186 2126.5715 225.9945 -104095.2739 7237.4439 0.0000 0.0000 24954.3155 -52538.0149 298.3720 -52322.6051 -52314.4950 297.3815 -1927.7901 -1843.9255 308102.3660 -1844.4471 -1855.4633 ENERGY: 9550 9329.8468 7695.1449 2133.8955 219.7594 -104106.7507 7283.4517 0.0000 0.0000 24870.4778 -52574.1745 297.3696 -52355.3645 -52360.1205 297.4536 -1874.0008 -1848.6631 308102.3660 -1811.3596 -1830.9128 ENERGY: 9560 9315.0514 7732.3619 2141.1853 217.7240 -104180.4336 7320.0178 0.0000 0.0000 24870.5709 -52583.5223 297.3707 -52365.6965 -52366.9939 297.7370 -1948.5448 -1965.3713 308102.3660 -1915.7515 -1916.2775 ENERGY: 9570 9269.7179 7757.1663 2135.6577 208.1909 -104048.3892 7201.1061 0.0000 0.0000 24897.8979 -52578.6524 297.6974 -52361.2939 -52361.1560 297.6158 -1755.8054 -1790.0190 308102.3660 -1904.3309 -1894.7026 ENERGY: 9580 9241.2728 7715.3591 2142.5353 204.8102 -103954.2615 7136.9555 0.0000 0.0000 24890.1086 -52623.2201 297.6043 -52403.7936 -52410.9376 296.9824 -1953.5073 -1915.5780 308102.3660 -1870.3062 -1853.7404 ENERGY: 9590 9264.5792 7744.0905 2146.9800 200.2938 -104089.9665 7173.8063 0.0000 0.0000 24881.8431 -52678.3735 297.5055 -52460.3682 -52461.7993 297.4321 -2037.3683 -1912.9343 308102.3660 -1936.2148 -1929.3776 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9600 9272.4611 7720.0042 2133.6766 219.9051 -104044.5877 7236.4220 0.0000 0.0000 24759.3525 -52702.7662 296.0409 -52489.0109 -52474.4853 296.3565 -2253.4870 -2145.0337 308102.3660 -2032.8022 -2035.7423 ENERGY: 9610 9260.1851 7728.7257 2124.9403 206.3709 -104103.2641 7255.8858 0.0000 0.0000 24804.5703 -52722.5860 296.5815 -52506.5230 -52501.2031 296.2509 -2094.7588 -2080.0440 308102.3660 -2143.9618 -2156.7703 ENERGY: 9620 9247.5980 7753.7609 2121.4639 197.4817 -104063.4048 7271.4607 0.0000 0.0000 24785.8127 -52685.8269 296.3573 -52469.0613 -52467.6084 296.1141 -1853.7086 -1942.9099 308102.3660 -1969.8002 -1973.1494 ENERGY: 9630 9283.5789 7621.1334 2128.5166 213.2926 -103997.7842 7305.5917 0.0000 0.0000 24805.1444 -52640.5266 296.5884 -52423.9344 -52422.1798 295.7799 -1921.5944 -2083.0248 308102.3660 -2018.5054 -2019.6009 ENERGY: 9640 9281.9252 7673.5424 2116.0107 213.8656 -104099.2475 7297.8809 0.0000 0.0000 24831.9202 -52684.1027 296.9086 -52467.3262 -52464.8568 296.1264 -1926.7406 -2146.7997 308102.3660 -2147.7781 -2143.5437 ENERGY: 9650 9221.8556 7737.3058 2091.6062 205.9663 -104033.8023 7240.8705 0.0000 0.0000 24854.0577 -52682.1401 297.1733 -52466.0002 -52461.1861 297.0759 -1756.7685 -1997.1224 308102.3660 -2095.6239 -2084.3632 ENERGY: 9660 9215.6744 7686.5947 2105.6575 197.8371 -103889.7088 7227.5201 0.0000 0.0000 24757.3206 -52699.1044 296.0166 -52483.6104 -52475.3323 295.5052 -1598.5324 -1807.0722 308102.3660 -1896.4851 -1880.7712 ENERGY: 9670 9285.6469 7710.1129 2099.0794 204.4659 -104018.5183 7209.9109 0.0000 0.0000 24794.7898 -52714.5124 296.4646 -52497.2844 -52496.7746 295.4634 -1918.5480 -2055.5990 308102.3660 -1933.9279 -1918.5194 ENERGY: 9680 9331.7562 7658.7728 2086.0894 211.3992 -103923.4482 7202.7188 0.0000 0.0000 24659.6884 -52773.0233 294.8492 -52553.5070 -52559.7933 295.3515 -2120.5695 -2149.9015 308102.3660 -2164.5546 -2162.2901 ENERGY: 9690 9331.6414 7717.8144 2122.7926 209.5040 -104040.1736 7159.2452 0.0000 0.0000 24727.0553 -52772.1207 295.6547 -52554.8545 -52553.2208 295.9468 -1936.4874 -1901.6995 308102.3660 -1997.2697 -2010.2570 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9700 9224.5772 7721.5913 2124.2738 227.5116 -103968.9421 7173.9546 0.0000 0.0000 24689.1142 -52807.9194 295.2011 -52588.3351 -52596.1712 296.2451 -1762.5049 -1762.4534 308102.3660 -1803.0249 -1824.5385 ENERGY: 9710 9256.0939 7756.5167 2115.3989 199.9108 -103907.5784 7185.4770 0.0000 0.0000 24621.6099 -52772.5712 294.3939 -52553.4442 -52560.3678 294.8393 -1823.1095 -1915.3677 308102.3660 -1814.4668 -1824.4875 ENERGY: 9720 9326.1773 7738.7692 2120.1266 211.5335 -104142.2587 7263.3439 0.0000 0.0000 24715.2187 -52767.0895 295.5132 -52551.7497 -52544.2665 295.6815 -1776.4827 -1917.0256 308102.3660 -1956.8779 -1952.8134 ENERGY: 9730 9348.4899 7680.7282 2126.5230 197.6678 -104065.1871 7295.1749 0.0000 0.0000 24687.2904 -52729.3128 295.1793 -52511.1539 -52515.2280 296.1200 -1704.8036 -1870.5249 308102.3660 -1880.1905 -1872.4075 ENERGY: 9740 9310.7815 7724.3157 2137.7468 207.9172 -104328.1954 7283.0001 0.0000 0.0000 24892.4505 -52771.9837 297.6323 -52553.5899 -52557.3999 296.4751 -1697.9631 -1859.4800 308102.3660 -1869.4891 -1865.2893 ENERGY: 9750 9279.2769 7645.7737 2135.2725 206.0753 -104203.2928 7272.4298 0.0000 0.0000 24876.5275 -52787.9372 297.4419 -52571.6204 -52566.5902 296.8251 -1827.0706 -1998.7606 308102.3660 -1930.9662 -1932.1231 ENERGY: 9760 9276.9405 7753.8441 2102.7919 205.0571 -104241.6931 7278.6704 0.0000 0.0000 24856.5097 -52767.8793 297.2026 -52552.3491 -52544.8359 296.7929 -1827.5775 -2037.4922 308102.3660 -2030.1748 -2028.4617 ENERGY: 9770 9260.4962 7766.2087 2089.4312 205.2316 -104183.1047 7296.5224 0.0000 0.0000 24737.0937 -52828.1210 295.7747 -52608.0361 -52617.4700 296.6964 -1742.1633 -1925.6410 308102.3660 -1992.7097 -1988.0179 ENERGY: 9780 9331.3797 7708.7316 2096.9735 223.6147 -104279.5764 7320.6980 0.0000 0.0000 24823.2818 -52774.8971 296.8053 -52557.8793 -52556.7130 296.6071 -1677.1411 -1844.6309 308102.3660 -1861.2195 -1865.4671 ENERGY: 9790 9314.2762 7727.7091 2107.1210 199.9597 -104244.7882 7343.2646 0.0000 0.0000 24801.1708 -52751.2868 296.5409 -52531.2897 -52541.9594 297.1075 -1841.1166 -2000.2599 308102.3660 -1910.6978 -1916.9918 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9800 9347.8244 7807.1714 2089.6648 211.5206 -104356.2407 7367.3413 0.0000 0.0000 24771.5620 -52761.1561 296.1869 -52541.1293 -52550.8196 296.6034 -1925.8026 -2106.2900 308102.3660 -2092.9627 -2091.4172 ENERGY: 9810 9261.8819 7735.7974 2109.6635 230.6533 -104336.3053 7346.6042 0.0000 0.0000 24902.9452 -52748.7598 297.7578 -52533.0038 -52525.7746 297.7113 -1656.1301 -1837.7915 308102.3660 -1962.6971 -1942.6922 ENERGY: 9820 9189.5973 7767.7456 2116.6727 210.9422 -104239.8526 7375.1641 0.0000 0.0000 24743.3651 -52836.3655 295.8497 -52620.9148 -52610.4935 296.3233 -1737.9728 -1876.6487 308102.3660 -1885.0597 -1865.1280 ENERGY: 9830 9274.6899 7744.0116 2117.2150 199.7992 -104290.5613 7412.9092 0.0000 0.0000 24713.7862 -52828.1502 295.4961 -52609.4138 -52611.8298 295.8778 -1717.9818 -1790.2656 308102.3660 -1873.1561 -1852.6777 ENERGY: 9840 9305.3305 7671.5591 2114.7827 213.9990 -104329.0462 7435.4432 0.0000 0.0000 24767.3325 -52820.5993 296.1363 -52604.2442 -52598.0280 296.6161 -1865.6798 -1873.1937 308102.3660 -1847.1621 -1843.2295 ENERGY: 9850 9262.5707 7641.5064 2134.5465 245.1323 -104268.6289 7456.5167 0.0000 0.0000 24686.4943 -52841.8619 295.1697 -52626.1744 -52617.4500 295.2212 -1799.1208 -1784.0997 308102.3660 -1841.7904 -1857.1275 ENERGY: 9860 9204.8737 7721.9712 2111.7607 225.2387 -104301.0348 7452.1198 0.0000 0.0000 24735.6844 -52849.3861 295.7579 -52634.3055 -52622.6780 294.7012 -1637.5566 -1643.4838 308102.3660 -1707.1791 -1725.9997 ENERGY: 9870 9202.8540 7623.6946 2119.3318 218.4743 -104215.8504 7432.0551 0.0000 0.0000 24782.8353 -52836.6052 296.3217 -52624.9911 -52600.6811 294.8773 -1541.2592 -1619.6667 308102.3660 -1566.8079 -1604.8779 ENERGY: 9880 9239.7352 7629.6749 2107.8508 210.4010 -104304.0813 7447.5130 0.0000 0.0000 24907.7416 -52761.1650 297.8151 -52547.4586 -52532.8592 295.8328 -1544.2619 -1758.5748 308102.3660 -1689.9634 -1714.8839 ENERGY: 9890 9287.5549 7746.8569 2135.1451 222.9236 -104363.5516 7377.4535 0.0000 0.0000 24851.4250 -52742.1925 297.1418 -52523.6447 -52528.6864 297.7049 -1486.1711 -1806.7936 308102.3660 -1781.4535 -1789.4933 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9900 9237.5473 7706.3246 2122.6196 222.5566 -104110.5169 7330.9554 0.0000 0.0000 24767.0670 -52723.4464 296.1331 -52506.5647 -52504.8625 296.1271 -1452.1097 -1822.7583 308102.3660 -1847.9942 -1829.8267 ENERGY: 9910 9257.3126 7755.5059 2125.5724 210.0313 -104168.1594 7224.1663 0.0000 0.0000 24788.1355 -52807.4353 296.3850 -52589.7167 -52589.6680 296.0323 -1680.2301 -2002.6331 308102.3660 -1909.9521 -1889.1088 ENERGY: 9920 9283.7969 7721.3947 2117.0405 200.9055 -103991.6353 7172.4210 0.0000 0.0000 24704.7317 -52791.3451 295.3878 -52572.2677 -52576.9930 295.8736 -1883.4686 -2086.4049 308102.3660 -2108.0802 -2100.5428 ENERGY: 9930 9286.0767 7715.1065 2097.9981 216.9475 -104054.5979 7225.7322 0.0000 0.0000 24735.3287 -52777.4083 295.7536 -52558.5647 -52562.8164 295.6515 -1668.8000 -1861.6083 308102.3660 -1936.1055 -1942.5834 ENERGY: 9940 9262.2766 7756.9094 2122.4629 217.5751 -104069.8475 7274.3764 0.0000 0.0000 24594.6474 -52841.5997 294.0716 -52621.0873 -52630.7703 295.6043 -1702.6445 -1961.5269 308102.3660 -1904.8938 -1906.8577 ENERGY: 9950 9241.1703 7769.8663 2109.5133 215.3131 -104185.6011 7181.1882 0.0000 0.0000 24747.2538 -52921.2961 295.8962 -52703.7928 -52700.3622 296.0408 -1860.4009 -2139.9600 308102.3660 -2106.2199 -2093.6260 ENERGY: 9960 9245.6521 7764.1432 2133.6225 210.6084 -103984.2073 7121.9358 0.0000 0.0000 24679.9882 -52828.2569 295.0920 -52614.2281 -52599.3220 296.3799 -1655.1990 -1965.0472 308102.3660 -2055.0412 -2064.7469 ENERGY: 9970 9266.8748 7688.5943 2118.5017 215.2835 -104030.8618 7183.0413 0.0000 0.0000 24777.4835 -52781.0827 296.2577 -52562.0226 -52568.1231 295.9436 -1758.5561 -2056.9697 308102.3660 -1977.8957 -1977.7270 ENERGY: 9980 9279.0943 7710.3757 2131.0373 227.1769 -104097.8907 7233.1715 0.0000 0.0000 24728.7777 -52788.2573 295.6753 -52570.4882 -52571.0845 295.9587 -1764.0388 -2178.2336 308102.3660 -2144.2095 -2161.7225 ENERGY: 9990 9320.6132 7671.2608 2105.4776 214.4857 -104082.1141 7226.3466 0.0000 0.0000 24746.3712 -52797.5590 295.8857 -52578.2867 -52584.3379 295.6982 -1427.0021 -1928.3161 308102.3660 -2048.0628 -2044.2861 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 9245.8370 7697.0750 2116.5834 218.9307 -103968.8074 7142.3162 0.0000 0.0000 24758.5638 -52789.5013 296.0315 -52569.6881 -52577.5183 295.7870 -1253.7515 -1787.2085 308102.3660 -1854.2564 -1841.9867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES ENERGY: 10010 9256.8575 7708.1739 2126.2577 224.5518 -103931.3646 7171.9757 0.0000 0.0000 24667.2115 -52776.3363 294.9392 -52556.8768 -52564.0980 295.3822 -1613.2734 -2061.0138 308102.3660 -1943.5766 -1940.2972 ENERGY: 10020 9279.4221 7696.5538 2134.7578 203.6187 -103860.9545 7193.4049 0.0000 0.0000 24611.3190 -52741.8782 294.2709 -52521.7997 -52531.2278 294.7433 -1649.0169 -2005.6209 308102.3660 -2112.0957 -2107.2764 ENERGY: 10030 9221.3064 7782.5121 2136.9723 217.6312 -103790.7400 7182.2259 0.0000 0.0000 24536.8279 -52713.2642 293.3802 -52493.5750 -52501.7724 294.2057 -1488.6537 -1743.3577 308102.3660 -1853.1412 -1864.9097 ENERGY: 10040 9191.9112 7789.0546 2143.6019 215.3961 -103848.0501 7167.3013 0.0000 0.0000 24627.1150 -52713.6700 294.4598 -52494.7863 -52500.3471 294.6024 -1567.3657 -1774.8691 308102.3660 -1755.2347 -1768.1248 ENERGY: 10050 9231.9120 7707.9862 2145.7699 233.1116 -103895.6062 7150.0328 0.0000 0.0000 24671.1584 -52755.6352 294.9864 -52538.5814 -52536.0289 294.6848 -1874.7744 -2136.9875 308102.3660 -1950.8808 -1975.9192 ENERGY: 10060 9183.4795 7599.0874 2120.5265 206.5702 -103893.8610 7210.1795 0.0000 0.0000 24798.5836 -52775.4343 296.5100 -52558.0027 -52556.2847 296.0948 -1728.5082 -2078.0353 308102.3660 -2172.1436 -2180.8555 ENERGY: 10070 9160.9418 7683.1959 2129.0340 221.2115 -103929.8512 7262.5576 0.0000 0.0000 24723.9299 -52748.9805 295.6174 -52532.1896 -52527.7309 295.6805 -1530.4013 -2034.5192 308102.3660 -2047.1996 -2041.8237 ENERGY: 10080 9170.4380 7700.5747 2100.0273 211.5941 -103986.5762 7233.4852 0.0000 0.0000 24869.0870 -52701.3700 297.3530 -52486.9614 -52474.9568 295.6006 -1366.8962 -1928.4607 308102.3660 -2028.1008 -2019.0369 ENERGY: 10090 9120.5606 7728.0164 2099.6686 209.5689 -103988.5948 7226.0424 0.0000 0.0000 24929.1526 -52675.5853 298.0711 -52459.6331 -52455.1043 297.3327 -1155.0686 -1751.4604 308102.3660 -1809.8256 -1786.8144 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10100 9161.8485 7622.3771 2091.7178 196.4036 -103995.3263 7261.7370 0.0000 0.0000 24962.8479 -52698.3945 298.4740 -52484.6576 -52470.9262 297.6546 -1583.8205 -2114.1434 308102.3660 -1997.0456 -1985.4959 ENERGY: 10110 9165.4031 7749.7053 2108.0058 204.8719 -104130.6434 7381.5818 0.0000 0.0000 24843.1957 -52677.8798 297.0434 -52459.7409 -52463.5815 296.8612 -1494.6250 -1939.5779 308102.3660 -2096.7074 -2095.7925 ENERGY: 10120 9253.2014 7710.8534 2103.9542 229.5419 -104272.5549 7429.7710 0.0000 0.0000 24924.1457 -52621.0873 298.0113 -52406.1558 -52397.5858 296.9121 -1319.7461 -1660.1388 308102.3660 -1757.7993 -1770.2988 ENERGY: 10130 9287.9292 7791.2455 2111.9944 207.6882 -104184.4690 7501.4992 0.0000 0.0000 24642.4124 -52641.7000 294.6427 -52420.2611 -52437.2131 296.3259 -1653.5338 -1970.9494 308102.3660 -1828.2699 -1840.8081 ENERGY: 10140 9223.7118 7711.0574 2112.1382 215.1220 -104122.1995 7493.8821 0.0000 0.0000 24743.5722 -52622.7159 295.8522 -52404.8592 -52406.8366 295.2762 -1633.6299 -1912.5060 308102.3660 -2007.9965 -2015.5381 ENERGY: 10150 9196.5725 7724.3528 2122.4955 203.4344 -104086.5190 7420.8874 0.0000 0.0000 24762.8130 -52655.9634 296.0823 -52438.0420 -52438.8000 295.8055 -1314.7083 -1603.1603 308102.3660 -1767.8800 -1777.3279 ENERGY: 10160 9237.0068 7734.6418 2130.0893 226.6098 -104147.3557 7331.6205 0.0000 0.0000 24824.6605 -52662.7270 296.8218 -52446.9471 -52439.1035 296.1860 -1376.7885 -1741.3826 308102.3660 -1653.0238 -1647.7747 ENERGY: 10170 9266.0026 7661.7720 2115.0290 229.0449 -104170.9993 7347.4085 0.0000 0.0000 24915.5538 -52636.1884 297.9085 -52418.9465 -52416.8311 297.6904 -1715.0962 -2137.4825 308102.3660 -2017.3449 -2023.1485 ENERGY: 10180 9244.7538 7725.7892 2120.8512 217.0185 -104211.4227 7359.8002 0.0000 0.0000 24931.9668 -52611.2430 298.1048 -52392.7090 -52397.0664 298.0545 -1336.7702 -1825.9367 308102.3660 -2044.1710 -2033.9402 ENERGY: 10190 9163.7570 7675.3102 2130.4993 214.6971 -104134.3512 7327.4460 0.0000 0.0000 25027.8236 -52594.8180 299.2509 -52381.4534 -52365.4798 298.6939 -1300.8604 -1751.0620 308102.3660 -1757.1554 -1754.4072 LDB: LOAD: AVG 1.9194 MAX 2.10624 MSGS: TOTAL 336 MAXC 7 MAXP 7 None LDB: LOAD: AVG 1.9194 MAX 1.95522 MSGS: TOTAL 336 MAXC 7 MAXP 7 Refine ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10200 9221.0755 7837.2257 2131.7665 225.4896 -104326.2235 7325.2304 0.0000 0.0000 24968.4931 -52616.9427 298.5415 -52401.1530 -52395.1408 298.0704 -1536.5580 -1923.7659 308102.3660 -1929.4557 -1916.8774 ENERGY: 10210 9234.8099 7641.7036 2126.1409 226.8037 -104144.2690 7361.1312 0.0000 0.0000 24954.8179 -52598.8619 298.3780 -52383.1732 -52377.7805 298.4004 -1435.9446 -1759.2533 308102.3660 -1837.3587 -1850.5314 ENERGY: 10220 9192.9814 7825.9090 2129.8878 214.1027 -104201.5557 7411.1668 0.0000 0.0000 24869.1627 -52558.3453 297.3539 -52342.6711 -52337.8773 297.1430 -1321.1289 -1657.8495 308102.3660 -1693.1912 -1703.2212 ENERGY: 10230 9210.9408 7801.6405 2123.5740 220.5225 -104302.1806 7435.1636 0.0000 0.0000 24955.6537 -52554.6856 298.3880 -52335.3014 -52345.2729 298.3498 -1392.0889 -1733.9484 308102.3660 -1663.1980 -1667.8609 ENERGY: 10240 9207.5962 7896.8775 2134.4533 216.2218 -104317.6600 7408.7022 0.0000 0.0000 24859.0993 -52594.7098 297.2335 -52377.2674 -52378.7766 298.5601 -1452.8575 -1824.9121 308102.3660 -1838.2720 -1837.9126 ENERGY: 10250 9194.8622 7712.2327 2123.0679 228.3967 -104103.0938 7398.6093 0.0000 0.0000 24883.2075 -52562.7176 297.5218 -52348.4023 -52339.6275 297.7012 -1271.8569 -1658.3834 308102.3660 -1720.5021 -1716.2713 ENERGY: 10260 9160.7014 7794.8813 2129.8230 212.9130 -104214.4317 7355.2113 0.0000 0.0000 25034.4499 -52526.4518 299.3302 -52307.7710 -52317.0466 297.8221 -1377.1659 -1826.4081 308102.3660 -1778.1195 -1781.7738 ENERGY: 10270 9202.3256 7736.1083 2123.2279 218.0325 -104241.8215 7406.5218 0.0000 0.0000 25062.4184 -52493.1871 299.6646 -52276.5144 -52276.9977 299.1693 -1293.5532 -1743.1075 308102.3660 -1861.9275 -1835.3472 ENERGY: 10280 9187.1908 7747.7043 2141.0724 226.7439 -104228.5977 7458.6914 0.0000 0.0000 24956.2299 -52510.9650 298.3949 -52292.3392 -52298.8839 298.8572 -1308.4429 -1708.3695 308102.3660 -1754.5895 -1749.7835 ENERGY: 10290 9261.7069 7710.2889 2126.7760 202.6484 -104288.7522 7517.7230 0.0000 0.0000 24943.8450 -52525.7640 298.2468 -52307.0472 -52312.0908 298.1134 -1314.8773 -1608.0190 308102.3660 -1697.1125 -1682.9906 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10300 9170.2788 7727.5811 2119.1498 227.9884 -104227.3756 7526.4358 0.0000 0.0000 24903.7057 -52552.2358 297.7669 -52336.6174 -52328.0593 297.9306 -1448.0832 -1680.7002 308102.3660 -1688.4092 -1682.8593 ENERGY: 10310 9227.6332 7709.1146 2124.1138 206.3138 -104357.8581 7507.6874 0.0000 0.0000 24994.7734 -52588.2220 298.8558 -52371.2828 -52368.5554 298.4385 -1460.1014 -1633.2322 308102.3660 -1698.7760 -1701.1566 ENERGY: 10320 9213.8889 7692.2553 2145.7725 215.6573 -104157.9832 7470.0760 0.0000 0.0000 24853.0365 -52567.2966 297.1610 -52349.2926 -52350.7284 297.9725 -1322.8487 -1496.3738 308102.3660 -1519.1676 -1535.2295 ENERGY: 10330 9207.9611 7741.9302 2134.9417 205.2376 -104229.0842 7462.9257 0.0000 0.0000 24909.5613 -52566.5265 297.8369 -52351.7804 -52340.0673 297.5481 -1623.7322 -1861.9004 308102.3660 -1689.0137 -1705.0470 ENERGY: 10340 9170.3888 7636.1483 2134.7615 204.6196 -104081.4569 7406.8332 0.0000 0.0000 24944.7683 -52583.9371 298.2579 -52364.1849 -52372.7849 297.0143 -1661.9665 -1994.8867 308102.3660 -1996.1508 -2009.0526 ENERGY: 10350 9240.1482 7737.7532 2127.7244 225.5932 -104263.2562 7316.9013 0.0000 0.0000 25016.4955 -52598.6404 299.1155 -52380.9225 -52379.9885 298.3262 -1327.9822 -1724.1108 308102.3660 -1882.4802 -1889.3088 ENERGY: 10360 9178.2597 7701.2998 2130.5070 218.8060 -104121.6322 7315.6648 0.0000 0.0000 24976.9383 -52600.1567 298.6425 -52382.1899 -52381.8521 298.6723 -1369.3549 -1795.0096 308102.3660 -1735.9793 -1716.9913 ENERGY: 10370 9153.9071 7878.8249 2114.2268 197.5884 -103995.7924 7306.0682 0.0000 0.0000 24711.0683 -52634.1088 295.4636 -52417.7742 -52411.2117 295.7483 -1793.8514 -2185.9720 308102.3660 -2097.8318 -2086.3134 ENERGY: 10380 9226.1505 7784.0501 2120.6045 222.2718 -104105.1956 7284.6922 0.0000 0.0000 24798.2885 -52669.1380 296.5064 -52452.2297 -52447.2514 295.6998 -1786.1149 -2055.8848 308102.3660 -2180.6085 -2158.7222 ENERGY: 10390 9183.5024 7772.7072 2140.0330 217.5198 -104037.0137 7190.9651 0.0000 0.0000 24791.7325 -52740.5537 296.4280 -52524.3094 -52515.9684 297.1222 -1691.9589 -1880.5111 308102.3660 -1983.5669 -1985.2056 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10400 9275.8439 7823.2602 2131.5893 235.3921 -103959.4707 7102.0749 0.0000 0.0000 24644.0630 -52747.2472 294.6624 -52527.3712 -52534.8513 295.9772 -1867.8240 -2023.1028 308102.3660 -1892.6187 -1899.0497 ENERGY: 10410 9263.2861 7816.6226 2119.2377 203.5337 -103997.3600 7053.3249 0.0000 0.0000 24745.6355 -52795.7193 295.8769 -52577.5398 -52578.8006 296.2024 -2111.8640 -2296.3658 308102.3660 -2185.4782 -2195.3024 ENERGY: 10420 9170.1660 7773.1518 2152.8656 233.8562 -103976.0081 7073.0793 0.0000 0.0000 24741.6416 -52831.2476 295.8291 -52612.7116 -52616.0442 296.2114 -1895.2951 -2144.3756 308102.3660 -2224.3045 -2235.4873 ENERGY: 10430 9233.2290 7683.2028 2146.3249 217.0704 -104163.2533 7175.8737 0.0000 0.0000 24887.1456 -52820.4070 297.5689 -52602.8715 -52602.5341 296.1507 -1531.1388 -1843.8929 308102.3660 -1966.0313 -1975.9598 ENERGY: 10440 9271.1606 7775.3561 2124.0709 223.4832 -104204.5906 7231.4860 0.0000 0.0000 24791.9286 -52787.1052 296.4304 -52568.7873 -52572.0492 296.9495 -1580.4190 -1986.0226 308102.3660 -1901.8830 -1903.8181 ENERGY: 10450 9307.7528 7726.3163 2117.8656 223.7002 -104056.0873 7227.9313 0.0000 0.0000 24673.8573 -52778.6638 295.0186 -52558.9714 -52566.6851 296.1112 -1632.5319 -2043.7427 308102.3660 -2096.4669 -2068.9928 ENERGY: 10460 9294.3959 7784.5761 2114.8221 212.5666 -104201.7701 7268.2272 0.0000 0.0000 24783.3045 -52743.8777 296.3273 -52527.9413 -52521.0255 296.0321 -1728.0138 -2019.2257 308102.3660 -2054.3630 -2035.6103 ENERGY: 10470 9311.3861 7706.3272 2119.4669 198.6252 -104189.5400 7239.1763 0.0000 0.0000 24852.3216 -52762.2368 297.1525 -52541.8745 -52550.9636 296.6967 -1951.7084 -2015.1594 308102.3660 -2065.2845 -2052.7021 ENERGY: 10480 9386.0285 7753.5858 2112.8333 222.4235 -104141.4163 7173.7050 0.0000 0.0000 24751.4767 -52741.3635 295.9467 -52520.4115 -52532.2756 297.0479 -2035.4103 -1971.3471 308102.3660 -1970.5798 -1989.2265 ENERGY: 10490 9431.7132 7734.4633 2112.8572 222.7652 -104099.6486 7148.1306 0.0000 0.0000 24722.0401 -52727.6789 295.5948 -52505.5442 -52521.1063 296.9113 -2235.8672 -2163.4635 308102.3660 -2028.1060 -2059.5208 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10500 9414.4430 7816.7030 2109.4724 203.4774 -104073.5154 7155.0169 0.0000 0.0000 24635.4726 -52738.9301 294.5597 -52516.7523 -52532.7978 296.5928 -2174.3543 -2224.6960 308102.3660 -2203.5169 -2229.7724 ENERGY: 10510 9349.6022 7732.7945 2114.1585 209.6466 -104079.8746 7234.7233 0.0000 0.0000 24685.1056 -52753.8439 295.1531 -52533.5803 -52542.1791 295.5629 -1678.1300 -1905.7283 308102.3660 -2040.7884 -2054.4385 ENERGY: 10520 9369.1708 7710.1301 2097.1732 212.9173 -104216.2080 7269.2030 0.0000 0.0000 24820.7207 -52736.8930 296.7747 -52518.9155 -52519.4305 296.6842 -1465.9009 -1831.2581 308102.3660 -1838.6222 -1840.8877 ENERGY: 10530 9340.8029 7790.1726 2078.2629 214.7841 -104102.3940 7278.9310 0.0000 0.0000 24639.1777 -52760.2627 294.6040 -52539.7892 -52548.9731 295.9829 -1466.9480 -1936.2281 308102.3660 -1897.2338 -1891.3324 ENERGY: 10540 9279.1583 7664.9429 2107.6576 218.2933 -104155.1216 7294.5847 0.0000 0.0000 24796.5253 -52793.9594 296.4854 -52574.5420 -52578.8405 295.4759 -1410.5649 -1837.8729 308102.3660 -1932.8152 -1910.6631 ENERGY: 10550 9298.9981 7660.7275 2124.6314 220.1586 -104269.6891 7312.2737 0.0000 0.0000 24855.6681 -52797.2318 297.1925 -52578.1039 -52581.6854 296.0379 -1528.5524 -1819.3606 308102.3660 -1822.3885 -1809.5132 ENERGY: 10560 9301.0802 7627.8195 2108.4303 225.5044 -104188.2111 7332.8778 0.0000 0.0000 24785.3408 -52807.1582 296.3516 -52591.1721 -52582.5147 296.5654 -1712.7994 -1843.8156 308102.3660 -1843.1037 -1840.6379 ENERGY: 10570 9295.3258 7717.4456 2100.9350 212.4688 -104169.0794 7358.5258 0.0000 0.0000 24694.6449 -52789.7336 295.2672 -52575.2959 -52561.2225 295.4816 -1840.7822 -1901.5046 308102.3660 -1859.8271 -1878.4721 ENERGY: 10580 9239.9891 7703.6445 2113.4705 220.5598 -104214.4394 7354.0470 0.0000 0.0000 24852.1507 -52730.5778 297.1505 -52513.8909 -52509.8950 296.3169 -1846.5032 -1904.0297 308102.3660 -1875.0740 -1884.5370 ENERGY: 10590 9312.7402 7778.4568 2163.9099 222.2055 -104218.9577 7268.8921 0.0000 0.0000 24735.8785 -52736.8746 295.7602 -52515.9017 -52527.9672 297.2601 -1860.7057 -1912.0642 308102.3660 -1899.5832 -1906.6702 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10600 9279.6411 7753.7147 2176.7322 219.8254 -104223.9313 7213.0989 0.0000 0.0000 24872.8574 -52708.0616 297.3980 -52489.5323 -52492.2122 297.3408 -1683.6636 -1733.5834 308102.3660 -1820.3775 -1819.2248 ENERGY: 10610 9284.1031 7671.1166 2135.7219 218.4799 -104165.2178 7248.6710 0.0000 0.0000 24906.1788 -52700.9464 297.7965 -52486.3573 -52473.2056 297.3684 -1805.3024 -1882.0002 308102.3660 -1778.9102 -1784.3162 ENERGY: 10620 9248.8001 7663.8343 2102.4931 216.9205 -104122.5274 7367.4708 0.0000 0.0000 24819.7512 -52703.2575 296.7631 -52489.0402 -52473.6453 296.3245 -1811.7357 -1952.0960 308102.3660 -1958.8550 -1958.7282 ENERGY: 10630 9258.5381 7671.7915 2111.1541 213.2547 -104157.4099 7411.3561 0.0000 0.0000 24750.5967 -52740.7186 295.9362 -52524.3994 -52516.8667 294.9881 -1750.7824 -1932.5159 308102.3660 -1948.3217 -1947.4433 ENERGY: 10640 9288.7351 7695.4025 2132.6922 219.5113 -104292.4716 7407.1013 0.0000 0.0000 24886.6049 -52662.4243 297.5624 -52444.9986 -52443.7224 295.9740 -1576.6565 -1761.9566 308102.3660 -1886.7448 -1865.5460 ENERGY: 10650 9295.5272 7691.6314 2147.9391 208.6472 -104234.6025 7466.7227 0.0000 0.0000 24776.7579 -52647.3770 296.2490 -52432.7623 -52420.8224 296.5509 -1793.7806 -1886.0787 308102.3660 -1842.0157 -1815.7385 ENERGY: 10660 9284.5806 7693.6954 2113.9871 213.6895 -104363.8511 7439.6025 0.0000 0.0000 24941.6074 -52676.6886 298.2201 -52459.7195 -52456.2662 296.8843 -2024.2317 -1977.8222 308102.3660 -1990.9526 -1988.6231 ENERGY: 10670 9304.2829 7737.0941 2143.0845 212.0350 -104343.4903 7416.3383 0.0000 0.0000 24838.0337 -52692.6218 296.9817 -52475.3721 -52472.5590 297.0349 -2028.1957 -1841.6936 308102.3660 -1889.4729 -1894.9637 ENERGY: 10680 9267.7807 7735.5417 2143.9584 198.3052 -104210.7593 7438.8430 0.0000 0.0000 24740.7762 -52685.5542 295.8188 -52468.9463 -52463.3924 296.5840 -2085.5204 -1837.8165 308102.3660 -1798.7616 -1812.5755 ENERGY: 10690 9355.7692 7625.9883 2115.9420 207.7250 -104179.5328 7356.1861 0.0000 0.0000 24904.4702 -52613.4522 297.7760 -52398.6923 -52388.0595 296.4568 -2337.6737 -2097.8876 308102.3660 -1938.8462 -1960.9317 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10700 9397.2814 7674.7160 2103.0118 205.2061 -104281.4801 7258.0754 0.0000 0.0000 25021.4681 -52621.7213 299.1749 -52398.9164 -52418.0723 298.9228 -2225.6858 -2122.0563 308102.3660 -2112.0757 -2139.1352 ENERGY: 10710 9370.5635 7739.7702 2093.2626 200.7644 -104195.0863 7263.4994 0.0000 0.0000 24909.2817 -52617.9445 297.8336 -52400.5696 -52398.2312 298.7503 -1805.4867 -1917.6821 308102.3660 -2015.8587 -2012.5068 ENERGY: 10720 9306.5880 7813.3255 2083.0502 209.8232 -104297.9931 7335.3994 0.0000 0.0000 24975.8319 -52573.9749 298.6293 -52358.2696 -52349.0334 297.9451 -1405.0532 -1716.6227 308102.3660 -1849.2541 -1828.9840 ENERGY: 10730 9308.5656 7733.9483 2117.1854 236.3314 -104231.6802 7422.4994 0.0000 0.0000 24830.6778 -52582.4724 296.8937 -52362.7402 -52367.7603 298.2842 -1486.3846 -1757.5378 308102.3660 -1770.9735 -1717.1946 ENERGY: 10740 9390.3682 7640.8281 2107.4473 207.9935 -104224.9858 7394.9886 0.0000 0.0000 24933.6911 -52549.6691 298.1254 -52329.5671 -52337.0965 297.1296 -1900.6468 -1998.4020 308102.3660 -1939.1560 -1919.5296 ENERGY: 10750 9403.5991 7708.0430 2119.5729 225.7898 -104266.1002 7401.1285 0.0000 0.0000 24899.0560 -52508.9109 297.7113 -52291.0826 -52290.0818 297.6496 -1955.4557 -1857.6189 308102.3660 -1972.9099 -1970.2520 ENERGY: 10760 9336.8846 7592.3361 2129.5836 212.6752 -104162.2119 7418.3882 0.0000 0.0000 24874.4084 -52597.9358 297.4166 -52378.2302 -52384.0038 297.0720 -1950.2386 -1697.7198 308102.3660 -1686.5746 -1705.6376 ENERGY: 10770 9296.3876 7742.7496 2103.3814 226.3196 -104170.6895 7366.7717 0.0000 0.0000 24891.6858 -52543.3938 297.6232 -52328.0830 -52318.2649 297.7152 -2025.5236 -1769.7162 308102.3660 -1710.3049 -1725.4991 ENERGY: 10780 9450.6857 7693.2363 2114.0514 215.3213 -104154.1823 7290.6336 0.0000 0.0000 24824.1383 -52566.1157 296.8155 -52345.1046 -52356.3865 297.1742 -2288.8535 -2012.2185 308102.3660 -1841.8341 -1864.1489 ENERGY: 10790 9434.6249 7852.2688 2100.8147 223.2556 -104284.2351 7247.8953 0.0000 0.0000 24793.7761 -52631.5997 296.4525 -52409.4411 -52424.4085 298.0598 -2241.8224 -2040.7964 308102.3660 -2064.7608 -2074.0818 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10800 9456.7944 7697.9973 2092.7692 226.8211 -104059.9378 7265.9240 0.0000 0.0000 24703.6800 -52615.9518 295.3752 -52397.9543 -52396.0563 296.9922 -2050.7310 -1926.0889 308102.3660 -1958.3938 -1960.2396 ENERGY: 10810 9332.9160 7732.3891 2098.6255 226.4671 -104169.1418 7276.5006 0.0000 0.0000 24856.8884 -52645.3550 297.2071 -52428.9473 -52420.7236 296.4827 -1953.1230 -1949.6401 308102.3660 -1958.1421 -1944.9636 ENERGY: 10820 9343.1437 7806.0748 2109.6777 225.6347 -104369.1812 7285.8959 0.0000 0.0000 24967.3077 -52631.4466 298.5274 -52414.0984 -52409.2698 297.4522 -2017.6334 -1991.4707 308102.3660 -2026.7314 -2003.8971 ENERGY: 10830 9403.2703 7818.3658 2113.9709 210.7183 -104273.7647 7261.2591 0.0000 0.0000 24872.7133 -52593.4670 297.3963 -52373.5341 -52379.7212 297.7825 -2096.0303 -2006.5202 308102.3660 -2008.6970 -1987.7524 ENERGY: 10840 9426.7767 7861.9249 2108.6670 209.1787 -104256.9059 7251.3250 0.0000 0.0000 24842.3601 -52556.6735 297.0334 -52336.3411 -52346.1177 297.2056 -2431.7351 -2217.3376 308102.3660 -2097.3515 -2093.8566 ENERGY: 10850 9413.7898 7750.5343 2092.3251 209.2150 -104166.6507 7222.0102 0.0000 0.0000 24915.9806 -52562.7957 297.9136 -52344.4923 -52346.1582 298.1726 -2462.7361 -2200.6501 308102.3660 -2190.3322 -2207.3336 ENERGY: 10860 9319.4859 7841.0799 2114.8698 209.3906 -104156.0445 7185.9549 0.0000 0.0000 24899.0597 -52586.2037 297.7113 -52373.0353 -52353.2147 297.1197 -2417.4466 -2193.8124 308102.3660 -2127.0121 -2132.5955 ENERGY: 10870 9380.6701 7740.0900 2123.2094 222.3216 -104182.1889 7164.6586 0.0000 0.0000 24970.1627 -52581.0765 298.5615 -52364.3374 -52359.5271 297.3155 -2491.0462 -2297.2229 308102.3660 -2245.1384 -2273.3398 ENERGY: 10880 9377.2236 7869.3958 2109.8965 193.9250 -104221.8429 7212.3447 0.0000 0.0000 24862.3615 -52596.6957 297.2725 -52378.8314 -52377.7341 297.9331 -2021.1346 -1922.3915 308102.3660 -2093.7144 -2096.5971 ENERGY: 10890 9425.7301 7687.3942 2128.7324 211.2560 -104059.4623 7198.5820 0.0000 0.0000 24833.2374 -52574.5302 296.9243 -52355.2817 -52359.3908 297.3702 -2084.6269 -2048.9361 308102.3660 -1913.0047 -1923.9772 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10900 9358.8978 7819.5778 2118.6115 225.3284 -104137.3409 7134.2357 0.0000 0.0000 24850.1350 -52630.5546 297.1264 -52410.1244 -52416.5497 297.0263 -2317.4812 -2352.1787 308102.3660 -2262.2685 -2255.5503 ENERGY: 10910 9346.4247 7671.5373 2128.3559 225.6979 -104186.8033 7215.6962 0.0000 0.0000 25000.8686 -52598.2226 298.9286 -52383.3769 -52368.9932 297.5116 -1931.4625 -1953.9917 308102.3660 -2192.1863 -2164.7561 ENERGY: 10920 9371.3463 7858.6810 2141.4042 191.9465 -104277.4159 7341.1306 0.0000 0.0000 24807.5981 -52565.3090 296.6177 -52345.0927 -52352.9264 298.0651 -2118.7579 -1992.9764 308102.3660 -1967.4348 -1942.5383 ENERGY: 10930 9408.8569 7712.2737 2152.4995 202.2439 -104079.6983 7378.5384 0.0000 0.0000 24754.3233 -52470.9627 295.9808 -52254.6138 -52248.4972 296.2910 -2351.4560 -2040.4249 308102.3660 -2034.9878 -2022.3241 ENERGY: 10940 9351.5720 7833.5877 2110.3426 244.4441 -104223.2029 7313.8902 0.0000 0.0000 24899.3876 -52469.9786 297.7153 -52253.7440 -52247.0358 296.8222 -2251.0768 -1854.8518 308102.3660 -1944.1298 -1953.9175 ENERGY: 10950 9341.5409 7787.9230 2121.7317 239.2680 -104066.6811 7304.5240 0.0000 0.0000 24816.8182 -52454.8752 296.7280 -52237.9793 -52233.4097 297.0377 -2283.3731 -1872.0846 308102.3660 -1798.8171 -1805.3055 ENERGY: 10960 9304.3803 7847.9687 2101.2395 220.0526 -104144.4472 7265.5615 0.0000 0.0000 24972.9686 -52432.2758 298.5950 -52216.6494 -52205.9932 298.0490 -2491.3980 -2184.3616 308102.3660 -2063.1628 -2080.7808 ENERGY: 10970 9312.6365 7711.7607 2110.5339 232.2482 -103959.1228 7190.5170 0.0000 0.0000 24939.0749 -52462.3516 298.1898 -52246.8030 -52235.5339 297.8050 -2194.5992 -1949.0208 308102.3660 -2082.6155 -2082.0672 ENERGY: 10980 9277.7630 7809.5471 2101.5520 218.0120 -103915.8424 7129.6209 0.0000 0.0000 24879.6185 -52499.7288 297.4789 -52283.3152 -52274.1234 296.7833 -2060.3648 -1943.8147 308102.3660 -1887.6943 -1903.6634 ENERGY: 10990 9361.3202 7759.4075 2096.5933 242.0000 -103929.7141 7143.0527 0.0000 0.0000 24801.2221 -52526.1183 296.5415 -52309.4787 -52300.3872 296.5150 -2274.2987 -2211.0235 308102.3660 -2123.9555 -2113.3010 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11000 9393.4645 7683.2108 2112.3508 209.7030 -103890.9143 7157.3051 0.0000 0.0000 24805.1793 -52529.7009 296.5888 -52312.4797 -52305.3279 296.1714 -1949.5271 -1905.1763 308102.3660 -2088.3780 -2084.9677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 11000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 11000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 11000 ========================================== WallClock: 692.378997 CPUTime: 404.430000 Memory: 38761 kB