Charm++> cpu topology info is being gathered! Charm++> 1 unique compute nodes detected! Info: NAMD CVS for Linux-x86_64 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 Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60100 for net-linux-x86_64 Info: Built Thu Sep 17 10:51:31 CST 2009 by chencong on sgi Info: 1 NAMD CVS Linux-x86_64 2 cl1n001 chencong Info: Running on 2 processors. Info: Charm++/Converse parallel runtime startup completed at 0.00350499 s Info: 1.62486 MB of memory in use based on CmiMemoryUsage Info: Changed directory to glucose-water-10 Info: Configuration file is glucose-water-10-npt.conf TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 36.73 0 0 Info: PERIODIC CELL BASIS 2 0 47.842 0 Info: PERIODIC CELL BASIS 3 0 0 59.338 Info: PERIODIC CELL CENTER 18.2819 24.0488 29.609 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCE STRATEGY New Load Balancers -- ASB Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 20 Info: MAX PAIR PARTITIONS 8 Info: SELF PARTITION ATOMS 154 Info: SELF2 PARTITION ATOMS 154 Info: PAIR PARTITION ATOMS 318 Info: PAIR2 PARTITION ATOMS 637 Info: MIN ATOMS PER PATCH 100 Info: INITIAL TEMPERATURE 300 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 SCALE FACTOR 1 Info: DCD FILENAME glucose-water-10-300.dcd Info: DCD FREQUENCY 250 Info: DCD FIRST STEP 250 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME glucose-water-10-300.xst Info: XST FREQUENCY 250 Info: VELOCITY DCD FILENAME glucose-water-10-300.veldcd Info: VELOCITY DCD FREQUENCY 1000 Info: VELOCITY DCD FIRST STEP 1000 Info: OUTPUT FILENAME glucose-water-10-300 Info: RESTART FILENAME glucose-water-10-300.restart Info: RESTART FREQUENCY 500 Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 13.5 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 10 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 26 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 300 Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 100 FS Info: DECAY TIME IS 50 FS Info: PISTON TEMPERATURE IS 300 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS 0 0 0 Info: CELL FLUCTUATION IS ISOTROPIC 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 64 64 Info: PME MAXIMUM GRID SPACING 1.5 Info: Attempting to read FFTW data from FFTW_NAMD_CVS_Linux-x86_64.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_CVS_Linux-x86_64.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: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 50 Info: RANDOM NUMBER SEED 12345678 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB Solute2Solvent-10.pdb Info: STRUCTURE FILE Solute2Solvent-10.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all36_carb.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 99 BONDS Info: 250 ANGLES Info: 694 DIHEDRAL Info: 4 IMPROPER Info: 0 CROSSTERM Info: 44 VDW Info: 0 VDW_PAIRS Info: TIME FOR READING PSF FILE: 0.0452719 Info: TIME FOR READING PDB FILE: 0.024668 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 9261 ATOMS Info: 6254 BONDS Info: 3427 ANGLES Info: 660 DIHEDRALS Info: 0 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 9141 RIGID BONDS Info: 18642 DEGREES OF FREEDOM Info: 3127 HYDROGEN GROUPS Info: TOTAL MASS = 55973.9 amu Info: TOTAL CHARGE = 7.82311e-07 e Info: MASS DENSITY = 0.891418 g/cm^3 Info: ATOM DENSITY = 0.0888167 atoms/A^3 Info: ***************************** Info: Info: Entering startup at 0.149638 s, 4.06676 MB of memory in use Info: Startup phase 0 took 0.0343399 s, 4.06685 MB of memory in use Info: Startup phase 1 took 0.047904 s, 5.21385 MB of memory in use Info: Startup phase 2 took 0.0359969 s, 5.2878 MB of memory in use Info: PATCH GRID IS 1 (PERIODIC) BY 1 (PERIODIC) BY 2 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.0961213 0.0525154 -0.0773916 Info: LARGEST PATCH (0) HAS 4644 ATOMS Info: CREATING 270 COMPUTE OBJECTS Info: Startup phase 3 took 0.0280051 s, 6.38806 MB of memory in use Info: PME using 2 and 2 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 1 Info: PME TRANS LOCATIONS: 0 1 Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 4 took 0.0279989 s, 7.42474 MB of memory in use Info: Startup phase 5 took 0.0400031 s, 6.80055 MB of memory in use LDB: Measuring processor speeds ... Done. Info: Startup phase 6 took 1.23235 s, 6.80489 MB of memory in use Info: CREATING 270 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 2.64698e-23 AT 11.9138 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 1.40436e-16 AT 11.9138 Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 4.10282e-22 AT 11.9138 Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 3.56912e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.86076e-32 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 6.75473e-14 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.62223e-32 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 2.12237e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 4.1359e-25 AT 11.8295 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.56853e-15 AT 11.9138 Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 3.87741e-26 AT 11.9138 Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 5.97409e-16 AT 11.9138 Info: Startup phase 7 took 0.03984 s, 7.37932 MB of memory in use Info: Startup phase 8 took 0.00022316 s, 7.63182 MB of memory in use Info: Finished startup at 1.6363 s, 7.63182 MB of memory in use TCL: Minimizing for 1000 steps PRESSURE: 0 4.92508e+12 -1.72649e+12 3.84782e+12 -1.72649e+12 6.95473e+11 -1.3063e+12 3.84782e+12 -1.3063e+12 3.21172e+12 GPRESSURE: 0 4.92508e+12 -1.72649e+12 3.84782e+12 -1.72649e+12 6.95472e+11 -1.3063e+12 3.84782e+12 -1.3063e+12 3.21172e+12 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 71243.9221 16814.5318 348.2546 0.0000 -29158.1720 9999999999.9999 0.0000 0.0000 0.0000 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 0.0000 9999999999.9999 9999999999.9999 104270.9078 9999999999.9999 9999999999.9999 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 90 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 1.21377e+10 -3.95758e+09 8.86243e+09 -3.95758e+09 2.42791e+09 -2.94688e+09 8.86243e+09 -2.94688e+09 7.94786e+09 GPRESSURE: 1 1.21371e+10 -3.95778e+09 8.86225e+09 -3.95747e+09 2.4274e+09 -2.94697e+09 8.86238e+09 -2.94699e+09 7.94771e+09 ENERGY: 1 71327.0843 16911.1460 348.8609 0.0000 -29627.7163 2814728615.1121 0.0000 0.0000 0.0000 2814787574.4869 0.0000 2814787574.4869 2814787574.4869 0.0000 7504502279.7417 7504083096.4268 104270.9078 7504502279.7417 7504083096.4268 MINIMIZER SLOWLY MOVING 70 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 2 2.6079e+08 -6.41606e+07 1.68428e+08 -6.41606e+07 1.35695e+08 -4.43077e+06 1.68428e+08 -4.43077e+06 2.22039e+08 GPRESSURE: 2 2.60255e+08 -6.45418e+07 1.6808e+08 -6.39096e+07 1.35134e+08 -4.41927e+06 1.68305e+08 -4.47851e+06 2.21994e+08 ENERGY: 2 71747.3452 17052.4344 350.7879 0.0000 -29809.7519 77339143.3144 0.0000 0.0000 0.0000 77398484.1300 0.0000 77398484.1300 77398484.1300 0.0000 206174466.1478 205794237.7416 104270.9078 206174466.1478 205794237.7416 MINIMIZER SLOWLY MOVING 49 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 3 2.39722e+07 -4.62242e+06 7.5131e+06 -4.62242e+06 1.20788e+07 2.12327e+06 7.5131e+06 2.12327e+06 2.69251e+07 GPRESSURE: 3 2.3408e+07 -4.92783e+06 7.205e+06 -4.32151e+06 1.15829e+07 2.16824e+06 7.34461e+06 2.07307e+06 2.6834e+07 ENERGY: 3 72242.5741 17171.8210 350.5715 0.0000 -29831.9338 7888543.7246 0.0000 0.0000 0.0000 7948476.7573 0.0000 7948476.7573 7948476.7573 0.0000 20992036.3962 20608296.9347 104270.9078 20992036.3962 20608296.9347 MINIMIZER SLOWLY MOVING 31 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 4 3.60105e+06 264890 1.0055e+06 264890 4.84097e+06 1.55406e+06 1.0055e+06 1.55406e+06 5.67592e+06 GPRESSURE: 4 3.16698e+06 86178.1 881475 613157 4.44108e+06 1.58608e+06 881926 1.57019e+06 5.76875e+06 ENERGY: 4 73016.9596 17284.8051 352.1536 0.0000 -29889.2066 1782028.9271 0.0000 0.0000 0.0000 1842793.6388 0.0000 1842793.6388 1842793.6388 0.0000 4705979.7019 4458938.6055 104270.9078 4705979.7019 4458938.6055 MINIMIZER SLOWLY MOVING 13 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 5 1.76171e+06 215809 13255.9 215809 2.67788e+06 461639 13255.9 461639 3.34305e+06 GPRESSURE: 5 1.34301e+06 -127984 -150566 454058 2.34413e+06 494675 -120178 463691 3.40931e+06 ENERGY: 5 73431.9547 17347.4810 355.1041 0.0000 -29906.4343 990521.1933 0.0000 0.0000 0.0000 1051749.2989 0.0000 1051749.2989 1051749.2989 0.0000 2594211.6178 2365482.0056 104270.9078 2594211.6178 2365482.0056 MINIMIZER SLOWLY MOVING 8 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 6 1.50451e+06 190272 -92580.2 190272 2.45604e+06 302823 -92580.2 302823 2.50108e+06 GPRESSURE: 6 1.28098e+06 101935 -278128 371505 2.28293e+06 311978 -181887 342047 2.6059e+06 ENERGY: 6 73649.6392 17337.6228 351.5999 0.0000 -29901.6859 825590.3435 0.0000 0.0000 0.0000 887027.5196 0.0000 887027.5196 887027.5196 0.0000 2153879.6750 2056604.5476 104270.9078 2153879.6750 2056604.5476 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.55673e+12 TO 1.55673e+09 PRESSURE: 7 551099 77973.1 -77853.3 77973.1 708564 9390.63 -77853.3 9390.63 709922 GPRESSURE: 7 539697 66916.9 -50772.3 63241 721180 11546.8 -64961.2 17435.8 722750 ENERGY: 7 76253.1780 17677.8386 353.6335 0.0000 -29838.2404 265894.1935 0.0000 0.0000 0.0000 330340.6031 0.0000 330340.6031 330340.6031 0.0000 656528.2428 661208.9270 104270.9078 656528.2428 661208.9270 PRESSURE: 8 455419 62444.6 -148935 62444.6 480110 -11886.3 -148935 -11886.3 443633 GPRESSURE: 8 498690 86341.4 -106528 45481.2 565431 -1585.99 -157014 4891.93 441558 ENERGY: 8 79979.4697 18097.5998 357.1729 0.0000 -29753.4283 193518.0660 0.0000 0.0000 0.0000 262198.8801 0.0000 262198.8801 262198.8801 0.0000 459720.8299 501892.9338 104270.9078 459720.8299 501892.9338 PRESSURE: 9 1.71786e+06 62712.6 -1.46633e+06 62712.6 607861 66.6997 -1.46633e+06 66.6997 1.7835e+06 GPRESSURE: 9 1.8576e+06 81250 -1.38151e+06 61309.5 785986 -5780.99 -1.63624e+06 198082 1.70012e+06 ENERGY: 9 90851.6065 19349.6268 366.5095 0.0000 -29579.5664 537885.3381 0.0000 0.0000 0.0000 618873.5145 0.0000 618873.5145 618873.5145 0.0000 1369742.6333 1447902.7975 104270.9078 1369742.6333 1447902.7975 LINE MINIMIZER BRACKET: DX 1e-06 2e-06 DU -68141.7 356675 DUDX -1.64206e+11 -1.60814e+09 1.1872e+11 PRESSURE: 10 477798 62022 -178152 62022 467995 -16453.5 -178152 -16453.5 437694 GPRESSURE: 10 537933 99607.6 -129570 51066.2 569570 -5419.4 -195313 286.753 431548 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 80860.3858 18193.5734 358.3359 0.0000 -29735.8956 194344.3028 0.0000 0.0000 0.0000 264020.7023 0.0000 264020.7023 264020.7023 0.0000 461162.3186 513016.9561 104270.9078 461162.3186 513016.9561 LINE MINIMIZER BRACKET: DX 1e-06 2e-07 DU -68141.7 1821.82 DUDX -1.64206e+11 -1.60814e+09 1.9909e+10 PRESSURE: 11 457043 62367.1 -151513 62367.1 478596 -12326.5 -151513 -12326.5 442432 GPRESSURE: 11 501825 87469.7 -108572 45914.2 565448 -1965.69 -160403 4491.13 439984 ENERGY: 11 80065.5181 18106.9223 357.2775 0.0000 -29751.6774 193410.0743 0.0000 0.0000 0.0000 262188.1148 0.0000 262188.1148 262188.1148 0.0000 459356.9836 502418.7428 104270.9078 459356.9836 502418.7428 LINE MINIMIZER BRACKET: DX 2e-08 1.8e-07 DU -10.7653 1832.59 DUDX -1.60814e+09 5.31245e+08 1.9909e+10 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.40621e+11 TO 1.40621e+08 PRESSURE: 12 269474 57084.2 -60987.9 57084.2 340773 -2792.27 -60987.9 -2792.27 317585 GPRESSURE: 12 264696 46581.7 -38497.8 40893.3 358028 190.935 -48712.4 162.794 324216 ENERGY: 12 79877.2588 18034.0566 356.3943 0.0000 -29765.3012 137208.0527 0.0000 0.0000 0.0000 205710.4612 0.0000 205710.4612 205710.4612 0.0000 309277.3130 315646.3273 104270.9078 309277.3130 315646.3273 PRESSURE: 13 278143 48526.5 -71600.9 48526.5 315532 -413.578 -71600.9 -413.578 288525 GPRESSURE: 13 265756 56487.1 -30735.8 39997.8 325143 11990.8 -56501.5 -11737.9 278615 ENERGY: 13 79778.0019 17978.2063 355.7398 0.0000 -29767.7950 131536.9952 0.0000 0.0000 0.0000 199881.1482 0.0000 199881.1482 199881.1482 0.0000 294066.6625 289838.3098 104270.9078 294066.6625 289838.3098 PRESSURE: 14 1.18879e+06 151966 -525204 151966 802368 -172733 -525204 -172733 507864 GPRESSURE: 14 1.13322e+06 221342 -380819 131156 833686 -82617.7 -492445 -220337 420830 ENERGY: 14 79864.2482 17936.3995 355.3499 0.0000 -29756.5157 333657.6243 0.0000 0.0000 0.0000 402057.1062 0.0000 402057.1062 402057.1062 0.0000 833005.7014 795911.8839 104270.9078 833005.7014 795911.8839 LINE MINIMIZER BRACKET: DX 1e-06 2e-06 DU -5829.31 202176 DUDX -1.95085e+10 7.6006e+09 5.69061e+10 PRESSURE: 15 265727 52533.5 -63956 52533.5 316036 -1116.25 -63956 -1116.25 292333 GPRESSURE: 15 256391 52337.6 -32984.9 42515.1 325638 6116.1 -49975 -7104.82 290489 ENERGY: 15 79797.1086 17991.7143 355.9025 0.0000 -29767.8716 130516.5843 0.0000 0.0000 0.0000 198893.4382 0.0000 198893.4382 198893.4382 0.0000 291365.2437 290839.5865 104270.9078 291365.2437 290839.5865 LINE MINIMIZER BRACKET: DX 7.17027e-07 2.82973e-07 DU -6817.02 987.71 DUDX -1.95085e+10 -3.67196e+08 7.6006e+09 PRESSURE: 16 266576 52190.5 -64541.4 52190.5 315742 -1038.48 -64541.4 -1038.48 291801 GPRESSURE: 16 256991 52665.8 -32820.4 42346.3 325264 6577.76 -50474.6 -7481.41 289317 ENERGY: 16 79794.8756 17990.2771 355.8854 0.0000 -29767.8882 130520.2866 0.0000 0.0000 0.0000 198893.4365 0.0000 198893.4365 198893.4365 0.0000 291372.9490 290524.0544 104270.9078 291372.9490 290524.0544 LINE MINIMIZER BRACKET: DX 2.82973e-08 2.54675e-07 DU -0.00170133 987.712 DUDX -3.67196e+08 3.68751e+08 7.6006e+09 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.86224e+10 TO 1.86224e+07 PRESSURE: 17 214081 63709.3 -52312 63709.3 280603 -5194.21 -52312 -5194.21 266634 GPRESSURE: 17 207565 56359.2 -30914.5 53917.3 288106 -2865.98 -40483.8 -6334.77 269720 ENERGY: 17 79726.0423 17986.5573 356.0484 0.0000 -29773.9608 116462.3939 0.0000 0.0000 0.0000 184757.0811 0.0000 184757.0811 184757.0811 0.0000 253772.4931 255130.3043 104270.9078 253772.4931 255130.3043 PRESSURE: 18 185171 65659.9 -48768.2 65659.9 256266 -6495.43 -48768.2 -6495.43 247747 GPRESSURE: 18 180174 55075.4 -32966.3 56596.7 262480 -6441.72 -38537.8 -5289.44 252932 ENERGY: 18 79667.7171 17984.0873 356.1853 0.0000 -29778.1260 107481.6954 0.0000 0.0000 0.0000 175711.5590 0.0000 175711.5590 175711.5590 0.0000 229728.0787 231862.0320 104270.9078 229728.0787 231862.0320 PRESSURE: 19 155575 63508.6 -52940.5 63508.6 220254 -7267.41 -52940.5 -7267.41 222408 GPRESSURE: 19 152379 50840.4 -41671.1 56008.7 225141 -8747 -45248.7 -4500.31 227424 ENERGY: 19 79582.7219 17983.1063 356.3971 0.0000 -29781.7247 96175.4761 0.0000 0.0000 0.0000 164315.9767 0.0000 164315.9767 164315.9767 0.0000 199412.0670 201647.9831 104270.9078 199412.0670 201647.9831 PRESSURE: 20 245292 68555.2 -181684 68555.2 171116 -17771.8 -181684 -17771.8 302531 GPRESSURE: 20 250926 47960.6 -166296 63058.9 174045 -20053.2 -182947 -7318.77 299102 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 79545.2427 17997.1110 356.6707 0.0000 -29773.2625 111360.9747 0.0000 0.0000 0.0000 179486.7367 0.0000 179486.7367 179486.7367 0.0000 239646.1702 241357.5158 104270.9078 239646.1702 241357.5158 LINE MINIMIZER BRACKET: DX 2e-06 4e-06 DU -11395.6 15170.8 DUDX -7.5873e+09 -3.98671e+09 1.50684e+10 PRESSURE: 21 151483 62202.3 -61380.5 62202.3 205319 -7643.72 -61380.5 -7643.72 216989 GPRESSURE: 21 149299 48830.8 -50589.6 55328.1 209806 -9427.46 -54992.9 -4342.84 220840 ENERGY: 21 79555.8419 17984.6861 356.4819 0.0000 -29781.4400 93148.7284 0.0000 0.0000 0.0000 161264.2984 0.0000 161264.2984 161264.2984 0.0000 191263.6084 193315.0186 104270.9078 191263.6084 193315.0186 LINE MINIMIZER BRACKET: DX 1.02494e-06 2.97506e-06 DU -3051.68 18222.4 DUDX -3.98671e+09 -1.82789e+09 1.50684e+10 PRESSURE: 22 152329 61892.7 -65857.8 61892.7 200720 -7853.96 -65857.8 -7853.96 216999 GPRESSURE: 22 150581 48182.1 -55000.9 55196.6 205085 -9719.19 -59965 -4275.58 220330 ENERGY: 22 79549.4534 17985.5248 356.5075 0.0000 -29781.0493 92689.9904 0.0000 0.0000 0.0000 160800.4268 0.0000 160800.4268 160800.4268 0.0000 190016.0229 191998.9255 104270.9078 190016.0229 191998.9255 LINE MINIMIZER BRACKET: DX 3.4189e-07 2.63317e-06 DU -463.872 18686.3 DUDX -1.82789e+09 -8.56235e+08 1.50684e+10 PRESSURE: 23 153960 61726.2 -70115.8 61726.2 197297 -8070.1 -70115.8 -8070.1 217863 GPRESSURE: 23 152605 47687.7 -59124.1 55157.9 201567 -9994.44 -64642.8 -4213.25 220740 ENERGY: 23 79545.4256 17986.2760 356.5264 0.0000 -29780.6490 92580.9302 0.0000 0.0000 0.0000 160688.5092 0.0000 160688.5092 160688.5092 0.0000 189706.6006 191637.4341 104270.9078 189706.6006 191637.4341 LINE MINIMIZER BRACKET: DX 2.63317e-07 2.36985e-06 DU -111.918 18798.2 DUDX -8.56235e+08 2.88613e+07 1.50684e+10 PRESSURE: 24 153754 61739.5 -69653.4 61739.5 197635 -8045.87 -69653.4 -8045.87 217738 GPRESSURE: 24 152357 47737 -58678.7 55158.8 201914 -9964.41 -64136.6 -4219.97 220663 ENERGY: 24 79545.7933 17986.1968 356.5246 0.0000 -29780.6927 92581.1794 0.0000 0.0000 0.0000 160689.0013 0.0000 160689.0013 160689.0013 0.0000 189708.9010 191644.8736 104270.9078 189708.9010 191644.8736 LINE MINIMIZER BRACKET: DX 2.63317e-08 2.36985e-06 DU -0.492109 18798.2 DUDX -6.59814e+07 2.88613e+07 1.50684e+10 PRESSURE: 25 153897 61730.2 -69974.6 61730.2 197399 -8062.68 -69974.6 -8062.68 217824 GPRESSURE: 25 152529 47702.7 -58988.1 55158.1 201672 -9985.26 -64488.3 -4215.3 220716 ENERGY: 25 79545.5364 17986.2518 356.5259 0.0000 -29780.6624 92580.7426 0.0000 0.0000 0.0000 160688.3943 0.0000 160688.3943 160688.3943 0.0000 189706.6081 191638.9992 104270.9078 189706.6081 191638.9992 LINE MINIMIZER BRACKET: DX 1.83405e-08 7.99122e-09 DU -0.607036 0.114927 DUDX -6.59814e+07 -77393.9 2.88613e+07 LINE MINIMIZER REDUCING GRADIENT FROM 9.36168e+09 TO 9.36168e+06 PRESSURE: 26 122721 60007.6 -56833.3 60007.6 179850 -7052.9 -56833.3 -7052.9 189199 GPRESSURE: 26 121240 48480.7 -46283.5 53370.8 183716 -9329.18 -50392.8 -4018.66 192788 ENERGY: 26 79350.5269 17976.4435 356.1526 0.0000 -29785.3109 82934.7895 0.0000 0.0000 0.0000 150832.6015 0.0000 150832.6015 150832.6015 0.0000 163923.0769 165914.5940 104270.9078 163923.0769 165914.5940 PRESSURE: 27 102414 58555.6 -50931.6 58555.6 164136 -6122.1 -50931.6 -6122.1 168411 GPRESSURE: 27 101239 48620.1 -40374.6 51838.8 167631 -8766.23 -43899.1 -3347.34 172393 ENERGY: 27 79168.6135 17969.2058 355.7981 0.0000 -29789.0468 75854.9822 0.0000 0.0000 0.0000 143559.5528 0.0000 143559.5528 143559.5528 0.0000 144986.7794 147087.3860 104270.9078 144986.7794 147087.3860 PRESSURE: 28 75844.7 56364.6 -46942.9 56364.6 137373 -4575 -46942.9 -4575 138387 GPRESSURE: 28 75550.5 48483.6 -35923.8 49447.2 140254 -7941.12 -39093.5 -1867.81 142813 ENERGY: 28 78844.4718 17963.1473 355.1809 0.0000 -29794.2866 65478.1820 0.0000 0.0000 0.0000 132846.6953 0.0000 132846.6953 132846.6953 0.0000 117201.7640 119539.3135 104270.9078 117201.7640 119539.3135 PRESSURE: 29 44177.5 53990.9 -45619.9 53990.9 98097.5 -2600.55 -45619.9 -2600.55 99297.6 GPRESSURE: 29 45367.6 48585.2 -33505.6 46483.6 100287 -7219.28 -36670.5 -218.685 104132 ENERGY: 29 78366.3210 17982.9327 354.5343 0.0000 -29798.1834 51826.9542 0.0000 0.0000 0.0000 118732.5587 0.0000 118732.5587 118732.5587 0.0000 80524.1936 83262.2961 104270.9078 80524.1936 83262.2961 PRESSURE: 30 13030.6 53673.2 -43301.3 53673.2 55158.1 -1704.46 -43301.3 -1704.46 58517.2 GPRESSURE: 30 15836.5 50784.9 -30492.3 43812.1 57194.1 -8581.22 -33698.4 -1913.66 63512.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 78216.5930 18116.0299 356.0602 0.0000 -29789.6159 37810.7413 0.0000 0.0000 0.0000 104709.8085 0.0000 104709.8085 104709.8085 0.0000 42235.2708 45514.2605 104270.9078 42235.2708 45514.2605 PRESSURE: 31 -5261.59 58184.3 -34232.9 58184.3 36945 -7701.85 -34232.9 -7701.85 38698.6 GPRESSURE: 31 -979.8 51893.2 -37390.3 39379 36057.4 -34490.9 -27432.4 -18454.6 47627.3 ENERGY: 31 81739.7358 18681.3860 364.1181 0.0000 -29733.1744 32206.7403 0.0000 0.0000 0.0000 103258.8058 0.0000 103258.8058 103258.8058 0.0000 23460.6749 27568.2927 104270.9078 23460.6749 27568.2927 PRESSURE: 32 126448 126869 -43508.7 126869 312758 -207566 -43508.7 -207566 211894 GPRESSURE: 32 102311 105715 -89050.9 17392.9 556264 -291145 58102.7 -481187 302031 ENERGY: 32 105694.0087 20487.1598 378.6675 0.0000 -29532.1470 111145.1983 0.0000 0.0000 0.0000 208172.8874 0.0000 208172.8874 208172.8874 0.0000 217033.2540 320201.9535 104270.9078 217033.2540 320201.9535 LINE MINIMIZER BRACKET: DX 2.02058e-05 4.04115e-05 DU -1451 104914 DUDX -7.80165e+08 5.14925e+08 6.78718e+09 PRESSURE: 33 -1433.57 55545.9 -38271.8 55545.9 37684.3 -3335.34 -38271.8 -3335.34 41227.3 GPRESSURE: 33 2693.96 52138.5 -30965 41212.9 38735.8 -17294.6 -30117.2 -8310.87 47732.9 ENERGY: 33 79532.4235 18387.1213 360.1433 0.0000 -29763.2704 32328.1440 0.0000 0.0000 0.0000 100844.5617 0.0000 100844.5617 100844.5617 0.0000 25826.0022 29720.9061 104270.9078 25826.0022 29720.9061 LINE MINIMIZER BRACKET: DX 1.13394e-05 8.86638e-06 DU -3865.25 2414.24 DUDX -7.80165e+08 2.83391e+07 5.14925e+08 PRESSURE: 34 -507.726 55322.2 -38822.5 55322.2 38504.3 -3036.53 -38822.5 -3036.53 42120.5 GPRESSURE: 34 3500.45 52147.7 -30539.2 41484 39763.4 -15842.9 -30453.5 -7436.97 48383.1 ENERGY: 34 79325.9162 18354.4615 359.6853 0.0000 -29766.5595 32575.7900 0.0000 0.0000 0.0000 100849.2935 0.0000 100849.2935 100849.2935 0.0000 26705.6716 30548.9549 104270.9078 26705.6716 30548.9549 LINE MINIMIZER BRACKET: DX 1.13394e-06 8.86638e-06 DU -4.73182 2414.24 DUDX -3.698e+07 2.83391e+07 5.14925e+08 LINE MINIMIZER REDUCING GRADIENT FROM 1.54048e+09 TO 1.54048e+06 PRESSURE: 35 -10418 45927 -38404.7 45927 22273.9 -689.261 -38404.7 -689.261 27616.6 GPRESSURE: 35 -2721.83 43004.6 -26761.1 38490.7 28645.9 -3053.08 -30024.4 2625.41 39052.9 ENERGY: 35 78158.2605 18288.7537 359.3611 0.0000 -29777.9338 27319.9766 0.0000 0.0000 0.0000 94348.4181 0.0000 94348.4181 94348.4181 0.0000 13157.5155 21658.9757 104270.9078 13157.5155 21658.9757 PRESSURE: 36 -14414.9 42440.6 -37682.8 42440.6 15722.7 893.692 -37682.8 893.692 21574.3 GPRESSURE: 36 -5887.05 39356.8 -26389.7 36778.7 22936.3 -351.624 -29459.2 5857.33 33930.6 ENERGY: 36 77060.8184 18227.6052 359.0573 0.0000 -29789.9129 25077.7776 0.0000 0.0000 0.0000 90935.3456 0.0000 90935.3456 90935.3456 0.0000 7627.3468 16993.2903 104270.9078 7627.3468 16993.2903 PRESSURE: 37 -16631.6 39389.4 -36497.4 39389.4 9683.02 2734.99 -36497.4 2734.99 16388.4 GPRESSURE: 37 -7583.26 36717.8 -26078.8 34905.6 17647.4 1423.16 -28731.2 8266.27 28749.4 ENERGY: 37 75078.5443 18118.2757 358.5834 0.0000 -29815.5986 23095.6390 0.0000 0.0000 0.0000 86835.4438 0.0000 86835.4438 86835.4438 0.0000 3146.5794 12937.8568 104270.9078 3146.5794 12937.8568 PRESSURE: 38 -6569.4 36073.4 -37986.5 36073.4 5991.2 4579.51 -37986.5 4579.51 13837.2 GPRESSURE: 38 7640.02 38882 -31704.3 33013 16493.3 3430.99 -31798.4 9023.97 27176.5 ENERGY: 38 71976.5272 17948.5578 358.6164 0.0000 -29872.9087 23138.9657 0.0000 0.0000 0.0000 83549.7583 0.0000 83549.7583 83549.7583 0.0000 4419.6747 17103.2709 104270.9078 4419.6747 17103.2709 PRESSURE: 39 92765.7 -5321.21 -81732.4 -5321.21 37752.4 29452 -81732.4 29452 34001.6 GPRESSURE: 39 125964 20676.6 -81885 -16975.6 39472.9 40568.4 -85238.5 23211.8 57040.3 ENERGY: 39 69321.0204 17799.9908 362.2035 0.0000 -29973.8763 41930.2087 0.0000 0.0000 0.0000 99439.5471 0.0000 99439.5471 99439.5471 0.0000 54839.8618 74158.9629 104270.9078 54839.8618 74158.9629 LINE MINIMIZER BRACKET: DX 2.54949e-05 5.09898e-05 DU -3285.69 15889.8 DUDX -2.45332e+08 2.59074e+06 6.55275e+08 PRESSURE: 40 -8790.89 36425.8 -37396.6 36425.8 6045.3 4428.01 -37396.6 4428.01 13786.8 GPRESSURE: 40 4215.78 38082 -30178.1 33233.1 16272 3229.85 -30895.9 9176.13 26813.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 72234.4349 17962.6532 358.5445 0.0000 -29866.9296 22894.4083 0.0000 0.0000 0.0000 83583.1113 0.0000 83583.1113 83583.1113 0.0000 3680.3879 15767.0331 104270.9078 3680.3879 15767.0331 LINE MINIMIZER BRACKET: DX 2.54949e-06 5.09898e-05 DU -33.353 15889.8 DUDX -2.83834e+07 2.59074e+06 6.55275e+08 PRESSURE: 41 -6808.53 36110.9 -37920.6 36110.9 5993.72 4563.79 -37920.6 4563.79 13828.8 GPRESSURE: 41 7268.84 38793.9 -31535.5 33038.4 16469.3 3409.03 -31697.8 9042.21 27132.9 ENERGY: 41 72001.7912 17949.9386 358.6085 0.0000 -29872.3105 23111.4775 0.0000 0.0000 0.0000 83549.5053 0.0000 83549.5053 83549.5053 0.0000 4337.9848 16957.0137 104270.9078 4337.9848 16957.0137 LINE MINIMIZER BRACKET: DX 2.29454e-06 2.54949e-07 DU -33.606 0.252997 DUDX -2.83834e+07 -606557 2.59074e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.12283e+08 TO 812283 PRESSURE: 42 -23805.9 32249.9 -29701 32249.9 5128.66 5835.85 -29701 5835.85 8393.16 GPRESSURE: 42 -16714.1 31488.7 -19458.7 34878.7 11067.3 2518.75 -20451.8 9814.73 18340.6 ENERGY: 42 67184.7535 17629.0649 359.6513 0.0000 -29926.1527 19317.2918 0.0000 0.0000 0.0000 74564.6088 0.0000 74564.6088 74564.6088 0.0000 -3428.0201 4231.2736 104270.9078 -3428.0201 4231.2736 PRESSURE: 43 -24659 25622.1 -28526.8 25622.1 22966.5 14645.1 -28526.8 14645.1 10810 GPRESSURE: 43 -26628.4 29571.6 -13415.6 76652.7 2033.26 -17896.5 520.667 7470.95 7354.81 ENERGY: 43 62960.3907 17320.8361 360.6452 0.0000 -29992.6168 20966.2645 0.0000 0.0000 0.0000 71615.5197 0.0000 71615.5197 71615.5197 0.0000 3039.1616 -5746.7711 104270.9078 3039.1616 -5746.7711 PRESSURE: 44 12363.5 142313 18062.5 142313 428076 160071 18062.5 160071 65141.4 GPRESSURE: 44 121773 88300.7 -37627.5 484440 261247 -57947.4 145720 103999 -3068.13 ENERGY: 44 56290.2230 16756.6935 361.9393 0.0000 -30145.2211 81813.3038 0.0000 0.0000 0.0000 125076.9385 0.0000 125076.9385 125076.9385 0.0000 168526.9886 126650.4862 104270.9078 168526.9886 126650.4862 LINE MINIMIZER BRACKET: DX 1.93942e-05 3.87884e-05 DU -2949.09 53461.4 DUDX -2.92043e+08 4.9336e+07 5.40743e+08 PRESSURE: 45 -24664.5 26571.5 -28564.1 26571.5 18498.1 12654.7 -28564.1 12654.7 10045.9 GPRESSURE: 45 -25049.9 29675.3 -14362.9 65205.2 4369.69 -12271.7 -4595.13 8282.94 9865.27 ENERGY: 45 63445.8086 17357.7985 360.5324 0.0000 -29984.0246 20400.5841 0.0000 0.0000 0.0000 71580.6990 0.0000 71580.6990 71580.6990 0.0000 1293.1897 -3604.9812 104270.9078 1293.1897 -3604.9812 LINE MINIMIZER BRACKET: DX 1.70187e-05 2.37549e-06 DU -2983.91 34.8206 DUDX -2.92043e+08 -1.80746e+07 4.9336e+07 PRESSURE: 46 -24663 26310.2 -28552.7 26310.2 19632.1 13164.8 -28552.7 13164.8 10238.8 GPRESSURE: 46 -25478.8 29644.3 -14105.3 68063.7 3788 -13674.8 -3303.56 8084.66 9229.78 ENERGY: 46 63310.8957 17347.5697 360.5639 0.0000 -29986.3867 20541.8825 0.0000 0.0000 0.0000 71574.5251 0.0000 71574.5251 71574.5251 0.0000 1735.9844 -4153.6867 104270.9078 1735.9844 -4153.6867 LINE MINIMIZER BRACKET: DX 6.55855e-07 1.71963e-06 DU -6.17397 40.9946 DUDX -1.80746e+07 -613961 4.9336e+07 LINE MINIMIZER REDUCING GRADIENT FROM 2.80009e+09 TO 2.80009e+06 PRESSURE: 47 -24678.4 26904.8 -23764 26904.8 3174.26 6132.16 -23764 6132.16 7554.76 GPRESSURE: 47 -15759.3 24328.7 -16231.7 20737.1 15360.7 9090.97 -18145.5 12050.6 17109.8 ENERGY: 47 58147.9401 16892.6858 362.6228 0.0000 -30142.6584 17222.5186 0.0000 0.0000 0.0000 62483.1089 0.0000 62483.1089 62483.1089 0.0000 -4649.7975 5570.3967 104270.9078 -4649.7975 5570.3967 PRESSURE: 48 -22970 23295.5 -21121.5 23295.5 4276.11 7430.06 -21121.5 7430.06 10631 GPRESSURE: 48 -13896.2 20556.5 -13849.2 16878.5 17428.4 10724.2 -15251.9 12993.3 19125.7 ENERGY: 48 54470.7887 16506.3802 363.0113 0.0000 -30286.3713 17325.2413 0.0000 0.0000 0.0000 58379.0503 0.0000 58379.0503 58379.0503 0.0000 -2687.6134 7552.6240 104270.9078 -2687.6134 7552.6240 PRESSURE: 49 -13678.4 18846.8 -11962.3 18846.8 11440.5 11772.7 -11962.3 11772.7 25282.2 GPRESSURE: 49 6804.07 2626.5 -5232.48 9758.8 24994.1 17169 -10417.6 21068.3 41574.5 ENERGY: 49 51525.3856 15867.6453 361.3083 0.0000 -30552.8049 20845.4184 0.0000 0.0000 0.0000 58046.9527 0.0000 58046.9527 58046.9527 0.0000 7681.4343 24457.5649 104270.9078 7681.4343 24457.5649 LDB: ============= START OF LOAD BALANCING ============== 26.0113 LDB: ============== END OF LOAD BALANCING =============== 26.0115 PRESSURE: 50 6.40845e+07 2.00041e+07 9.43624e+06 2.00041e+07 6.39838e+06 2.94439e+06 9.43624e+06 2.94439e+06 1.72019e+06 GPRESSURE: 50 6.43593e+07 1.95011e+07 9.55194e+06 2.00867e+07 6.14358e+06 3.00458e+06 9.49593e+06 3.03202e+06 1.78328e+06 Info: Initial time: 2 CPUs 0.485415 s/step 2.80912 days/ns 12.5015 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 63742.5314 15312.9647 359.1012 0.0000 -31197.6855 9047272.8900 0.0000 0.0000 0.0000 9095489.8019 0.0000 9095489.8019 9095489.8019 0.0000 24067675.4639 24095377.7226 104270.9078 24067675.4639 24095377.7226 LINE MINIMIZER BRACKET: DX 2.83749e-05 5.67499e-05 DU -332.098 9.03744e+06 DUDX -2.29097e+08 2.85404e+08 8.38798e+09 PRESSURE: 51 -20694.5 20031.6 -17071.3 20031.6 7050.76 9359.57 -17071.3 9359.57 15070 GPRESSURE: 51 -6753.76 12916 -12023 12776.1 21035.1 12938.2 -16082.7 19341.5 27716.3 ENERGY: 51 52200.5650 16144.2143 362.2377 0.0000 -30423.2685 18172.1367 0.0000 0.0000 0.0000 56455.8852 0.0000 56455.8852 56455.8852 0.0000 475.4216 13999.2094 104270.9078 475.4216 13999.2094 LINE MINIMIZER BRACKET: DX 1.47464e-05 1.36286e-05 DU -1923.17 1591.07 DUDX -2.29097e+08 -1.73459e+07 2.85404e+08 PRESSURE: 52 -20311.3 19808.6 -16689.3 19808.6 7387.18 9535.76 -16689.3 9535.76 15780.4 GPRESSURE: 52 -5924.04 12209.8 -11667.3 12335.1 21501.5 13243.5 -15865.7 19702.1 28714.9 ENERGY: 52 52071.1590 16114.8590 362.1189 0.0000 -30435.9065 18335.7039 0.0000 0.0000 0.0000 56447.9344 0.0000 56447.9344 56447.9344 0.0000 952.0879 14764.1187 104270.9078 952.0879 14764.1187 LINE MINIMIZER BRACKET: DX 1.36286e-06 1.22657e-05 DU -7.95084 1599.02 DUDX -1.73459e+07 5.80338e+06 2.85404e+08 PRESSURE: 53 -20410.9 19862.9 -16785.6 19862.9 7301.88 9491.04 -16785.6 9491.04 15597.8 GPRESSURE: 53 -6136.63 12388.4 -11760.1 12443.9 21385.3 13166 -15925.3 19615.4 28460.9 ENERGY: 53 52102.1442 16122.1164 362.1480 0.0000 -30432.7508 18293.2988 0.0000 0.0000 0.0000 56446.9566 0.0000 56446.9566 56446.9566 0.0000 829.5952 14569.8594 104270.9078 829.5952 14569.8594 LINE MINIMIZER BRACKET: DX 1.02304e-06 3.3982e-07 DU -8.92865 0.977809 DUDX -1.73459e+07 -39303.1 5.80338e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.99084e+08 TO 399084 PRESSURE: 54 -22492.9 23824.2 -11836.1 23824.2 -8863.91 3863.86 -11836.1 3863.86 4800.08 GPRESSURE: 54 -9313.63 17567.4 -9082.58 18012.9 2794.29 8671.2 -10703.4 10362.6 17882.8 ENERGY: 54 47085.6420 15630.9892 366.7268 0.0000 -30554.9698 13968.9055 0.0000 0.0000 0.0000 46497.2937 0.0000 46497.2937 46497.2937 0.0000 -8852.2337 3787.8304 104270.9078 -8852.2337 3787.8304 PRESSURE: 55 -15581.4 25853.2 -6075.31 25853.2 -1468.14 12602.9 -6075.31 12602.9 12700.8 GPRESSURE: 55 361.521 17574.5 -467.636 20650.7 8850.81 19824.3 -4522.23 18081.2 29424.6 ENERGY: 55 43309.1968 15242.8924 369.2480 0.0000 -30684.6837 16294.6400 0.0000 0.0000 0.0000 44531.2935 0.0000 44531.2935 44531.2935 0.0000 -1449.5617 12878.9847 104270.9078 -1449.5617 12878.9847 PRESSURE: 56 155120 366228 212093 366228 1.3692e+06 796505 212093 796505 476316 GPRESSURE: 56 196014 277771 236734 365051 1.31322e+06 818420 208410 783110 500845 ENERGY: 56 39811.0685 14738.6429 370.2290 0.0000 -30948.5056 266755.2823 0.0000 0.0000 0.0000 290726.7171 0.0000 290726.7171 290726.7171 0.0000 666880.0564 670026.7575 104270.9078 666880.0564 670026.7575 LINE MINIMIZER BRACKET: DX 5.08724e-05 0.000101745 DU -1966 246195 DUDX -1.11123e+08 7.91579e+07 1.38248e+09 PRESSURE: 57 -19743.5 24536.6 -9039.83 24536.6 -6992.22 7367.39 -9039.83 7367.39 7727.65 GPRESSURE: 57 -5724.81 17152.5 -5885.2 18993.2 3922.44 13209.1 -7945.82 13055.6 22220.7 ENERGY: 57 44434.8329 15362.2654 368.4986 0.0000 -30641.2884 14585.4065 0.0000 0.0000 0.0000 44109.7149 0.0000 44109.7149 44109.7149 0.0000 -6336.0299 6806.1070 104270.9078 -6336.0299 6806.1070 LINE MINIMIZER BRACKET: DX 3.37806e-05 1.70918e-05 DU -2387.58 421.579 DUDX -1.11123e+08 -1.92658e+07 7.91579e+07 PRESSURE: 58 -19112.2 24727.8 -8546.67 24727.8 -6159.81 8219.43 -8546.67 8219.43 8531.79 GPRESSURE: 58 -4830.95 17151.4 -5109.98 19242 4643.5 14275 -7403.76 13841.3 23362.7 ENERGY: 58 44175.4061 15335.0701 368.6896 0.0000 -30650.8540 14839.4741 0.0000 0.0000 0.0000 44067.7860 0.0000 44067.7860 44067.7860 0.0000 -5580.0719 7725.0992 104270.9078 -5580.0719 7725.0992 LINE MINIMIZER BRACKET: DX 3.74775e-06 1.3344e-05 DU -41.9289 463.507 DUDX -1.92658e+07 -2.74054e+06 7.91579e+07 PRESSURE: 59 -18858 24806.9 -8353.94 24806.9 -5819.63 8557.07 -8353.94 8557.07 8851.8 GPRESSURE: 59 -4466.86 17160.1 -4791.3 19344 4941.74 14698.9 -7187.95 14157.4 23819.7 ENERGY: 59 44084.7362 15325.5271 368.7535 0.0000 -30654.2550 14943.6350 0.0000 0.0000 0.0000 44068.3968 0.0000 44068.3968 44068.3968 0.0000 -5275.2667 8098.1759 104270.9078 -5275.2667 8098.1759 LINE MINIMIZER BRACKET: DX 3.74775e-06 1.3344e-06 DU -41.9289 0.610787 DUDX -1.92658e+07 -2.74054e+06 3.7087e+06 PRESSURE: 60 -19005.3 24761 -8465.26 24761 -6017.05 8361.75 -8465.26 8361.75 8666.61 GPRESSURE: 60 -4678.13 17154.5 -4976.4 19284.8 4768.44 14453.6 -7312.84 13974.2 23555.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 44136.4498 15330.9725 368.7172 0.0000 -30652.3120 14883.1673 0.0000 0.0000 0.0000 44066.9949 0.0000 44066.9949 44066.9949 0.0000 -5451.9165 7881.7987 104270.9078 -5451.9165 7881.7987 LINE MINIMIZER BRACKET: DX 5.71715e-07 7.6269e-07 DU -0.791166 1.40195 DUDX -2.74054e+06 -16207.9 3.7087e+06 LINE MINIMIZER REDUCING GRADIENT FROM 3.72123e+08 TO 372123 PRESSURE: 61 -16342.2 22598.4 -7552.52 22598.4 -11106.8 3225.25 -7552.52 3225.25 4603.06 GPRESSURE: 61 -3711.34 15576.1 -4981.8 18007.7 -1080.66 7800.59 -6189.32 8187.76 17933.3 ENERGY: 61 39005.5723 14848.2588 369.1430 0.0000 -30763.8547 13163.3841 0.0000 0.0000 0.0000 36622.5036 0.0000 36622.5036 36622.5036 0.0000 -7615.3389 4380.4472 104270.9078 -7615.3389 4380.4472 PRESSURE: 62 -13247.1 20784.9 -6922.27 20784.9 -9265.07 4204.63 -6922.27 4204.63 6360.94 GPRESSURE: 62 -1602.97 13468.2 -5139.02 16769 -46.724 8187.77 -5442.59 8757.06 19387.5 ENERGY: 62 34830.6400 14419.9869 368.7810 0.0000 -30871.3971 13286.1687 0.0000 0.0000 0.0000 32034.1794 0.0000 32034.1794 32034.1794 0.0000 -5383.7497 5912.6185 104270.9078 -5383.7497 5912.6185 PRESSURE: 63 11722.1 -22676.7 -47784.3 -22676.7 98014.7 110241 -47784.3 110241 119818 GPRESSURE: 63 21564.5 -38163.8 -53716.3 -21157.3 115421 130193 -41545.2 126312 151265 ENERGY: 63 28888.2476 13832.0681 366.1779 0.0000 -31139.9381 43105.0868 0.0000 0.0000 0.0000 55051.6423 0.0000 55051.6423 55051.6423 0.0000 76518.2201 96083.6609 104270.9078 76518.2201 96083.6609 LINE MINIMIZER BRACKET: DX 3.1705e-05 6.34099e-05 DU -4588.32 23017.5 DUDX -1.7498e+08 -1.12352e+08 2.32274e+09 PRESSURE: 64 -12392.4 20326.4 -6890.43 20326.4 -8305.58 4910.18 -6890.43 4910.18 7331.38 GPRESSURE: 64 -857.68 12807.3 -5248.32 16459.5 677.288 8844.83 -5346.19 9404.05 20448.5 ENERGY: 64 33974.4937 14328.8369 368.5978 0.0000 -30899.2836 13493.9948 0.0000 0.0000 0.0000 31266.6396 0.0000 31266.6396 31266.6396 0.0000 -4455.5511 6756.0282 104270.9078 -4455.5511 6756.0282 LINE MINIMIZER BRACKET: DX 7.49374e-06 5.59162e-05 DU -767.54 23785 DUDX -1.12352e+08 -9.1573e+07 2.32274e+09 PRESSURE: 65 -11706.9 19926.5 -6945.41 19926.5 -7320.62 5691.24 -6945.41 5691.24 8346.36 GPRESSURE: 65 -226.1 12218.4 -5404.87 16177.3 1480.02 9625.79 -5345.51 10161.1 21582.5 ENERGY: 65 33363.6593 14266.0290 368.4370 0.0000 -30921.0446 13731.6869 0.0000 0.0000 0.0000 30808.7677 0.0000 30808.7677 30808.7677 0.0000 -3560.3805 7612.1445 104270.9078 -3560.3805 7612.1445 LINE MINIMIZER BRACKET: DX 5.59162e-06 5.03246e-05 DU -457.872 24242.9 DUDX -9.1573e+07 -7.1316e+07 2.32274e+09 PRESSURE: 66 -11041.5 19488.5 -7088.19 19488.5 -6136.99 6679.67 -7088.19 6679.67 9578.19 GPRESSURE: 66 406.121 11577.7 -5644.02 15853.8 2502.46 10654.2 -5430.89 11152.1 22972.4 ENERGY: 66 32832.3225 14214.7409 368.2751 0.0000 -30941.3354 14033.2288 0.0000 0.0000 0.0000 30507.2320 0.0000 30507.2320 30507.2320 0.0000 -2533.4315 8627.0014 104270.9078 -2533.4315 8627.0014 LINE MINIMIZER BRACKET: DX 5.03246e-06 4.52921e-05 DU -301.536 24544.4 DUDX -7.1316e+07 -4.74158e+07 2.32274e+09 PRESSURE: 67 -10388.7 18991.8 -7331.08 18991.8 -4723.19 7907.79 -7331.08 7907.79 11056.8 GPRESSURE: 67 1037.25 10866.7 -5986.61 15470.9 3783.04 11966.6 -5613.35 12413.3 24651.3 ENERGY: 67 32368.0353 14173.1243 368.1155 0.0000 -30960.1313 14404.7725 0.0000 0.0000 0.0000 30353.9163 0.0000 30353.9163 30353.9163 0.0000 -1351.6982 9823.8554 104270.9078 -1351.6982 9823.8554 LINE MINIMIZER BRACKET: DX 4.52921e-06 4.07629e-05 DU -153.316 24697.7 DUDX -4.74158e+07 -1.89486e+07 2.32274e+09 PRESSURE: 68 -9741.72 18417.3 -7686.09 18417.3 -3051.44 9404.82 -7686.09 9404.82 12809.3 GPRESSURE: 68 1668.38 10068.1 -6451.22 15013.1 5356.19 13596.4 -5902.66 13978 26650 ENERGY: 68 31961.3312 14138.6827 367.9609 0.0000 -30977.4391 14852.0997 0.0000 0.0000 0.0000 30342.6355 0.0000 30342.6355 30342.6355 0.0000 5.3743 11224.8424 104270.9078 5.3743 11224.8424 LINE MINIMIZER BRACKET: DX 4.07629e-06 3.66866e-05 DU -11.2808 24709 DUDX -1.89486e+07 1.49963e+07 2.32274e+09 PRESSURE: 69 -10022.9 18677.9 -7517.11 18677.9 -3811.94 8718.87 -7517.11 8718.87 12011.7 GPRESSURE: 69 1393.67 10427.3 -6233.04 15222.4 4633.9 12846.4 -5763.1 13258.1 25739.4 ENERGY: 69 32131.6945 14152.9425 368.0274 0.0000 -30970.0917 14647.8600 0.0000 0.0000 0.0000 30330.4328 0.0000 30330.4328 30330.4328 0.0000 -607.7040 10588.9853 104270.9078 -607.7040 10588.9853 LINE MINIMIZER BRACKET: DX 2.35567e-06 1.72062e-06 DU -23.4835 12.2027 DUDX -1.89486e+07 -501382 1.49963e+07 PRESSURE: 70 -9995.36 18653.1 -7532.66 18653.1 -3739.71 8783.7 -7532.66 8783.7 12087.5 GPRESSURE: 70 1420.57 10393 -6253.31 15202.6 4702.06 12917.1 -5775.83 13326 25825.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 32114.5713 14151.5003 368.0209 0.0000 -30970.8237 14667.2040 0.0000 0.0000 0.0000 30330.4727 0.0000 30330.4727 30330.4727 0.0000 -549.1986 10649.4705 104270.9078 -549.1986 10649.4705 LINE MINIMIZER BRACKET: DX 2.35567e-06 1.72062e-07 DU -23.4835 0.0398788 DUDX -1.89486e+07 -501382 966129 LINE MINIMIZER REDUCING GRADIENT FROM 3.21192e+08 TO 321192 PRESSURE: 71 -10330.8 16454.8 -6357.64 16454.8 -8752.11 4022.03 -6357.64 4022.03 9545.87 GPRESSURE: 71 -239.572 13084.9 -5435.73 12728.4 2734.46 6945.6 -5313.25 9577.17 22264.7 ENERGY: 71 28140.5377 13712.4946 366.1117 0.0000 -31128.0707 12951.4978 0.0000 0.0000 0.0000 24042.5712 0.0000 24042.5712 24042.5712 0.0000 -3179.0272 8253.1838 104270.9078 -3179.0272 8253.1838 PRESSURE: 72 -8048.28 14313.6 -5571.64 14313.6 -8341.16 3371.63 -5571.64 3371.63 11236.5 GPRESSURE: 72 1400.5 12502.3 -5220.69 10934.9 4087.85 5951.24 -5060.42 9577.1 23666.4 ENERGY: 72 25030.5886 13353.5098 363.1586 0.0000 -31286.8579 12959.0058 0.0000 0.0000 0.0000 20419.4049 0.0000 20419.4049 20419.4049 0.0000 -1717.6553 9718.2607 104270.9078 -1717.6553 9718.2607 PRESSURE: 73 884.385 8859.07 -4786.65 8859.07 -4094.92 2193.31 -4786.65 2193.31 16531.4 GPRESSURE: 73 8784.31 9749.61 -8242.79 6818.27 10765.5 4553.58 -6290.56 11718.5 29540.6 ENERGY: 73 21254.9363 12667.4316 354.9324 0.0000 -31594.4019 14758.7338 0.0000 0.0000 0.0000 17441.6322 0.0000 17441.6322 17441.6322 0.0000 4440.3005 16363.4767 104270.9078 4440.3005 16363.4767 PRESSURE: 74 236154 1318.44 -108327 1318.44 140340 -86133.3 -108327 -86133.3 185456 GPRESSURE: 74 222053 40067.1 -213295 46373.2 250012 -62943.8 -230348 -83013.6 243832 ENERGY: 74 23767.8968 11917.1214 349.8953 0.0000 -32212.8024 84555.8055 0.0000 0.0000 0.0000 88377.9166 0.0000 88377.9166 88377.9166 0.0000 187316.6033 238632.2230 104270.9078 187316.6033 238632.2230 LINE MINIMIZER BRACKET: DX 5.94297e-05 0.000118859 DU -2977.77 70936.3 DUDX -9.79159e+07 1.0253e+07 2.03808e+09 PRESSURE: 75 -475.371 9519.59 -4736.11 9519.59 -4815.68 2379.23 -4736.11 2379.23 15820.1 GPRESSURE: 75 7674.94 10071.4 -7520.95 7301.31 9696.28 4690.82 -5891.04 11337.8 28632.1 ENERGY: 75 21484.9161 12723.0971 355.7876 0.0000 -31564.0502 14426.3983 0.0000 0.0000 0.0000 17426.1490 0.0000 17426.1490 17426.1490 0.0000 3509.6923 15334.4336 104270.9078 3509.6923 15334.4336 LINE MINIMIZER BRACKET: DX 5.34868e-05 5.94297e-06 DU -2993.26 15.4832 DUDX -9.79159e+07 -4.77641e+06 1.0253e+07 PRESSURE: 76 -54.0674 9310.11 -4746.4 9310.11 -4594.1 2321.38 -4746.4 2321.38 16041.5 GPRESSURE: 76 8019.19 9968.02 -7737.74 7147.78 10026.1 4645.94 -6007.94 11455.3 28911.3 ENERGY: 76 21406.8354 12704.7589 355.5082 0.0000 -31573.8765 14528.2221 0.0000 0.0000 0.0000 17421.4480 0.0000 17421.4480 17421.4480 0.0000 3797.7842 15652.2134 104270.9078 3797.7842 15652.2134 LINE MINIMIZER BRACKET: DX 1.92273e-06 4.02024e-06 DU -4.70095 20.1842 DUDX -4.77641e+06 -86509.1 1.0253e+07 LINE MINIMIZER REDUCING GRADIENT FROM 1.16421e+08 TO 116421 PRESSURE: 77 -3103.61 9197.84 -5035.2 9197.84 -3472.91 3971.95 -5035.2 3971.95 9247.52 GPRESSURE: 77 5531.17 9142.48 -6395.18 6923.5 10192.9 5003.3 -4947.21 9786.45 19279.6 ENERGY: 77 18620.1310 12231.1122 348.5492 0.0000 -31753.1240 12770.2749 0.0000 0.0000 0.0000 12216.9433 0.0000 12216.9433 12216.9433 0.0000 890.3297 11667.9193 104270.9078 890.3297 11667.9193 PRESSURE: 78 -3150.4 8893.32 -4075.03 8893.32 1775.99 4268.83 -4075.03 4268.83 10404.5 GPRESSURE: 78 5696.61 8446.64 -5101.94 6567.1 14701.6 4582.99 -3668.81 8923.94 19750.1 ENERGY: 78 16964.6663 11895.7915 346.4078 0.0000 -31929.3155 13162.1855 0.0000 0.0000 0.0000 10439.7356 0.0000 10439.7356 10439.7356 0.0000 3010.0373 13382.7861 104270.9078 3010.0373 13382.7861 PRESSURE: 79 9406.31 3338.75 7359.42 3338.75 34992.9 -9231.95 7359.42 -9231.95 32530 GPRESSURE: 79 18327 1652.58 9785.27 -412.142 49272.8 -11911 7594.55 -6714.57 43189.3 ENERGY: 79 16837.2184 11564.3486 349.6396 0.0000 -32283.3857 21633.0957 0.0000 0.0000 0.0000 18100.9165 0.0000 18100.9165 18100.9165 0.0000 25643.0766 36929.6941 104270.9078 25643.0766 36929.6941 LINE MINIMIZER BRACKET: DX 7.68546e-05 0.000153709 DU -1777.21 7661.18 DUDX -4.05984e+07 -5.77714e+06 1.64122e+08 PRESSURE: 80 -2918.24 8813.01 -3755.88 8813.01 3422.53 4178.67 -3755.88 4178.67 10907.1 GPRESSURE: 80 5925.71 8303.71 -4816.8 6464.34 16290.2 4449.44 -3357.41 8639.86 20114.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 16766.3840 11847.0208 346.8646 0.0000 -31964.4651 13411.4288 0.0000 0.0000 0.0000 10407.2332 0.0000 10407.2332 10407.2332 0.0000 3803.7915 14110.1868 104270.9078 3803.7915 14110.1868 LINE MINIMIZER BRACKET: DX 1.53709e-05 0.000138338 DU -32.5024 7693.68 DUDX -5.77714e+06 1.61033e+06 1.64122e+08 PRESSURE: 81 -2975.75 8831.64 -3828.52 8831.64 3046.3 4204.92 -3828.52 4204.92 10789.6 GPRESSURE: 81 5870.34 8335.11 -4879.84 6488.16 15924.1 4482.22 -3426.49 8706.78 20027.9 ENERGY: 81 16805.5732 11857.0673 346.7268 0.0000 -31956.8670 13352.0935 0.0000 0.0000 0.0000 10404.5938 0.0000 10404.5938 10404.5938 0.0000 3620.0645 13940.7776 104270.9078 3620.0645 13940.7776 LINE MINIMIZER BRACKET: DX 1.20483e-05 3.32256e-06 DU -35.1418 2.63934 DUDX -5.77714e+06 -18856.3 1.61033e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.04826e+08 TO 104826 PRESSURE: 82 -4775.99 8909.58 -4896.41 8909.58 -2152.1 4255.12 -4896.41 4255.12 7643.73 GPRESSURE: 82 4553.49 8245.04 -4990.62 6877.03 9035.51 3629.8 -4336.7 6911.75 16434.3 ENERGY: 82 15072.1828 11534.7850 351.0824 0.0000 -32081.3104 11571.3760 0.0000 0.0000 0.0000 6448.1157 0.0000 6448.1157 6448.1157 0.0000 238.5474 10007.7574 104270.9078 238.5474 10007.7574 PRESSURE: 83 -4294.37 8697.82 -4653.81 8697.82 -2843.44 4823.39 -4653.81 4823.39 8391.58 GPRESSURE: 83 5702.61 8101.85 -4138.31 6813.58 7422.93 3876.43 -4199.6 6209.65 17239.1 ENERGY: 83 14123.1148 11289.6769 353.9541 0.0000 -32192.8082 11309.2760 0.0000 0.0000 0.0000 4883.2136 0.0000 4883.2136 4883.2136 0.0000 417.9253 10121.5437 104270.9078 417.9253 10121.5437 PRESSURE: 84 8342.9 9488.59 1240.31 9488.59 -1793.37 4776.77 1240.31 4776.77 19474.8 GPRESSURE: 84 20481.2 10179.1 3643.21 8619.21 9462.93 4448 746.755 5420.61 28533.8 ENERGY: 84 14223.2426 10995.3370 358.3709 0.0000 -32384.1226 14281.9135 0.0000 0.0000 0.0000 7474.7415 0.0000 7474.7415 7474.7415 0.0000 8674.7873 19492.6356 104270.9078 8674.7873 19492.6356 LINE MINIMIZER BRACKET: DX 5.93679e-05 0.000118736 DU -1564.9 2591.53 DUDX -4.1991e+07 -1.18096e+07 7.49698e+07 PRESSURE: 85 -3614.35 8612.62 -4504.65 8612.62 -2800.52 4933.22 -4504.65 4933.22 9187.87 GPRESSURE: 85 6705.69 8148.81 -3857.86 6785.71 7323.95 3980.17 -4184.19 5952.15 18110.5 ENERGY: 85 13966.2784 11220.4864 354.7045 0.0000 -32229.4814 11427.2769 0.0000 0.0000 0.0000 4739.2647 0.0000 4739.2647 4739.2647 0.0000 924.3331 10713.3865 104270.9078 924.3331 10713.3865 LINE MINIMIZER BRACKET: DX 2.08443e-05 9.78915e-05 DU -143.949 2735.48 DUDX -1.18096e+07 -1.99961e+06 7.49698e+07 PRESSURE: 86 -3177.5 8588.05 -4397.74 8588.05 -2758.32 4959.14 -4397.74 4959.14 9673.39 GPRESSURE: 86 7309.75 8205.95 -3697.13 6799.65 7342.68 4017.48 -4156.4 5826.49 18633.9 ENERGY: 86 13922.0813 11189.7951 355.0526 0.0000 -32246.2763 11521.7899 0.0000 0.0000 0.0000 4742.4425 0.0000 4742.4425 4742.4425 0.0000 1245.8576 11095.4477 104270.9078 1245.8576 11095.4477 LINE MINIMIZER BRACKET: DX 2.08443e-05 9.78915e-06 DU -143.949 3.1778 DUDX -1.18096e+07 -1.99961e+06 2.66218e+06 PRESSURE: 87 -3436.48 8600.4 -4462.73 8600.4 -2783.8 4946.51 -4462.73 4946.51 9387.37 GPRESSURE: 87 6954.45 8170.41 -3792.61 6788.8 7326.9 3997.33 -4175.2 5898.3 18326.4 ENERGY: 87 13945.0265 11207.1814 354.8496 0.0000 -32236.7383 11464.7250 0.0000 0.0000 0.0000 4735.0441 0.0000 4735.0441 4735.0441 0.0000 1055.6941 10869.2391 104270.9078 1055.6941 10869.2391 LINE MINIMIZER BRACKET: DX 4.21095e-06 5.5782e-06 DU -4.22056 7.39837 DUDX -1.99961e+06 -4152.11 2.66218e+06 LINE MINIMIZER REDUCING GRADIENT FROM 5.15124e+07 TO 51512.4 PRESSURE: 88 -5088.25 7860.73 -3916.55 7860.73 -3881.69 4907.86 -3916.55 4907.86 6569.08 GPRESSURE: 88 4434.53 7376.61 -3249.92 6236.28 5349.7 4190.18 -3453.37 5527.27 13838.5 ENERGY: 88 12564.7805 10895.2481 356.3757 0.0000 -32249.5670 10248.9437 0.0000 0.0000 0.0000 1815.7810 0.0000 1815.7810 1815.7810 0.0000 -800.2849 7874.2435 104270.9078 -800.2849 7874.2435 PRESSURE: 89 -5422.38 6958.48 -3158.21 6958.48 -4286.74 4543.83 -3158.21 4543.83 5653.81 GPRESSURE: 89 3359.24 6416.7 -2811.83 5493.24 4080.16 4160.43 -2885.5 4823.74 11400.1 ENERGY: 89 11549.7101 10633.3154 356.8456 0.0000 -32265.1135 9616.3246 0.0000 0.0000 0.0000 -108.9178 0.0000 -108.9178 -108.9178 0.0000 -1351.7714 6279.8194 104270.9078 -1351.7714 6279.8194 PRESSURE: 90 -2517.61 4632.58 -281.629 4632.58 -3968.25 2765.91 -281.629 2765.91 7163.12 GPRESSURE: 90 3923.88 3950.52 -2479.14 3885.68 3276.8 3849.31 -1638.67 2610.41 8636.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 10589.1531 10291.0186 357.5676 0.0000 -32297.4544 9639.4279 0.0000 0.0000 0.0000 -1420.2872 0.0000 -1420.2872 -1420.2872 0.0000 225.7546 5278.9790 104270.9078 225.7546 5278.9790 PRESSURE: 91 111972 -21293 128409 -21293 3799.39 -27373 128409 -27373 162318 GPRESSURE: 91 77402.1 -41669.6 48962.6 -15298.1 16712.1 -11300.1 76134.6 -52987.9 68841.4 ENERGY: 91 12673.4809 10254.4486 359.0199 0.0000 -32353.3489 44286.0060 0.0000 0.0000 0.0000 35219.6065 0.0000 35219.6065 35219.6065 0.0000 92696.5574 54318.5204 104270.9078 92696.5574 54318.5204 LINE MINIMIZER BRACKET: DX 0.000139195 0.00027839 DU -1311.37 36639.9 DUDX -2.16348e+07 4.45909e+06 3.68701e+08 PRESSURE: 92 -3414.31 5115.45 -1023.64 5115.45 -4126.93 3206.84 -1023.64 3206.84 6533.21 GPRESSURE: 92 3574.15 4470.68 -2501.31 4183.41 3221.31 3927.96 -1931.14 3125.56 8958.17 ENERGY: 92 10649.4708 10329.4249 357.3472 0.0000 -32292.4443 9494.7493 0.0000 0.0000 0.0000 -1461.4521 0.0000 -1461.4521 -1461.4521 0.0000 -336.0073 5251.2100 104270.9078 -336.0073 5251.2100 LINE MINIMIZER BRACKET: DX 0.000116837 2.23586e-05 DU -1352.53 41.1649 DUDX -2.16348e+07 -661530 4.45909e+06 PRESSURE: 93 -3308.71 5055.6 -935.864 5055.6 -4108.84 3153.59 -935.864 3153.59 6604.09 GPRESSURE: 93 3613.39 4406.6 -2498.2 4145.7 3223.73 3918.52 -1896.35 3063.2 8912.95 ENERGY: 93 10639.4706 10323.9988 357.3745 0.0000 -32293.1114 9509.8026 0.0000 0.0000 0.0000 -1462.4649 0.0000 -1462.4649 -1462.4649 0.0000 -271.1546 5250.0222 104270.9078 -271.1546 5250.0222 LINE MINIMIZER BRACKET: DX 2.95505e-06 1.94036e-05 DU -1.01276 42.1777 DUDX -661530 -22788.6 4.45909e+06 LINE MINIMIZER REDUCING GRADIENT FROM 4.41522e+07 TO 44152.2 PRESSURE: 94 -4167.1 5593.09 -2537.68 5593.09 -3043.38 4122.82 -2537.68 4122.82 3475.64 GPRESSURE: 94 1685.52 4681.42 -2020.95 3922.71 2457.22 3360.52 -2133.72 4131.32 7667.96 ENERGY: 94 9815.0389 9952.0584 359.8216 0.0000 -32271.3203 8432.4457 0.0000 0.0000 0.0000 -3711.9558 0.0000 -3711.9558 -3711.9558 0.0000 -1244.9470 3936.9005 104270.9078 -1244.9470 3936.9005 PRESSURE: 95 -2936.27 4839.17 -2313.42 4839.17 -238.81 2938.55 -2313.42 2938.55 3993.16 GPRESSURE: 95 1137.88 3895.74 -1528.44 3334.97 3958.73 2206.32 -2020.32 3039.93 7637.63 ENERGY: 95 9941.4268 9707.9024 357.8238 0.0000 -32246.2293 8559.7726 0.0000 0.0000 0.0000 -3679.3037 0.0000 -3679.3037 -3679.3037 0.0000 272.6950 4244.7446 104270.9078 272.6950 4244.7446 LINE MINIMIZER BRACKET: DX 0.000117212 0.000117212 DU -2249.49 32.6521 DUDX -4.41522e+07 -7.15024e+06 7.57849e+06 PRESSURE: 96 -3652.54 5296.89 -2472.5 5296.89 -1877.67 3698.97 -2472.5 3698.97 3577.89 GPRESSURE: 96 1327.01 4351.31 -1785.57 3672.59 2932.69 2907.88 -2098.53 3750.98 7510.15 ENERGY: 96 9764.2187 9817.4645 359.1735 0.0000 -32259.5921 8409.1476 0.0000 0.0000 0.0000 -3909.5878 0.0000 -3909.5878 -3909.5878 0.0000 -650.7705 3923.2842 104270.9078 -650.7705 3923.2842 LINE MINIMIZER BRACKET: DX 5.64084e-05 6.08037e-05 DU -197.632 230.284 DUDX -7.15024e+06 38712.7 7.57849e+06 LINE MINIMIZER REDUCING GRADIENT FROM 2.23925e+07 TO 22392.5 PRESSURE: 97 -3340.63 5104.7 -2884.43 5104.7 -1266.29 4200.3 -2884.43 4200.3 2508.49 GPRESSURE: 97 1049.74 4331.27 -1753.48 3495.4 2569.46 3450.51 -1945.71 4490.06 6384 ENERGY: 97 9191.2095 9598.9210 357.3472 0.0000 -32240.4298 7987.2116 0.0000 0.0000 0.0000 -5105.7406 0.0000 -5105.7406 -5105.7406 0.0000 -699.4777 3334.4033 104270.9078 -699.4777 3334.4033 PRESSURE: 98 -2630.09 4848.91 -3047.41 4848.91 -264.714 4190.3 -3047.41 4190.3 2437.18 GPRESSURE: 98 980.756 4197.64 -1734.08 3340.96 2670.55 3510.15 -1889.39 4661.94 5986.82 ENERGY: 98 8764.7391 9404.3686 357.2973 0.0000 -32221.0720 7829.2581 0.0000 0.0000 0.0000 -5865.4088 0.0000 -5865.4088 -5865.4088 0.0000 -152.5419 3212.7071 104270.9078 -152.5419 3212.7071 PRESSURE: 99 -576.739 4303.14 -3401.25 4303.14 2292.95 3607.34 -3401.25 3607.34 3215.11 GPRESSURE: 99 1440.88 3912.54 -1900.87 3066.01 3678.66 3053.99 -2020.01 4400.47 6072.14 ENERGY: 99 8344.7218 9091.7523 357.9399 0.0000 -32181.8396 7899.2150 0.0000 0.0000 0.0000 -6488.2105 0.0000 -6488.2105 -6488.2105 0.0000 1643.7735 3730.5591 104270.9078 1643.7735 3730.5591 LDB: ============= START OF LOAD BALANCING ============== 50.3548 LDB: TIME 50.3555 LOAD: AVG 16.8174 MAX 24.125 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.21385 LDB: TIME 50.3557 LOAD: AVG 16.8174 MAX 16.8358 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 TorusLB 2.21385 LDB: TIME 50.3558 LOAD: AVG 16.8174 MAX 16.8358 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 TorusLB 2.21385 LDB: ============== END OF LOAD BALANCING =============== 50.3597 PRESSURE: 100 6306.83 3617.57 -5304.23 3617.57 10769.9 84.5483 -5304.23 84.5483 6995.33 GPRESSURE: 100 5550.05 3939.96 -3736 3204.37 9912.9 -607.524 -3597.2 1536.78 9305.64 Info: Initial time: 2 CPUs 0.480528 s/step 2.78084 days/ns 13.7326 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 9177.5184 8696.9065 354.3898 0.0000 -32101.5039 9571.9131 0.0000 0.0000 0.0000 -4300.7760 0.0000 -4300.7760 -4300.7760 0.0000 8024.0300 8256.1956 104270.9078 8024.0300 8256.1956 LINE MINIMIZER BRACKET: DX 0.000135544 0.000271089 DU -622.802 2187.43 DUDX -8.78607e+06 -535755 1.78691e+07 PRESSURE: 101 -77.0329 4198.41 -3507.62 4198.41 2891.44 3419.43 -3507.62 3419.43 3454.08 GPRESSURE: 101 1636.57 3867.59 -1980.86 3025.81 4006.39 2885.28 -2081.54 4275.41 6194.42 ENERGY: 101 8328.9275 9040.9771 357.8832 0.0000 -32173.9184 7965.2048 0.0000 0.0000 0.0000 -6480.9257 0.0000 -6480.9257 -6480.9257 0.0000 2089.4961 3945.7925 104270.9078 2089.4961 3945.7925 LINE MINIMIZER BRACKET: DX 0.000135544 2.71089e-05 DU -622.802 7.2848 DUDX -8.78607e+06 -535755 1.07443e+06 PRESSURE: 102 -413.783 4267.9 -3435.02 4267.9 2488.49 3547.62 -3435.02 3547.62 3291.89 GPRESSURE: 102 1501.82 3896.89 -1925.52 3051.49 3782.69 3001.07 -2039.09 4361.69 6109.01 ENERGY: 102 8336.9641 9074.4529 357.9429 0.0000 -32179.2034 7919.2143 0.0000 0.0000 0.0000 -6490.6292 0.0000 -6490.6292 -6490.6292 0.0000 1788.8638 3797.8418 104270.9078 1788.8638 3797.8418 LINE MINIMIZER BRACKET: DX 9.02679e-06 1.80821e-05 DU -2.41865 9.70345 DUDX -535755 -354.551 1.07443e+06 LINE MINIMIZER REDUCING GRADIENT FROM 1.34488e+07 TO 13448.8 PRESSURE: 103 1177.1 3482.38 -3037.37 3482.38 3111.74 3599.89 -3037.37 3599.89 3534.12 GPRESSURE: 103 1506.63 3595.27 -1919.85 2869.17 2985.65 3134.46 -1893.73 4441.48 5009.53 ENERGY: 103 7553.8308 8680.0818 355.6880 0.0000 -32185.0835 7726.5386 0.0000 0.0000 0.0000 -7868.9443 0.0000 -7868.9443 -7868.9443 0.0000 2607.6513 3167.2691 104270.9078 2607.6513 3167.2691 PRESSURE: 104 3532.27 2339.89 -2826.39 2339.89 4927.77 3101.17 -2826.39 3101.17 4399.55 GPRESSURE: 104 1975.49 3290.97 -2137.97 2894.37 3010.97 2729.73 -2114.09 4148.33 4493.39 ENERGY: 104 7094.2536 8339.2029 354.1465 0.0000 -32190.3591 7951.2028 0.0000 0.0000 0.0000 -8451.5534 0.0000 -8451.5534 -8451.5534 0.0000 4286.5308 3159.9475 104270.9078 4286.5308 3159.9475 PRESSURE: 105 10937.1 -1155.51 -3020 -1155.51 14503.3 -764.521 -3020 -764.521 9347.78 GPRESSURE: 105 3571.28 3625.86 -3293.12 6574.6 3906.37 -1478.29 -5421.39 3127.63 6231.26 ENERGY: 105 7124.6847 7866.9336 349.3804 0.0000 -32198.9635 10165.2567 0.0000 0.0000 0.0000 -6692.7081 0.0000 -6692.7081 -6692.7081 0.0000 11596.0848 4569.6358 104270.9078 11596.0848 4569.6358 LINE MINIMIZER BRACKET: DX 0.000132541 0.000265081 DU -582.609 1758.85 DUDX -7.42921e+06 -1.23443e+06 1.59947e+07 PRESSURE: 106 4098.79 2064.49 -2803.11 2064.49 5460.12 2924.2 -2803.11 2924.2 4659.82 GPRESSURE: 106 2101.98 3250.37 -2204.12 2971.84 3080.88 2565.04 -2229.39 4060.07 4467.22 ENERGY: 106 7040.7367 8279.0718 353.6982 0.0000 -32191.3380 8051.4615 0.0000 0.0000 0.0000 -8466.3699 0.0000 -8466.3699 -8466.3699 0.0000 4739.5767 3216.6940 104270.9078 4739.5767 3216.6940 LINE MINIMIZER BRACKET: DX 2.65081e-05 0.000238573 DU -14.8165 1773.66 DUDX -1.23443e+06 125889 1.59947e+07 PRESSURE: 107 4040.61 2092.8 -2805.17 2092.8 5403.85 2943.3 -2805.17 2943.3 4632.23 GPRESSURE: 107 2088.98 3253.97 -2197.18 2962.47 3073.14 2583.11 -2216.53 4069.26 4468.49 ENERGY: 107 7045.5160 8284.9597 353.7440 0.0000 -32191.2401 8040.5018 0.0000 0.0000 0.0000 -8466.5187 0.0000 -8466.5187 -8466.5187 0.0000 4692.2312 3210.2049 104270.9078 4692.2312 3210.2049 LINE MINIMIZER BRACKET: DX 2.38573e-05 2.65081e-06 DU -14.9653 0.148782 DUDX -1.23443e+06 -12740.9 125889 LINE MINIMIZER REDUCING GRADIENT FROM 2.10649e+07 TO 21064.9 PRESSURE: 108 4009.7 2695.09 -3333.31 2695.09 3501.46 3415.79 -3333.31 3415.79 4821.28 GPRESSURE: 108 2563.85 2761.96 -3103.62 2023.14 2308.56 3293.79 -2378.2 3776.21 3622.93 ENERGY: 108 6820.7222 7933.5678 350.1651 0.0000 -32241.3731 7624.1062 0.0000 0.0000 0.0000 -9512.8119 0.0000 -9512.8119 -9512.8119 0.0000 4110.8165 2831.7762 104270.9078 4110.8165 2831.7762 PRESSURE: 109 4638.8 2460.73 -3612.66 2460.73 3010.5 3342.65 -3612.66 3342.65 5317.01 GPRESSURE: 109 2907.96 2274.47 -3781.04 1677.89 1782.72 3258.69 -2885.28 3423.46 3287.81 ENERGY: 109 7029.2106 7683.1471 346.1814 0.0000 -32290.0432 7634.6572 0.0000 0.0000 0.0000 -9596.8469 0.0000 -9596.8469 -9596.8469 0.0000 4322.1033 2659.4987 104270.9078 4322.1033 2659.4987 PRESSURE: 110 6550.86 1566.84 -3873.17 1566.84 2745.33 3007.15 -3873.17 3007.15 7034.4 GPRESSURE: 110 4235.39 633.585 -5684.34 675.427 1882.81 2984.28 -4129.09 2470.02 3467.56 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 8636.2888 7483.2873 341.5143 0.0000 -32383.5098 8300.5566 0.0000 0.0000 0.0000 -7621.8627 0.0000 -7621.8627 -7621.8627 0.0000 5443.5337 3195.2531 104270.9078 5443.5337 3195.2531 LINE MINIMIZER BRACKET: DX 9.26111e-05 0.000185222 DU -84.035 1974.98 DUDX -5.05377e+06 3.01049e+06 1.86218e+07 PRESSURE: 111 4371.62 2570.95 -3508.23 2570.95 3170.12 3380.25 -3508.23 3380.25 5108.28 GPRESSURE: 111 2759.42 2467.36 -3506.12 1805.01 1958.42 3285.81 -2675.87 3564.7 3385.55 ENERGY: 111 6899.0965 7766.9094 347.7131 0.0000 -32271.5062 7606.1735 0.0000 0.0000 0.0000 -9651.6137 0.0000 -9651.6137 -9651.6137 0.0000 4216.6739 2701.1318 104270.9078 4216.6739 2701.1318 LINE MINIMIZER BRACKET: DX 5.70301e-05 3.5581e-05 DU -138.802 54.7668 DUDX -5.05377e+06 55946.6 3.01049e+06 PRESSURE: 112 4331.2 2586.88 -3491.19 2586.88 3197.87 3385.72 -3491.19 3385.72 5076.89 GPRESSURE: 112 2737.68 2497.31 -3464.06 1825.27 1989.77 3289.27 -2643.68 3586.69 3404.55 ENERGY: 112 6883.9883 7781.7953 347.9609 0.0000 -32268.5157 7604.2133 0.0000 0.0000 0.0000 -9650.5578 0.0000 -9650.5578 -9650.5578 0.0000 4201.9887 2710.6682 104270.9078 4201.9887 2710.6682 LINE MINIMIZER BRACKET: DX 5.70301e-06 3.5581e-05 DU -1.05586 54.7668 DUDX -426497 55946.6 3.01049e+06 PRESSURE: 113 4366.89 2572.83 -3506.26 2572.83 3173.31 3380.9 -3506.26 3380.9 5104.61 GPRESSURE: 113 2756.87 2470.85 -3501.21 1807.36 1962.02 3286.23 -2672.12 3567.26 3387.71 ENERGY: 113 6897.2615 7768.6160 347.7419 0.0000 -32271.1593 7605.9080 0.0000 0.0000 0.0000 -9651.6320 0.0000 -9651.6320 -9651.6320 0.0000 4214.9361 2702.1986 104270.9078 4214.9361 2702.1986 LINE MINIMIZER BRACKET: DX 5.04129e-06 6.61717e-07 DU -1.07417 0.018308 DUDX -426497 147.15 55946.6 LINE MINIMIZER REDUCING GRADIENT FROM 1.13613e+07 TO 11361.3 PRESSURE: 114 2322.45 2462.05 -3279.04 2462.05 1981.5 3214.29 -3279.04 3214.29 4313.81 GPRESSURE: 114 1962.5 2014.93 -2850.14 1461.79 957.733 2931.88 -2332.96 3413.61 3483.26 ENERGY: 114 6739.8208 7483.7057 345.3149 0.0000 -32373.4212 7161.4310 0.0000 0.0000 0.0000 -10643.1488 0.0000 -10643.1488 -10643.1488 0.0000 2872.5893 2134.4994 104270.9078 2872.5893 2134.4994 PRESSURE: 115 1233.07 2197.8 -3233.39 2197.8 1508.36 2759.5 -3233.39 2759.5 4190.31 GPRESSURE: 115 1566.84 1794.54 -2639.99 1257.72 587.807 2376.87 -2209.75 2804.42 4128.59 ENERGY: 115 6802.5420 7258.0630 343.7071 0.0000 -32475.1598 7083.0635 0.0000 0.0000 0.0000 -10987.7841 0.0000 -10987.7841 -10987.7841 0.0000 2310.5786 2094.4137 104270.9078 2310.5786 2094.4137 PRESSURE: 116 913.399 848.549 -3218.59 848.549 3553.46 328.385 -3218.59 328.385 6764.17 GPRESSURE: 116 1434.15 1713.79 -2762.56 1102.27 2032.2 -397.246 -2221.45 -396.804 8207.45 ENERGY: 116 7594.6339 6993.8684 344.7665 0.0000 -32677.1819 8106.7082 0.0000 0.0000 0.0000 -9637.2049 0.0000 -9637.2049 -9637.2049 0.0000 3743.6752 3891.2665 104270.9078 3743.6752 3891.2665 LINE MINIMIZER BRACKET: DX 0.000119561 0.000239121 DU -344.635 1350.58 DUDX -5.46032e+06 -337453 1.36441e+07 PRESSURE: 117 1098.13 2125.55 -3238.64 2125.55 1490.09 2636.95 -3238.64 2636.95 4248.11 GPRESSURE: 117 1520.41 1773.76 -2634.85 1231.16 574.962 2236.65 -2201.73 2628.49 4333.31 ENERGY: 117 6841.5875 7220.3112 343.5319 0.0000 -32495.4487 7106.4592 0.0000 0.0000 0.0000 -10983.5590 0.0000 -10983.5590 -10983.5590 0.0000 2278.7778 2142.8936 104270.9078 2278.7778 2142.8936 LINE MINIMIZER BRACKET: DX 0.000119561 2.39121e-05 DU -344.635 4.22509 DUDX -5.46032e+06 -337453 694122 PRESSURE: 118 1186.06 2174.94 -3234.72 2174.94 1499.34 2720.57 -3234.72 2720.57 4206.01 GPRESSURE: 118 1550.61 1786.94 -2637.18 1248.52 581.343 2332.19 -2206.64 2748.84 4192.65 ENERGY: 118 6814.3790 7245.3989 343.6433 0.0000 -32481.8188 7089.2854 0.0000 0.0000 0.0000 -10989.1121 0.0000 -10989.1121 -10989.1121 0.0000 2297.1374 2108.2003 104270.9078 2297.1374 2108.2003 LINE MINIMIZER BRACKET: DX 7.84722e-06 1.60649e-05 DU -1.32806 5.55315 DUDX -337453 -955.86 694122 LINE MINIMIZER REDUCING GRADIENT FROM 1.00675e+07 TO 10067.5 PRESSURE: 119 -258.648 1682.12 -2657.54 1682.12 925.376 2549.64 -2657.54 2549.64 3673.69 GPRESSURE: 119 854.109 1265.45 -1969.87 709.528 447.308 2238.6 -1650.78 2506 3759.12 ENERGY: 119 6559.3430 6988.0338 345.1401 0.0000 -32611.6715 6884.7056 0.0000 0.0000 0.0000 -11834.4490 0.0000 -11834.4490 -11834.4490 0.0000 1446.8047 1686.8470 104270.9078 1446.8047 1686.8470 PRESSURE: 120 -1486 1090.7 -2039.05 1090.7 922.323 1790.03 -2039.05 1790.03 3975.1 GPRESSURE: 120 295.372 736.102 -1341.37 177.125 912.657 1508.76 -1202.64 1747.8 4102.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 6485.0254 6776.6877 347.3897 0.0000 -32740.8436 6942.0044 0.0000 0.0000 0.0000 -12189.7364 0.0000 -12189.7364 -12189.7364 0.0000 1137.1438 1770.3028 104270.9078 1137.1438 1770.3028 PRESSURE: 121 -3116.73 -1619.23 641.286 -1619.23 9211.01 -8632.09 641.286 -8632.09 15647 GPRESSURE: 121 -386.937 -1365.24 1131.38 -1575.81 9266.16 -9925.75 -24.2012 -7543.89 15947.2 ENERGY: 121 6887.6438 6486.9675 349.7798 0.0000 -32997.0657 9756.8783 0.0000 0.0000 0.0000 -9515.7963 0.0000 -9515.7963 -9515.7963 0.0000 7247.0771 8275.4771 104270.9078 7247.0771 8275.4771 LINE MINIMIZER BRACKET: DX 0.000105593 0.000211186 DU -355.287 2673.94 DUDX -5.8662e+06 -516415 3.91554e+07 PRESSURE: 122 -1705.15 947.884 -1897.13 947.884 1052.01 1504.87 -1897.13 1504.87 4209.09 GPRESSURE: 122 199.029 618.681 -1208.36 63.2908 1130.68 1216.76 -1117.31 1476.59 4332.75 ENERGY: 122 6492.0841 6739.5249 347.3101 0.0000 -32766.5969 7001.8499 0.0000 0.0000 0.0000 -12185.8279 0.0000 -12185.8279 -12185.8279 0.0000 1185.3145 1887.4869 104270.9078 1185.3145 1887.4869 LINE MINIMIZER BRACKET: DX 0.000105593 2.11186e-05 DU -355.287 3.90858 DUDX -5.8662e+06 -516415 919960 PRESSURE: 123 -1567.73 1039.49 -1987.9 1039.49 962.871 1692.39 -1987.9 1692.39 4051.96 GPRESSURE: 123 259.249 693.714 -1293.05 135.902 986.115 1409.33 -1171.3 1654.58 4178.75 ENERGY: 123 6486.7702 6762.8147 347.3725 0.0000 -32750.3267 6961.5673 0.0000 0.0000 0.0000 -12191.8021 0.0000 -12191.8021 -12191.8021 0.0000 1149.0351 1808.0372 104270.9078 1149.0351 1808.0372 LINE MINIMIZER BRACKET: DX 7.77338e-06 1.33452e-05 DU -2.06565 5.97423 DUDX -516415 -10603.9 919960 PRESSURE: 124 -1581.64 1030.54 -1979 1030.54 970.624 1674.82 -1979 1674.82 4066.19 GPRESSURE: 124 253.119 686.349 -1284.69 128.754 999.477 1391.37 -1165.92 1637.84 4192.74 ENERGY: 124 6487.1697 6760.4557 347.3676 0.0000 -32751.9551 6965.2045 0.0000 0.0000 0.0000 -12191.7576 0.0000 -12191.7576 -12191.7576 0.0000 1151.7240 1815.1111 104270.9078 1151.7240 1815.1111 LINE MINIMIZER BRACKET: DX 7.77338e-06 1.33452e-06 DU -2.06565 0.0444737 DUDX -516415 -10603.9 78753.4 PRESSURE: 125 -1569.41 1038.41 -1986.83 1038.41 963.794 1690.28 -1986.83 1690.28 4053.66 GPRESSURE: 125 258.508 692.828 -1292.04 135.041 987.715 1407.18 -1170.65 1652.57 4180.42 ENERGY: 125 6486.8168 6762.5297 347.3719 0.0000 -32750.5234 6962.0018 0.0000 0.0000 0.0000 -12191.8032 0.0000 -12191.8032 -12191.8032 0.0000 1149.3486 1808.8806 104270.9078 1149.3486 1808.8806 LINE MINIMIZER BRACKET: DX 1.61065e-07 1.17345e-06 DU -0.00110984 0.0455835 DUDX -10603.9 140.673 78753.4 LINE MINIMIZER REDUCING GRADIENT FROM 1.54102e+07 TO 15410.2 PRESSURE: 126 -2502.84 636.807 -1267.72 636.807 -491.288 2177.55 -1267.72 2177.55 2351.74 GPRESSURE: 126 -17.9505 247.823 -682.183 -262.752 432.481 1925.23 -817.606 2254.74 2880.51 ENERGY: 126 6362.7170 6521.6894 347.7536 0.0000 -32918.3617 6655.2557 0.0000 0.0000 0.0000 -13030.9460 0.0000 -13030.9460 -13030.9460 0.0000 -214.1287 1098.3458 104270.9078 -214.1287 1098.3458 PRESSURE: 127 -3218.86 97.8629 -678.698 97.8629 -1045.24 2170.15 -678.698 2170.15 1492.71 GPRESSURE: 127 -164.44 -63.0001 -250.742 -567.996 579.061 1771.2 -595.263 2336.52 2491.77 ENERGY: 127 6509.5972 6339.1470 349.3711 0.0000 -33085.1278 6680.1456 0.0000 0.0000 0.0000 -13206.8669 0.0000 -13206.8669 -13206.8669 0.0000 -923.7977 968.7986 104270.9078 -923.7977 968.7986 PRESSURE: 128 -3587.62 -831.124 -715.253 -831.124 1318.42 2209.95 -715.253 2209.95 1292.34 GPRESSURE: 128 -110.642 722.421 -1074.79 -34.6611 2581.65 58.3203 -386.355 1441.02 3490.57 ENERGY: 128 7616.5956 6149.6180 353.1264 0.0000 -33415.5324 7745.8350 0.0000 0.0000 0.0000 -11550.3574 0.0000 -11550.3574 -11550.3574 0.0000 -325.6225 1987.1932 104270.9078 -325.6225 1987.1932 LINE MINIMIZER BRACKET: DX 8.08152e-05 0.00016163 DU -175.921 1656.51 DUDX -5.9897e+06 1.58568e+06 2.06747e+07 PRESSURE: 129 -3083.87 217.267 -786.814 217.267 -990.337 2185.97 -786.814 2185.97 1626.46 GPRESSURE: 129 -143.642 -12.5866 -320.554 -518.243 509.743 1837.18 -628.668 2337.99 2523.38 ENERGY: 129 6456.0455 6372.5845 349.0541 0.0000 -33050.0742 6652.0755 0.0000 0.0000 0.0000 -13220.3145 0.0000 -13220.3145 -13220.3145 0.0000 -815.9133 963.1601 104270.9078 -815.9133 963.1601 LINE MINIMIZER BRACKET: DX 6.37857e-05 1.70295e-05 DU -189.369 13.4476 DUDX -5.9897e+06 -2561.69 1.58568e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.23747e+06 TO 8237.47 PRESSURE: 130 -2998.36 397.719 -941.829 397.719 -1642.29 2265.42 -941.829 2265.42 14.1009 GPRESSURE: 130 6.54648 235.095 -547.25 -199.807 50.0656 1784.25 -588.884 2467.17 1906.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 6301.9094 6195.9517 349.4117 0.0000 -33164.9035 6453.3803 0.0000 0.0000 0.0000 -13864.2504 0.0000 -13864.2504 -13864.2504 0.0000 -1542.1810 654.5045 104270.9078 -1542.1810 654.5045 PRESSURE: 131 -2485.3 664.125 -1222.92 664.125 -1919.07 2109.69 -1222.92 2109.69 -1073.7 GPRESSURE: 131 291.152 806.849 -1142.13 92.0015 120.239 1404.62 -571.38 2098.83 1597.22 ENERGY: 131 6312.7907 6053.7865 349.7077 0.0000 -33279.3355 6474.9128 0.0000 0.0000 0.0000 -14088.1377 0.0000 -14088.1377 -14088.1377 0.0000 -1826.0232 669.5364 104270.9078 -1826.0232 669.5364 PRESSURE: 132 1795.51 3174.51 -3436.19 3174.51 -1124.31 637.409 -3436.19 637.409 -1713.22 GPRESSURE: 132 1074.37 6798.19 -6027.65 555.067 3810.51 -1754.16 -617.958 -1593.82 3230.41 ENERGY: 132 6823.2216 5878.9199 351.2119 0.0000 -33506.7388 7447.4073 0.0000 0.0000 0.0000 -13005.9781 0.0000 -13005.9781 -13005.9781 0.0000 -347.3394 2705.0956 104270.9078 -347.3394 2705.0956 LINE MINIMIZER BRACKET: DX 0.000106036 0.000212073 DU -223.887 1082.16 DUDX -4.04419e+06 -144541 1.25004e+07 PRESSURE: 133 -2311.05 752.131 -1313.21 752.131 -1937.94 2051.39 -1313.21 2051.39 -1239.5 GPRESSURE: 133 362.454 1006.72 -1334.69 151.284 207.836 1279.93 -573.297 1957.9 1586.58 ENERGY: 133 6334.6208 6029.6409 349.7832 0.0000 -33302.1685 6505.7103 0.0000 0.0000 0.0000 -14082.4133 0.0000 -14082.4133 -14082.4133 0.0000 -1829.4978 718.9574 104270.9078 -1829.4978 718.9574 LINE MINIMIZER BRACKET: DX 0.000106036 2.12073e-05 DU -223.887 5.72443 DUDX -4.04419e+06 -144541 690327 PRESSURE: 134 -2457.05 678.285 -1237.57 678.285 -1923.25 2100.27 -1237.57 2100.27 -1103.85 GPRESSURE: 134 303.258 838.874 -1173.4 102.334 133.374 1384.32 -571.577 2076.18 1593.86 ENERGY: 134 6316.1272 6049.4718 349.7202 0.0000 -33283.3184 6479.5911 0.0000 0.0000 0.0000 -14088.4081 0.0000 -14088.4081 -14088.4081 0.0000 -1828.0507 676.8293 104270.9078 -1828.0507 676.8293 LINE MINIMIZER BRACKET: DX 3.69791e-06 1.75094e-05 DU -0.27036 5.99479 DUDX -144541 -1443.99 690327 LINE MINIMIZER REDUCING GRADIENT FROM 9.00268e+06 TO 9002.68 PRESSURE: 135 -2516.53 570.797 -1147.46 570.797 -2971.77 1964.61 -1147.46 1964.61 -1882.19 GPRESSURE: 135 405.542 514.3 -946.182 -112.697 -312.167 1595.14 -638.51 2113.63 976.179 ENERGY: 135 6184.1785 5874.6421 349.0527 0.0000 -33369.7137 6250.0236 0.0000 0.0000 0.0000 -14711.8168 0.0000 -14711.8168 -14711.8168 0.0000 -2456.8271 356.5179 104270.9078 -2456.8271 356.5179 PRESSURE: 136 -2423.04 375.181 -1098.04 375.181 -3593.37 1713.89 -1098.04 1713.89 -2464.59 GPRESSURE: 136 608.39 264.46 -779.154 -202.844 -561.55 1563.72 -801.449 2055.31 596.16 ENERGY: 136 6187.6930 5729.1712 348.5907 0.0000 -33455.5664 6167.4159 0.0000 0.0000 0.0000 -15022.6957 0.0000 -15022.6957 -15022.6957 0.0000 -2826.9980 214.3334 104270.9078 -2826.9980 214.3334 PRESSURE: 137 -1648.04 -224.719 -1043.42 -224.719 -4161.15 891.572 -1043.42 891.572 -3104.98 GPRESSURE: 137 1593.57 -144.95 -458.297 -331.381 -433.513 1018.15 -1457.01 1725.63 408.68 ENERGY: 137 6596.2667 5531.1001 349.3720 0.0000 -33625.3757 6375.4388 0.0000 0.0000 0.0000 -14773.1980 0.0000 -14773.1980 -14773.1980 0.0000 -2971.3902 522.9119 104270.9078 -2971.3902 522.9119 LINE MINIMIZER BRACKET: DX 8.83905e-05 0.000176781 DU -310.879 249.498 DUDX -5.21206e+06 -1.86398e+06 4.80108e+06 PRESSURE: 138 -2297.36 237.598 -1082.22 237.598 -3829.25 1526.58 -1082.22 1526.58 -2721.19 GPRESSURE: 138 792.78 142.955 -699.175 -233.698 -612.368 1469.18 -937.776 1986.97 465.872 ENERGY: 138 6249.6978 5659.9398 348.5633 0.0000 -33504.1568 6175.8576 0.0000 0.0000 0.0000 -15070.0983 0.0000 -15070.0983 -15070.0983 0.0000 -2949.2666 215.4283 104270.9078 -2949.2666 215.4283 LINE MINIMIZER BRACKET: DX 5.0303e-05 0.000126478 DU -47.4026 296.9 DUDX -1.86398e+06 -21698.3 4.80108e+06 PRESSURE: 139 -2256.02 199.754 -1078.95 199.754 -3878.19 1474.13 -1078.95 1474.13 -2777.16 GPRESSURE: 139 849.067 113.787 -679.28 -241.017 -614.538 1437.68 -977.603 1966.25 442.425 ENERGY: 139 6272.1010 5644.1153 348.5895 0.0000 -33516.3390 6184.0971 0.0000 0.0000 0.0000 -15067.4360 0.0000 -15067.4360 -15067.4360 0.0000 -2970.4590 225.6513 104270.9078 -2970.4590 225.6513 LINE MINIMIZER BRACKET: DX 5.0303e-05 1.26478e-05 DU -47.4026 2.6623 DUDX -1.86398e+06 -21698.3 442534 PRESSURE: 140 -2293.41 233.882 -1081.89 233.882 -3834.31 1521.43 -1081.89 1521.43 -2726.94 GPRESSURE: 140 798.221 140.023 -697.196 -234.425 -612.771 1466.17 -941.656 1984.96 463.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 6251.8151 5658.3285 348.5653 0.0000 -33505.3750 6176.5705 0.0000 0.0000 0.0000 -15070.0955 0.0000 -15070.0955 -15070.0955 0.0000 -2951.5554 216.2700 104270.9078 -2951.5554 216.2700 LINE MINIMIZER BRACKET: DX 5.0303e-05 1.26478e-06 DU -47.4026 0.00274049 DUDX -1.86398e+06 -21698.3 24659.9 LINE MINIMIZER REDUCING GRADIENT FROM 7.90643e+06 TO 7906.43 PRESSURE: 141 -2858.51 -52.1669 -940.275 -52.1669 -4170.57 1373.32 -940.275 1373.32 -2505.27 GPRESSURE: 141 289.922 -148.612 -347.234 -369.786 -1118.2 1621.02 -961.113 1989.91 281.135 ENERGY: 141 6062.9711 5483.1930 348.2187 0.0000 -33552.8621 5997.4108 0.0000 0.0000 0.0000 -15661.0685 0.0000 -15661.0685 -15661.0685 0.0000 -3178.1154 -182.3821 104270.9078 -3178.1154 -182.3821 PRESSURE: 142 -3252.63 -301.696 -792.265 -301.696 -4421.8 1121.01 -792.265 1121.01 -2078.49 GPRESSURE: 142 -73.3999 -355.899 -81.3839 -475.658 -1443.64 1773.07 -1061.32 1930.54 153.776 ENERGY: 142 5977.7909 5334.2182 348.0121 0.0000 -33599.7090 5918.2645 0.0000 0.0000 0.0000 -16021.4234 0.0000 -16021.4234 -16021.4234 0.0000 -3250.9723 -454.4204 104270.9078 -3250.9723 -454.4204 PRESSURE: 143 -3581.98 -799.43 -354.19 -799.43 -4444.59 -84.5351 -354.19 -84.5351 183.241 GPRESSURE: 143 -433.264 -629.137 467.084 -471.95 -1430.67 2414.88 -1751.53 1477.25 -364.114 ENERGY: 143 6111.3754 5125.0826 347.8207 0.0000 -33691.4432 6179.4143 0.0000 0.0000 0.0000 -15927.7503 0.0000 -15927.7503 -15927.7503 0.0000 -2614.4438 -742.6809 104270.9078 -2614.4438 -742.6809 LINE MINIMIZER BRACKET: DX 8.92913e-05 0.000178583 DU -360.355 93.6731 DUDX -5.33846e+06 -2.69854e+06 4.4547e+06 PRESSURE: 144 -3469.78 -503.192 -640.046 -503.192 -4543.18 776.841 -640.046 776.841 -1461.71 GPRESSURE: 144 -281.815 -487.344 120.098 -527.69 -1570.23 1946.76 -1237.81 1817.23 27.4703 ENERGY: 144 5984.7650 5231.5557 347.9036 0.0000 -33638.4318 5942.0667 0.0000 0.0000 0.0000 -16132.1408 0.0000 -16132.1408 -16132.1408 0.0000 -3158.2246 -608.1921 104270.9078 -3158.2246 -608.1921 LINE MINIMIZER BRACKET: DX 7.47596e-05 0.000103823 DU -110.717 204.391 DUDX -2.69854e+06 -192924 4.4547e+06 PRESSURE: 145 -3491.75 -531.595 -615.754 -531.595 -4550.59 715.024 -615.754 715.024 -1347.8 GPRESSURE: 145 -304.312 -503.28 149.126 -530.646 -1575.32 1978.09 -1271.94 1795.03 3.94977 ENERGY: 145 5991.3241 5218.9783 347.8916 0.0000 -33643.7719 5953.4353 0.0000 0.0000 0.0000 -16132.1425 0.0000 -16132.1425 -16132.1425 0.0000 -3130.0454 -625.2263 104270.9078 -3130.0454 -625.2263 LINE MINIMIZER BRACKET: DX 1.03823e-05 9.34406e-05 DU -0.00170283 204.392 DUDX -192924 194534 4.4547e+06 LINE MINIMIZER REDUCING GRADIENT FROM 8.00284e+06 TO 8002.84 PRESSURE: 146 -3661.69 -677.127 -397.031 -677.127 -4542.4 825.928 -397.031 825.928 -1788.01 GPRESSURE: 146 -890.923 -738.788 336.486 -783.137 -1891.75 1780.08 -836.002 1854.19 208.979 ENERGY: 146 5814.5419 5089.2725 347.5618 0.0000 -33665.3739 5744.7904 0.0000 0.0000 0.0000 -16669.2073 0.0000 -16669.2073 -16669.2073 0.0000 -3330.6986 -857.8974 104270.9078 -3330.6986 -857.8974 PRESSURE: 147 -3686.98 -889.729 -101.534 -889.729 -4528.68 798.503 -101.534 798.503 -1956.69 GPRESSURE: 147 -1355.01 -1087.24 557.037 -1027.36 -2075.45 1543.12 -472.7 1761.76 339.946 ENERGY: 147 5737.1787 4993.4162 347.5541 0.0000 -33686.1835 5632.6042 0.0000 0.0000 0.0000 -16975.4302 0.0000 -16975.4302 -16975.4302 0.0000 -3390.7833 -1030.1699 104270.9078 -3390.7833 -1030.1699 PRESSURE: 148 -2524.41 -1947.84 974.951 -1947.84 -4247.85 284.132 974.951 284.132 -1693.68 GPRESSURE: 148 -1705.9 -2967.91 1862.41 -1675.37 -1624.84 490.317 417.742 988.501 987.866 ENERGY: 148 5885.3099 4909.0057 348.7302 0.0000 -33725.6501 5797.5295 0.0000 0.0000 0.0000 -16785.0748 0.0000 -16785.0748 -16785.0748 0.0000 -2821.9782 -780.9560 104270.9078 -2821.9782 -780.9560 LINE MINIMIZER BRACKET: DX 8.21915e-05 0.000164383 DU -306.223 190.355 DUDX -5.11685e+06 -2.3098e+06 5.56219e+06 PRESSURE: 149 -3562.86 -1101.76 153.103 -1101.76 -4500.58 708.548 153.103 708.548 -1966.43 GPRESSURE: 149 -1581.31 -1443.09 783.861 -1203.13 -2098.39 1323.56 -227.3 1615.21 451.5 ENERGY: 149 5741.2545 4949.1705 347.7651 0.0000 -33699.6284 5614.9363 0.0000 0.0000 0.0000 -17046.5019 0.0000 -17046.5019 -17046.5019 0.0000 -3343.2922 -1076.0677 104270.9078 -3343.2922 -1076.0677 LDB: ============= START OF LOAD BALANCING ============== 67.264 LDB: TIME 67.2649 LOAD: AVG 16.566 MAX 16.7015 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.12093 LDB: TIME 67.265 LOAD: AVG 16.566 MAX 16.7015 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.12093 LDB: ============== END OF LOAD BALANCING =============== 67.2669 LINE MINIMIZER BRACKET: DX 5.47453e-05 0.000109638 DU -71.0717 261.427 DUDX -2.3098e+06 -240042 5.56219e+06 PRESSURE: 150 -3516.95 -1155.16 212.471 -1155.16 -4490.67 682.698 212.471 682.698 -1958.68 GPRESSURE: 150 -1616.6 -1534.41 844.075 -1241.21 -2089.18 1269.49 -174.799 1575.93 481.135 Info: Initial time: 2 CPUs 0.333967 s/step 1.93268 days/ns 13.6221 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 5747.4607 4942.2314 347.8294 0.0000 -33702.2836 5618.1072 0.0000 0.0000 0.0000 -17046.6549 0.0000 -17046.6549 -17046.6549 0.0000 -3322.0979 -1074.8813 104270.9078 -3322.0979 -1074.8813 LINE MINIMIZER BRACKET: DX 1.09638e-05 9.86739e-05 DU -0.153026 261.58 DUDX -240042 214871 5.56219e+06 PRESSURE: 151 -3539.56 -1129.53 184.177 -1129.53 -4495.56 695.188 184.177 695.188 -1962.75 GPRESSURE: 151 -1600.5 -1490.49 815.016 -1223.17 -2094.19 1295.39 -199.646 1594.83 466.815 ENERGY: 151 5744.3219 4945.4090 347.7983 0.0000 -33701.0385 5616.3050 0.0000 0.0000 0.0000 -17047.2043 0.0000 -17047.2043 -17047.2043 0.0000 -3332.6224 -1075.9576 104270.9078 -3332.6224 -1075.9576 LINE MINIMIZER BRACKET: DX 5.81625e-06 5.14751e-06 DU -0.702428 0.549402 DUDX -240042 -866.853 214871 LINE MINIMIZER REDUCING GRADIENT FROM 6.82619e+06 TO 6826.19 PRESSURE: 152 -3445.74 -1217.75 234.45 -1217.75 -4235.86 647.18 234.45 647.18 -1996.36 GPRESSURE: 152 -1994.21 -1471.48 673.667 -1303.53 -2292.69 1078.14 -26.8194 1426.89 168.99 ENERGY: 152 5475.7401 4844.3041 348.5209 0.0000 -33707.1972 5494.7972 0.0000 0.0000 0.0000 -17543.8348 0.0000 -17543.8348 -17543.8348 0.0000 -3225.9863 -1372.6362 104270.9078 -3225.9863 -1372.6362 PRESSURE: 153 -3250.43 -1327.78 331.492 -1327.78 -3969.55 588.358 331.492 588.358 -1972.95 GPRESSURE: 153 -2313.57 -1434.58 581.194 -1390.68 -2386.97 858.694 176.945 1288.8 -18.5376 ENERGY: 153 5296.4697 4769.1012 349.4796 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PRESSURE: 158 -2875.3 -1496.28 502.339 -1496.28 -3594.34 475.072 502.339 475.072 -1829.47 GPRESSURE: 158 -2613.77 -1370.09 508.76 -1507.89 -2340.17 561.511 480.446 1110.46 -90.1661 ENERGY: 158 5201.8868 4711.4094 350.9830 0.0000 -33719.7242 5440.2112 0.0000 0.0000 0.0000 -18015.2338 0.0000 -18015.2338 -18015.2338 0.0000 -2766.3716 -1681.3704 104270.9078 -2766.3716 -1681.3704 LINE MINIMIZER BRACKET: DX 1.16359e-06 5.28755e-06 DU -0.0174805 0.370979 DUDX -30921.9 -94.5596 140337 LINE MINIMIZER REDUCING GRADIENT FROM 7.06202e+06 TO 7062.02 PRESSURE: 159 -2630.76 -1370.39 -123.563 -1370.39 -3192.55 416.205 -123.563 416.205 -2576.75 GPRESSURE: 159 -2882.11 -1056.73 -281.324 -1597.6 -2412.94 476.07 115.651 870.237 -1169.06 ENERGY: 159 4879.4532 4550.9720 353.7049 0.0000 -33744.7222 5239.0941 0.0000 0.0000 0.0000 -18721.4979 0.0000 -18721.4979 -18721.4979 0.0000 -2800.0202 -2154.7037 104270.9078 -2800.0202 -2154.7037 PRESSURE: 160 -2112.54 -1410.29 -648.468 -1410.29 -2726.22 42.7282 -648.468 42.7282 -3036.04 GPRESSURE: 160 -2830.95 -730.414 -923.045 -1786.95 -2098.97 205.842 -18.6144 268.142 -1622.96 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 4941.0910 4486.8881 356.6411 0.0000 -33769.4688 5267.7403 0.0000 0.0000 0.0000 -18717.1083 0.0000 -18717.1083 -18717.1083 0.0000 -2624.9309 -2184.2928 104270.9078 -2624.9309 -2184.2928 LINE MINIMIZER BRACKET: DX 0.000156708 0.000156708 DU -706.264 4.38956 DUDX -7.06202e+06 -2.17111e+06 2.25823e+06 PRESSURE: 161 -2406.97 -1380.82 -372.63 -1380.82 -2961.52 261.835 -372.63 261.835 -2819.42 GPRESSURE: 161 -2898.6 -917.153 -595.779 -1686.45 -2301.32 349.163 34.5056 613.92 -1447.09 ENERGY: 161 4860.6194 4507.2349 355.1002 0.0000 -33756.9476 5228.3095 0.0000 0.0000 0.0000 -18805.6835 0.0000 -18805.6835 -18805.6835 0.0000 -2729.3025 -2215.6712 104270.9078 -2729.3025 -2215.6712 LINE MINIMIZER BRACKET: DX 7.73561e-05 7.93521e-05 DU -84.1856 88.5752 DUDX -2.17111e+06 -7864.17 2.25823e+06 PRESSURE: 162 -2380.85 -1383.15 -398.623 -1383.15 -2937.9 242.708 -398.623 242.708 -2842.37 GPRESSURE: 162 -2895.99 -901.024 -627.807 -1696.16 -2285.25 335.236 28.0642 583.343 -1469.4 ENERGY: 162 4864.0776 4504.0808 355.2477 0.0000 -33758.2020 5229.9304 0.0000 0.0000 0.0000 -18804.8654 0.0000 -18804.8654 -18804.8654 0.0000 -2720.3743 -2216.8778 104270.9078 -2720.3743 -2216.8778 LINE MINIMIZER BRACKET: DX 7.73561e-05 7.93521e-06 DU -84.1856 0.818068 DUDX -2.17111e+06 -7864.17 214634 PRESSURE: 163 -2404.39 -1381.04 -375.218 -1381.04 -2959.16 259.948 -375.218 259.948 -2821.73 GPRESSURE: 163 -2898.38 -915.56 -598.978 -1687.42 -2299.76 347.775 33.8495 610.898 -1449.37 ENERGY: 163 4860.9197 4506.9083 355.1149 0.0000 -33757.0734 5228.4490 0.0000 0.0000 0.0000 -18805.6815 0.0000 -18805.6815 -18805.6815 0.0000 -2728.4250 -2215.8358 104270.9078 -2728.4250 -2215.8358 LINE MINIMIZER BRACKET: DX 7.73561e-05 7.93521e-07 DU -84.1856 0.00196738 DUDX -2.17111e+06 -7864.17 14362.5 LINE MINIMIZER REDUCING GRADIENT FROM 6.58715e+06 TO 6587.15 PRESSURE: 164 -2612.07 -1506.59 -565.668 -1506.59 -3058.71 108.312 -565.668 108.312 -3223.63 GPRESSURE: 164 -2825.55 -1037.79 -605.395 -1707.59 -2540.55 387.14 -191.092 437.862 -1920.05 ENERGY: 164 4705.8912 4401.8704 356.4668 0.0000 -33786.7350 5085.1871 0.0000 0.0000 0.0000 -19237.3195 0.0000 -19237.3195 -19237.3195 0.0000 -2964.8022 -2428.7135 104270.9078 -2964.8022 -2428.7135 PRESSURE: 165 -2782.35 -1658.4 -755.515 -1658.4 -3169.63 -91.2922 -755.515 -91.2922 -3557.95 GPRESSURE: 165 -2708.49 -1163.59 -594.925 -1740.17 -2705.6 416.511 -413.969 205.18 -2330.95 ENERGY: 165 4636.8201 4320.7009 358.1860 0.0000 -33816.2670 4989.0996 0.0000 0.0000 0.0000 -19511.4604 0.0000 -19511.4604 -19511.4604 0.0000 -3169.9793 -2581.6789 104270.9078 -3169.9793 -2581.6789 PRESSURE: 166 -2956.4 -2000.58 -1182.93 -2000.58 -3364.57 -584.847 -1182.93 -584.847 -4067.95 GPRESSURE: 166 -2298.88 -1418.51 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POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 4668.3864 4255.3448 360.7292 0.0000 -33851.3915 4938.0202 0.0000 0.0000 0.0000 -19628.9108 0.0000 -19628.9108 -19628.9108 0.0000 -3369.2531 -2686.5214 104270.9078 -3369.2531 -2686.5214 LINE MINIMIZER BRACKET: DX 1.01952e-06 5.3202e-06 DU -0.0144785 0.39471 DUDX -28435.8 33.9504 148988 LINE MINIMIZER REDUCING GRADIENT FROM 6.14953e+06 TO 6149.53 PRESSURE: 171 -3277.38 -2275.05 -956.232 -2275.05 -3579.36 -503.519 -956.232 -503.519 -4397.1 GPRESSURE: 171 -2342.21 -1731.95 -206.437 -1964.61 -3040.37 192.598 -1182.37 -303.787 -3322.16 ENERGY: 171 4431.6369 4071.4669 365.5865 0.0000 -33944.1543 4808.0865 0.0000 0.0000 0.0000 -20267.3774 0.0000 -20267.3774 -20267.3774 0.0000 -3751.2781 -2901.5794 104270.9078 -3751.2781 -2901.5794 PRESSURE: 172 -3055.27 -3223.56 -1046.9 -3223.56 -3597.56 -613.369 -1046.9 -613.369 -4574.67 GPRESSURE: 172 -1643.9 -2691.43 463.71 -2472.73 -2666.84 -296.718 -2132.19 -640.896 -3661.19 ENERGY: 172 4509.5775 3972.1921 371.0691 0.0000 -34035.9015 4955.0500 0.0000 0.0000 0.0000 -20228.0128 0.0000 -20228.0128 -20228.0128 0.0000 -3742.5013 -2657.3132 104270.9078 -3742.5013 -2657.3132 LINE MINIMIZER BRACKET: DX 0.000152413 0.000152413 DU -638.467 39.3646 DUDX -6.14953e+06 -2.16157e+06 3.0851e+06 PRESSURE: 173 -3291.92 -2589.31 -980.771 -2589.31 -3663.32 -561.717 -980.771 -561.717 -4536.89 GPRESSURE: 173 -2122.84 -2028.36 23.1189 -2122.61 -3004.93 36.4287 -1520.95 -431.689 -3502.08 ENERGY: 173 4428.1192 4016.1619 368.0620 0.0000 -33985.2524 4826.4689 0.0000 0.0000 0.0000 -20346.4404 0.0000 -20346.4404 -20346.4404 0.0000 -3830.7131 -2876.6177 104270.9078 -3830.7131 -2876.6177 LINE MINIMIZER BRACKET: DX 6.80727e-05 8.43401e-05 DU -79.063 118.428 DUDX -2.16157e+06 -110063 3.0851e+06 PRESSURE: 174 -3283.66 -2637.87 -985.489 -2637.87 -3667.87 -568.204 -985.489 -568.204 -4548.54 GPRESSURE: 174 -2086.82 -2075.91 57.43 -2148.39 -2989.41 12.0042 -1570.95 -449.857 -3521.3 ENERGY: 174 4432.0099 4010.5111 368.3695 0.0000 -33990.3289 4833.2438 0.0000 0.0000 0.0000 -20346.1946 0.0000 -20346.1946 -20346.1946 0.0000 -3833.3540 -2865.8434 104270.9078 -3833.3540 -2865.8434 LINE MINIMIZER BRACKET: DX 6.80727e-05 8.43401e-06 DU -79.063 0.245824 DUDX -2.16157e+06 -110063 168978 PRESSURE: 175 -3288.98 -2608.2 -982.592 -2608.2 -3665.33 -564.306 -982.592 -564.306 -4541.67 GPRESSURE: 175 -2108.87 -2046.79 36.4863 -2132.61 -2999.16 26.9489 -1540.47 -438.804 -3509.76 ENERGY: 175 4429.5437 4013.8957 368.1836 0.0000 -33987.2597 4829.0122 0.0000 0.0000 0.0000 -20346.6244 0.0000 -20346.6244 -20346.6244 0.0000 -3831.9925 -2872.5967 104270.9078 -3831.9925 -2872.5967 LINE MINIMIZER BRACKET: DX 3.33408e-06 5.09993e-06 DU -0.183964 0.429789 DUDX -110063 -577.154 168978 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7.15606e+06 TO 7156.06 PRESSURE: 176 -3807.46 -1859.04 -164.809 -1859.04 -3682.11 -271.717 -164.809 -271.717 -4829.59 GPRESSURE: 176 -3306.41 -1376.22 -135.138 -1895.53 -3315.67 -114.508 -58.1215 -40.593 -3184.41 ENERGY: 176 3842.0032 3802.1551 367.2355 0.0000 -34034.7002 4543.8234 0.0000 0.0000 0.0000 -21479.4830 0.0000 -21479.4830 -21479.4830 0.0000 -4106.3861 -3268.8304 104270.9078 -4106.3861 -3268.8304 PRESSURE: 177 -3376.87 -1281.9 355.779 -1281.9 -2878.27 -72.4372 355.779 -72.4372 -4404.06 GPRESSURE: 177 -3739.13 -892.365 -307.441 -1927.08 -2704.5 -751.696 730.044 88.4547 -2709.49 ENERGY: 177 3645.4983 3678.5610 366.0255 0.0000 -34081.6798 4668.4815 0.0000 0.0000 0.0000 -21723.1134 0.0000 -21723.1134 -21723.1134 0.0000 -3553.0670 -3051.0428 104270.9078 -3553.0670 -3051.0428 PRESSURE: 178 -9.21591 1202.45 1075.67 1202.45 3027.94 154.426 1075.67 154.426 -2143.15 GPRESSURE: 178 -4173.07 1702.48 -2476.77 -3041.03 2360.42 -5234.37 2571.31 -382.138 -1079.99 ENERGY: 178 4367.3150 3732.0410 363.1090 0.0000 -34174.5792 6242.4281 0.0000 0.0000 0.0000 -19469.6860 0.0000 -19469.6860 -19469.6860 0.0000 291.8582 -964.2128 104270.9078 291.8582 -964.2128 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -243.63 2253.43 DUDX -2.49659e+06 595567 9.25775e+06 PRESSURE: 179 -3501.7 -1409.62 268.441 -1409.62 -3092.13 -103.51 268.441 -103.51 -4516.79 GPRESSURE: 179 -3679.84 -1007.11 -251.046 -1909.36 -2881.17 -588.505 592.469 79.2195 -2812.89 ENERGY: 179 3653.6088 3695.0349 366.2795 0.0000 -34072.6701 4620.2328 0.0000 0.0000 0.0000 -21737.5141 0.0000 -21737.5141 -21737.5141 0.0000 -3703.5410 -3124.6315 104270.9078 -3703.5410 -3124.6315 LINE MINIMIZER BRACKET: DX 0.00020673 4.92698e-05 DU -258.031 14.4007 DUDX -2.49659e+06 -8674.38 595567 PRESSURE: 180 -3490.16 -1397.31 277.389 -1397.31 -3072.22 -100.25 277.389 -100.25 -4506.12 GPRESSURE: 180 -3686.15 -996.209 -256.069 -1910.83 -2864.92 -603.772 606.314 80.4823 -2802.84 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 3652.1669 3693.2265 366.2545 0.0000 -34073.5717 4624.5143 0.0000 0.0000 0.0000 -21737.4095 0.0000 -21737.4095 -21737.4095 0.0000 -3689.4991 -3117.9669 104270.9078 -3689.4991 -3117.9669 LINE MINIMIZER BRACKET: DX 0.00020673 4.92698e-06 DU -258.031 0.104641 DUDX -2.49659e+06 -8674.38 51143.3 PRESSURE: 181 -3500.04 -1407.84 269.742 -1407.84 -3089.26 -103.036 269.742 -103.036 -4515.26 GPRESSURE: 181 -3680.76 -1005.53 -251.766 -1909.57 -2878.83 -590.706 594.478 79.4068 -2811.43 ENERGY: 181 3653.3910 3694.7705 366.2759 0.0000 -34072.8008 4620.8462 0.0000 0.0000 0.0000 -21737.5172 0.0000 -21737.5172 -21737.5172 0.0000 -3701.5185 -3123.6746 104270.9078 -3701.5185 -3123.6746 LINE MINIMIZER BRACKET: DX 7.14388e-07 4.21259e-06 DU -0.00309254 0.107733 DUDX -8674.38 -8.31057 51143.3 LINE MINIMIZER REDUCING GRADIENT FROM 3.39807e+06 TO 3398.07 PRESSURE: 182 -3990.58 -1713.51 219.619 -1713.51 -3748.58 -16.8747 219.619 -16.8747 -4366.82 GPRESSURE: 182 -3504.07 -1358.33 437.283 -1955.48 -3325.33 39.2951 497.238 315.197 -2792.41 ENERGY: 182 3536.4249 3594.2051 364.5233 0.0000 -34105.6032 4431.7495 0.0000 0.0000 0.0000 -22178.7003 0.0000 -22178.7003 -22178.7003 0.0000 -4035.3252 -3207.2722 104270.9078 -4035.3252 -3207.2722 PRESSURE: 183 -4085.58 -1893.37 112.57 -1893.37 -4162.06 40.8683 112.57 40.8683 -4060.96 GPRESSURE: 183 -3193.36 -1567.76 867.448 -1996.98 -3544.79 483.41 353.282 472.818 -2705.57 ENERGY: 183 3478.8473 3517.1465 362.7622 0.0000 -34138.3315 4362.2431 0.0000 0.0000 0.0000 -22417.3324 0.0000 -22417.3324 -22417.3324 0.0000 -4102.8650 -3147.9080 104270.9078 -4102.8650 -3147.9080 PRESSURE: 184 -3391.08 -1923.08 -415.146 -1923.08 -4513.85 104.474 -415.146 104.474 -2975.21 GPRESSURE: 184 -1979.03 -1648.27 1469.73 -2009.36 -3524.5 1095.79 -277.05 627.639 -2406.53 ENERGY: 184 3538.8349 3435.6766 359.6397 0.0000 -34203.5892 4511.8345 0.0000 0.0000 0.0000 -22357.6036 0.0000 -22357.6036 -22357.6036 0.0000 -3626.7115 -2636.6869 104270.9078 -3626.7115 -2636.6869 LINE MINIMIZER BRACKET: DX 0.000164408 0.000328817 DU -238.632 59.7288 DUDX -2.02884e+06 -896262 1.29466e+06 PRESSURE: 185 -3942.07 -1957.9 -42.0034 -1957.9 -4374.27 74.4681 -42.0034 74.4681 -3693.03 GPRESSURE: 185 -2808.06 -1654.53 1132.34 -2017.67 -3601.29 766.174 164.768 561.488 -2597.25 ENERGY: 185 3475.6253 3471.4390 361.3709 0.0000 -34165.4866 4377.9757 0.0000 0.0000 0.0000 -22479.0756 0.0000 -22479.0756 -22479.0756 0.0000 -4003.1236 -3002.2000 104270.9078 -4003.1236 -3002.2000 LINE MINIMIZER BRACKET: DX 0.000136702 0.000192114 DU -61.7432 121.472 DUDX -896262 -8197.45 1.29466e+06 PRESSURE: 186 -3906.36 -1961.07 -70.0228 -1961.07 -4396.13 78.3155 -70.0228 78.3155 -3632.52 GPRESSURE: 186 -2742.31 -1660.78 1166.32 -2019.1 -3601.44 801.761 131.262 571.193 -2579.96 ENERGY: 186 3478.3968 3466.3643 361.1844 0.0000 -34169.3008 4385.3244 0.0000 0.0000 0.0000 -22478.0310 0.0000 -22478.0310 -22478.0310 0.0000 -3978.3355 -2974.5712 104270.9078 -3978.3355 -2974.5712 LINE MINIMIZER BRACKET: DX 0.000136702 1.92114e-05 DU -61.7432 1.04465 DUDX -896262 -8197.45 117164 PRESSURE: 187 -3938.68 -1958.28 -44.7252 -1958.28 -4376.54 74.8612 -44.7252 74.8612 -3687.09 GPRESSURE: 187 -2801.63 -1655.22 1135.76 -2017.83 -3601.39 769.768 161.508 562.488 -2595.55 ENERGY: 187 3475.8668 3470.9165 361.3522 0.0000 -34165.8684 4378.6531 0.0000 0.0000 0.0000 -22479.0798 0.0000 -22479.0798 -22479.0798 0.0000 -4000.7686 -2999.5217 104270.9078 -4000.7686 -2999.5217 LINE MINIMIZER BRACKET: DX 1.92114e-06 1.72903e-05 DU -0.00416953 1.04882 DUDX -8197.45 4312.15 117164 LINE MINIMIZER REDUCING GRADIENT FROM 3.16018e+06 TO 3160.18 PRESSURE: 188 -3849.76 -2049.24 142.797 -2049.24 -4462.95 152.425 142.797 152.425 -3738.01 GPRESSURE: 188 -2812.77 -1747.32 935.223 -2108.5 -3771.11 602.335 178.86 539.964 -2609.71 ENERGY: 188 3308.8139 3404.4711 360.7568 0.0000 -34194.0012 4308.3796 0.0000 0.0000 0.0000 -22811.5798 0.0000 -22811.5798 -22811.5798 0.0000 -4016.9065 -3064.5301 104270.9078 -4016.9065 -3064.5301 PRESSURE: 189 -3633.52 -2099.34 205.404 -2099.34 -4498.74 199.672 205.404 199.672 -3599.53 GPRESSURE: 189 -2683.25 -1803.14 742.675 -2162.29 -3891.17 454.724 22.6957 483.87 -2622.34 ENERGY: 189 3172.7705 3354.0305 360.3610 0.0000 -34222.1335 4297.5947 0.0000 0.0000 0.0000 -23037.3769 0.0000 -23037.3769 -23037.3769 0.0000 -3910.5939 -3065.5880 104270.9078 -3910.5939 -3065.5880 PRESSURE: 190 -2819.85 -2111.05 84.8958 -2111.05 -4419 336.169 84.8958 336.169 -2903.08 GPRESSURE: 190 -2041.6 -1849.77 214.914 -2278.92 -4027.21 115.451 -789.302 356.251 -2513.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 2993.7507 3301.7844 360.2001 0.0000 -34278.4722 4435.8358 0.0000 0.0000 0.0000 -23186.9012 0.0000 -23186.9012 -23186.9012 0.0000 -3380.6427 -2860.8928 104270.9078 -3380.6427 -2860.8928 PRESSURE: 191 2314.16 -1667.73 -2741.78 -1667.73 -2563.22 1976.34 -2741.78 1976.34 3255.29 GPRESSURE: 191 3506.81 -1473.56 -3209.99 -4203.18 -3632.4 -1609.78 -9418.02 233.594 -522.822 ENERGY: 191 3015.5044 3388.8300 362.1768 0.0000 -34391.7329 6121.1199 0.0000 0.0000 0.0000 -21504.1017 0.0000 -21504.1017 -21504.1017 0.0000 1002.0784 -216.1388 104270.9078 1002.0784 -216.1388 LINE MINIMIZER BRACKET: DX 0.000248845 0.00049769 DU -149.524 1682.8 DUDX -1.41786e+06 282605 8.5029e+06 PRESSURE: 192 -2990.13 -2117.82 126.745 -2117.82 -4448.98 304.514 126.745 304.514 -3057.89 GPRESSURE: 192 -2184.33 -1848.21 322.292 -2253.17 -4014.52 179.564 -601.397 376.068 -2549.47 ENERGY: 192 3014.0144 3305.7828 360.1692 0.0000 -34269.4535 4397.4744 0.0000 0.0000 0.0000 -23192.0127 0.0000 -23192.0127 -23192.0127 0.0000 -3498.9982 -2916.1059 104270.9078 -3498.9982 -2916.1059 LINE MINIMIZER BRACKET: DX 0.000209045 3.98e-05 DU -154.636 5.11152 DUDX -1.41786e+06 -22515.1 282605 PRESSURE: 193 -2973.91 -2117.31 123.013 -2117.31 -4446.34 307.442 123.013 307.442 -3043.31 GPRESSURE: 193 -2170.88 -1848.48 312.074 -2255.54 -4015.96 173.392 -618.931 374.066 -2546.29 ENERGY: 193 3011.8441 3305.3085 360.1714 0.0000 -34270.3548 4400.9880 0.0000 0.0000 0.0000 -23192.0429 0.0000 -23192.0429 -23192.0429 0.0000 -3487.8514 -2911.0429 104270.9078 -3487.8514 -2911.0429 LINE MINIMIZER BRACKET: DX 3.98e-06 3.582e-05 DU -0.0302161 5.14174 DUDX -22515.1 7144.68 282605 PRESSURE: 194 -2977.86 -2117.44 123.926 -2117.44 -4446.99 306.728 123.926 306.728 -3046.86 GPRESSURE: 194 -2174.16 -1848.42 314.561 -2254.96 -4015.61 174.893 -614.657 374.551 -2547.07 ENERGY: 194 3012.3672 3305.4220 360.1708 0.0000 -34270.1365 4400.1299 0.0000 0.0000 0.0000 -23192.0466 0.0000 -23192.0466 -23192.0466 0.0000 -3490.5678 -2912.2801 104270.9078 -3490.5678 -2912.2801 LINE MINIMIZER BRACKET: DX 3.0152e-06 9.64797e-07 DU -0.0339383 0.00372214 DUDX -22515.1 -61.5443 7144.68 LINE MINIMIZER REDUCING GRADIENT FROM 4.86319e+06 TO 4863.19 PRESSURE: 195 -4116.83 -1923.89 388.685 -1923.89 -4794 151.612 388.685 151.612 -3665.34 GPRESSURE: 195 -3354.16 -1877.61 364.996 -2056.42 -4075.99 280.869 408.922 280.36 -2802.32 ENERGY: 195 2852.5862 3244.0062 361.7464 0.0000 -34335.8717 4072.6469 0.0000 0.0000 0.0000 -23804.8861 0.0000 -23804.8861 -23804.8861 0.0000 -4192.0607 -3410.8212 104270.9078 -4192.0607 -3410.8212 PRESSURE: 196 -4698.21 -1805.81 336.501 -1805.81 -5002.95 11.4835 336.501 11.4835 -3720.6 GPRESSURE: 196 -3905.57 -1921.18 244.874 -1913.31 -4000.75 322.949 721.514 118.344 -2760.11 ENERGY: 196 2834.5159 3280.4853 364.9432 0.0000 -34402.1952 3978.8567 0.0000 0.0000 0.0000 -23943.3941 0.0000 -23943.3941 -23943.3941 0.0000 -4473.9222 -3555.4783 104270.9078 -4473.9222 -3555.4783 PRESSURE: 197 -4742.76 -1675.36 -422.919 -1675.36 -3812.14 -1165.01 -422.919 -1165.01 -2722.66 GPRESSURE: 197 -3775.03 -2481.42 -702.966 -1599.11 -2277.88 -607.122 397.885 -640.042 -1143.29 ENERGY: 197 3247.6703 3618.4614 374.4513 0.0000 -34537.1704 4501.1095 0.0000 0.0000 0.0000 -22795.4779 0.0000 -22795.4779 -22795.4779 0.0000 -3759.1858 -2398.7333 104270.9078 -3759.1858 -2398.7333 LINE MINIMIZER BRACKET: DX 0.00018732 0.000374641 DU -138.508 1147.92 DUDX -1.90811e+06 409747 6.4019e+06 PRESSURE: 198 -4623.91 -1822.86 362.247 -1822.86 -4982.17 42.1657 362.247 42.1657 -3731.53 GPRESSURE: 198 -3837.66 -1907.87 280.81 -1936.15 -4032.64 324.28 692.63 150.448 -2789.78 ENERGY: 198 2827.2081 3266.9903 364.2467 0.0000 -34390.3221 3981.6498 0.0000 0.0000 0.0000 -23950.2271 0.0000 -23950.2271 -23950.2271 0.0000 -4445.8718 -3553.3585 104270.9078 -4445.8718 -3553.3585 LINE MINIMIZER BRACKET: DX 0.000153925 3.33955e-05 DU -145.341 6.83305 DUDX -1.90811e+06 101.444 409747 LINE MINIMIZER REDUCING GRADIENT FROM 2.75924e+06 TO 2759.24 PRESSURE: 199 -4769.78 -1751 482.585 -1751 -5039.52 204.185 482.585 204.185 -3511.83 GPRESSURE: 199 -4058.06 -1841.57 469.207 -1831.14 -4253.21 500.371 720.592 358.604 -2806.53 ENERGY: 199 2506.0459 3228.4392 367.6940 0.0000 -34436.6945 3856.0016 0.0000 0.0000 0.0000 -24478.5137 0.0000 -24478.5137 -24478.5137 0.0000 -4440.3772 -3705.9330 104270.9078 -4440.3772 -3705.9330 LDB: ============= START OF LOAD BALANCING ============== 84.1727 LDB: TIME 84.1731 LOAD: AVG 16.5526 MAX 16.6548 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.12446 LDB: TIME 84.1732 LOAD: AVG 16.5526 MAX 16.6548 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.12446 LDB: ============== END OF LOAD BALANCING =============== 84.1745 PRESSURE: 200 -4806.24 -1687.31 545.205 -1687.31 -5108.55 327.343 545.205 327.343 -3282.73 GPRESSURE: 200 -4116.44 -1800.31 512.639 -1725.22 -4447.06 635.972 632.506 542.179 -2691.29 Info: Benchmark time: 2 CPUs 0.335478 s/step 1.94142 days/ns 13.7337 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 2322.2781 3235.7593 369.4978 0.0000 -34484.1995 3801.3510 0.0000 0.0000 0.0000 -24755.3132 0.0000 -24755.3132 -24755.3132 0.0000 -4399.1742 -3751.5981 104270.9078 -4399.1742 -3751.5981 PRESSURE: 201 -4601.62 -1568.13 475.186 -1568.13 -5167.24 493.196 475.186 493.196 -2716.26 GPRESSURE: 201 -3755.26 -1920.76 257.9 -1539.64 -4671.88 901.251 63.0396 1028.54 -2010.22 ENERGY: 201 2394.5961 3375.7701 374.3290 0.0000 -34582.7671 3924.8390 0.0000 0.0000 0.0000 -24513.2330 0.0000 -24513.2330 -24513.2330 0.0000 -4161.7053 -3479.1189 104270.9078 -4161.7053 -3479.1189 LINE MINIMIZER BRACKET: DX 0.000236888 0.000473775 DU -276.799 242.08 DUDX -1.7048e+06 -624364 1.67549e+06 PRESSURE: 202 -4790.69 -1654.63 557.294 -1654.63 -5142.66 384.342 557.294 384.342 -3149.56 GPRESSURE: 202 -4089.37 -1797.43 490.741 -1670.39 -4535.57 706.647 536.94 650.748 -2573.81 ENERGY: 202 2282.2261 3259.5585 370.5786 0.0000 -34510.8205 3801.8392 0.0000 0.0000 0.0000 -24796.6181 0.0000 -24796.6181 -24796.6181 0.0000 -4360.9715 -3732.9147 104270.9078 -4360.9715 -3732.9147 LINE MINIMIZER BRACKET: DX 0.000130275 0.0003435 DU -41.3049 283.385 DUDX -624364 -6326.78 1.67549e+06 PRESSURE: 203 -4782.32 -1646.11 557.363 -1646.11 -5150.27 398.222 557.363 398.222 -3112.8 GPRESSURE: 203 -4074.73 -1799.96 479.627 -1656.36 -4556.09 725.325 505.414 681.524 -2535.6 ENERGY: 203 2279.0865 3268.1251 370.8944 0.0000 -34517.9004 3805.8180 0.0000 0.0000 0.0000 -24793.9764 0.0000 -24793.9764 -24793.9764 0.0000 -4348.4619 -3722.1400 104270.9078 -4348.4619 -3722.1400 LINE MINIMIZER BRACKET: DX 0.000130275 3.435e-05 DU -41.3049 2.64167 DUDX -624364 -6326.78 160401 PRESSURE: 204 -4789.94 -1653.77 557.363 -1653.77 -5143.46 385.754 557.363 385.754 -3145.92 GPRESSURE: 204 -4088.05 -1797.62 489.73 -1668.98 -4537.68 708.515 533.912 653.78 -2570.13 ENERGY: 204 2281.7714 3260.3726 370.6095 0.0000 -34511.5275 3802.1626 0.0000 0.0000 0.0000 -24796.6114 0.0000 -24796.6114 -24796.6114 0.0000 -4359.7727 -3731.9545 104270.9078 -4359.7727 -3731.9545 LINE MINIMIZER BRACKET: DX 0.000130275 3.435e-06 DU -41.3049 0.00668459 DUDX -624364 -6326.78 10268 LINE MINIMIZER REDUCING GRADIENT FROM 2.16169e+06 TO 2161.69 PRESSURE: 205 -4488.37 -1557.87 533.537 -1557.87 -4896.24 417.665 533.537 417.665 -3143.68 GPRESSURE: 205 -4026.62 -1658.69 347.073 -1649.28 -4496.84 601.848 432.82 584.353 -2874.36 ENERGY: 205 2071.4190 3170.5067 373.4970 0.0000 -34547.1990 3748.4693 0.0000 0.0000 0.0000 -25183.3069 0.0000 -25183.3069 -25183.3069 0.0000 -4176.0966 -3799.2733 104270.9078 -4176.0966 -3799.2733 PRESSURE: 206 -4207.75 -1464.69 480.692 -1464.69 -4632.82 447.334 480.692 447.334 -3171.56 GPRESSURE: 206 -3911.21 -1574.57 174.934 -1625.87 -4421.93 491.435 296.12 559.06 -3115.66 ENERGY: 206 1965.3950 3107.7079 374.5714 0.0000 -34583.3185 3734.5400 0.0000 0.0000 0.0000 -25401.1042 0.0000 -25401.1042 -25401.1042 0.0000 -4004.0424 -3816.2645 104270.9078 -4004.0424 -3816.2645 PRESSURE: 207 -3834.2 -1422.93 336.608 -1422.93 -4158.02 471.342 336.608 471.342 -3393.58 GPRESSURE: 207 -3646.34 -1585.47 -147.704 -1675.91 -4188.14 315.055 -11.8975 557.847 -3495.32 ENERGY: 207 2065.2881 3062.9914 379.5655 0.0000 -34656.8394 3788.4692 0.0000 0.0000 0.0000 -25360.5252 0.0000 -25360.5252 -25360.5252 0.0000 -3795.2645 -3776.5996 104270.9078 -3795.2645 -3776.5996 LINE MINIMIZER BRACKET: DX 0.0002214 0.000442801 DU -217.797 40.579 DUDX -1.33158e+06 -623400 775987 PRESSURE: 208 -4007.48 -1415.79 416.995 -1415.79 -4402.88 465.027 416.995 465.027 -3238.15 GPRESSURE: 208 -3795.04 -1547.71 21.0064 -1629.33 -4329.08 395.064 159.265 554.543 -3295.22 ENERGY: 208 1957.6440 3076.3602 374.8818 0.0000 -34615.1555 3747.5977 0.0000 0.0000 0.0000 -25458.6717 0.0000 -25458.6717 -25458.6717 0.0000 -3882.8386 -3806.4471 104270.9078 -3882.8386 -3806.4471 LINE MINIMIZER BRACKET: DX 0.000193025 0.000249776 DU -57.5676 98.1465 DUDX -623400 12958.1 775987 PRESSURE: 209 -4025.13 -1418.73 423.717 -1418.73 -4425.05 463.727 423.717 463.727 -3229.51 GPRESSURE: 209 -3806.79 -1548.14 36.042 -1627.63 -4339.32 404.061 173.284 554.69 -3278.06 ENERGY: 209 1954.8647 3078.5998 374.7200 0.0000 -34611.9565 3745.4285 0.0000 0.0000 0.0000 -25458.3434 0.0000 -25458.3434 -25458.3434 0.0000 -3893.2282 -3808.0595 104270.9078 -3893.2282 -3808.0595 LINE MINIMIZER BRACKET: DX 1.93025e-05 0.000249776 DU -0.328322 98.1465 DUDX -47067.1 12958.1 775987 PRESSURE: 210 -4011.25 -1416.38 418.449 -1416.38 -4407.65 464.753 418.449 464.753 -3236.24 GPRESSURE: 210 -3797.57 -1547.76 24.241 -1628.94 -4331.31 396.987 162.296 554.568 -3291.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 1956.9760 3076.8316 374.8429 0.0000 -34614.4632 3747.1143 0.0000 0.0000 0.0000 -25458.6984 0.0000 -25458.6984 -25458.6984 0.0000 -3885.0454 -3806.8034 104270.9078 -3885.0454 -3806.8034 LINE MINIMIZER BRACKET: DX 1.51292e-05 4.17327e-06 DU -0.355022 0.0267 DUDX -47067.1 30.8296 12958.1 LINE MINIMIZER REDUCING GRADIENT FROM 2.77326e+06 TO 2773.26 PRESSURE: 211 -4602.77 -1150.3 372.412 -1150.3 -4521.03 505.29 372.412 505.29 -3409.49 GPRESSURE: 211 -4332.49 -1233.84 151.869 -1426.94 -4391.37 591.006 246.744 574.3 -3550.43 ENERGY: 211 1937.8598 2941.5072 378.4996 0.0000 -34663.1622 3584.8300 0.0000 0.0000 0.0000 -25820.4657 0.0000 -25820.4657 -25820.4657 0.0000 -4177.7634 -4091.4298 104270.9078 -4177.7634 -4091.4298 PRESSURE: 212 -4866.08 -910.949 289.095 -910.949 -4644.64 571.995 289.095 571.995 -3643.99 GPRESSURE: 212 -4521.85 -984.16 183.27 -1234.58 -4443.23 784.487 263.944 645.802 -3791.15 ENERGY: 212 2000.0801 2861.8446 380.9316 0.0000 -34712.1995 3505.2500 0.0000 0.0000 0.0000 -25964.0933 0.0000 -25964.0933 -25964.0933 0.0000 -4384.9058 -4252.0760 104270.9078 -4384.9058 -4252.0760 PRESSURE: 213 -5454.4 -380.374 57.2579 -380.374 -4887.18 772.99 57.2579 772.99 -4319.84 GPRESSURE: 213 -4860.62 -458.768 130.639 -789.063 -4486.92 1155.05 136.725 898.544 -4261.15 ENERGY: 213 2380.4749 2887.7161 385.1394 0.0000 -34811.4469 3466.1820 0.0000 0.0000 0.0000 -25691.9345 0.0000 -25691.9345 -25691.9345 0.0000 -4887.1389 -4536.2282 104270.9078 -4887.1389 -4536.2282 LINE MINIMIZER BRACKET: DX 0.000176872 0.000353744 DU -143.628 272.159 DUDX -1.39012e+06 -258027 1.77484e+06 PRESSURE: 214 -4926.26 -848.402 264.801 -848.402 -4674.62 592.376 264.801 592.376 -3713.21 GPRESSURE: 214 -4559.24 -921.528 183.354 -1183.04 -4453.07 831.167 259.576 670.197 -3850.51 ENERGY: 214 2028.6389 2851.9341 381.5512 0.0000 -34724.5724 3492.8233 0.0000 0.0000 0.0000 -25969.6249 0.0000 -25969.6249 -25969.6249 0.0000 -4438.0321 -4287.6062 104270.9078 -4438.0321 -4287.6062 LINE MINIMIZER BRACKET: DX 4.4421e-05 0.000309323 DU -5.53167 277.69 DUDX -258027 8054.9 1.77484e+06 PRESSURE: 215 -4920.16 -854.718 267.289 -854.718 -4671.64 590.275 267.289 590.275 -3706.1 GPRESSURE: 215 -4555.51 -927.826 183.452 -1188.26 -4452.15 826.524 260.165 667.649 -3844.59 ENERGY: 215 2025.5453 2852.7442 381.4886 0.0000 -34723.3343 3493.9536 0.0000 0.0000 0.0000 -25969.6025 0.0000 -25969.6025 -25969.6025 0.0000 -4432.6343 -4284.0838 104270.9078 -4432.6343 -4284.0838 LINE MINIMIZER BRACKET: DX 4.4421e-06 0.000309323 DU -0.0224075 277.69 DUDX -18327.1 8054.9 1.77484e+06 PRESSURE: 216 -4924.39 -850.346 265.565 -850.346 -4673.7 591.728 265.565 591.728 -3711.02 GPRESSURE: 216 -4558.09 -923.466 183.384 -1184.64 -4452.79 829.739 259.759 669.41 -3848.69 ENERGY: 216 2027.6821 2852.1789 381.5319 0.0000 -34724.1919 3493.1682 0.0000 0.0000 0.0000 -25969.6307 0.0000 -25969.6307 -25969.6307 0.0000 -4436.3712 -4286.5248 104270.9078 -4436.3712 -4286.5248 LINE MINIMIZER BRACKET: DX 3.07635e-06 1.36575e-06 DU -0.0282015 0.00579396 DUDX -18327.1 -51.4056 8054.9 LINE MINIMIZER REDUCING GRADIENT FROM 2.07717e+06 TO 2077.17 PRESSURE: 217 -4946.31 -737.882 288.283 -737.882 -4717.84 649.115 288.283 649.115 -3825.04 GPRESSURE: 217 -4657.81 -732.208 295.821 -975.142 -4490.88 946.961 231.18 794.465 -3933.45 ENERGY: 217 1895.3644 2750.4381 382.4197 0.0000 -34780.6941 3452.7420 0.0000 0.0000 0.0000 -26299.7300 0.0000 -26299.7300 -26299.7300 0.0000 -4496.3974 -4360.7131 104270.9078 -4496.3974 -4360.7131 PRESSURE: 218 -5030.02 -625.272 302.758 -625.272 -4818.75 704.892 302.758 704.892 -3988.33 GPRESSURE: 218 -4784.14 -543.467 391.833 -769.976 -4532.95 1059.51 163.615 921.89 -4008.28 ENERGY: 218 1835.5207 2706.2065 382.9292 0.0000 -34837.8069 3435.1708 0.0000 0.0000 0.0000 -26477.9796 0.0000 -26477.9796 -26477.9796 0.0000 -4612.3643 -4441.7868 104270.9078 -4612.3643 -4441.7868 PRESSURE: 219 -5415.88 -388.323 325.011 -388.323 -5200.37 792.816 325.011 792.816 -4443.72 GPRESSURE: 219 -5138.87 -164.839 568.809 -377.174 -4624.38 1258.05 -69.9357 1144.89 -4121.46 ENERGY: 219 1957.9175 2773.2854 381.9119 0.0000 -34953.7638 3467.4926 0.0000 0.0000 0.0000 -26373.1564 0.0000 -26373.1564 -26373.1564 0.0000 -5019.9886 -4628.2387 104270.9078 -5019.9886 -4628.2387 LINE MINIMIZER BRACKET: DX 0.00019549 0.000390981 DU -178.25 104.823 DUDX -1.29899e+06 -526135 1.09884e+06 PRESSURE: 220 -5122.81 -550.37 309.379 -550.37 -4918.73 738.614 309.379 738.614 -4122.59 GPRESSURE: 220 -4884.9 -419.667 449.693 -638.923 -4563.81 1129.23 99.0298 1002.87 -4053.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 1838.3582 2706.1388 382.8039 0.0000 -34875.9567 3435.7714 0.0000 0.0000 0.0000 -26512.8844 0.0000 -26512.8844 -26512.8844 0.0000 -4721.3791 -4500.7042 104270.9078 -4721.3791 -4500.7042 LINE MINIMIZER BRACKET: DX 0.000129501 0.00026148 DU -34.9048 139.728 DUDX -526135 -10886.9 1.09884e+06 PRESSURE: 221 -5145.42 -535.004 310.701 -535.004 -4942.27 744.959 310.701 744.959 -4152 GPRESSURE: 221 -4906.99 -394.566 461.318 -612.837 -4570.35 1142.74 84.3693 1018.59 -4061.89 ENERGY: 221 1843.2717 2708.8247 382.7357 0.0000 -34883.6916 3437.0753 0.0000 0.0000 0.0000 -26511.7842 0.0000 -26511.7842 -26511.7842 0.0000 -4746.5668 -4513.0806 104270.9078 -4746.5668 -4513.0806 LINE MINIMIZER BRACKET: DX 0.000129501 2.6148e-05 DU -34.9048 1.10013 DUDX -526135 -10886.9 95183.2 PRESSURE: 222 -5125.07 -548.797 309.514 -548.797 -4921.1 739.272 309.514 739.272 -4125.59 GPRESSURE: 222 -4887.15 -417.091 450.886 -636.239 -4564.48 1130.62 97.5466 1004.49 -4054.29 ENERGY: 222 1838.7944 2706.3734 382.7974 0.0000 -34876.7516 3435.8870 0.0000 0.0000 0.0000 -26512.8994 0.0000 -26512.8994 -26512.8994 0.0000 -4723.9209 -4501.9715 104270.9078 -4723.9209 -4501.9715 LINE MINIMIZER BRACKET: DX 2.68759e-06 2.34604e-05 DU -0.0150199 1.11515 DUDX -10886.9 -25.8597 95183.2 LINE MINIMIZER REDUCING GRADIENT FROM 1.74414e+06 TO 1744.14 PRESSURE: 223 -5414.65 -461.746 180.018 -461.746 -5104.81 940.305 180.018 940.305 -4432.45 GPRESSURE: 223 -4927.02 -393.354 331.025 -611.471 -4665.48 1252.97 86.9329 1094.13 -4288.34 ENERGY: 223 1747.4565 2652.8685 381.2181 0.0000 -34933.4158 3370.7176 0.0000 0.0000 0.0000 -26781.1552 0.0000 -26781.1552 -26781.1552 0.0000 -4983.9704 -4626.9474 104270.9078 -4983.9704 -4626.9474 PRESSURE: 224 -5755.06 -411.643 82.9734 -411.643 -5317.03 1098.25 82.9734 1098.25 -4761.45 GPRESSURE: 224 -5021.6 -377.17 245.828 -569.335 -4768.68 1342.93 61.7223 1159.64 -4495 ENERGY: 224 1731.2720 2632.8375 379.7461 0.0000 -34990.6050 3328.9550 0.0000 0.0000 0.0000 -26917.7945 0.0000 -26917.7945 -26917.7945 0.0000 -5277.8461 -4761.7579 104270.9078 -5277.8461 -4761.7579 PRESSURE: 225 -6643.1 -376.685 -43.7059 -376.685 -5814.8 1285.35 -43.7059 1285.35 -5464.94 GPRESSURE: 225 -5380.04 -371.172 138.816 -441.534 -4914.38 1440.62 -35.4338 1177.45 -4813.71 ENERGY: 225 1938.9318 2692.4201 377.7605 0.0000 -35106.5910 3313.9579 0.0000 0.0000 0.0000 -26783.5208 0.0000 -26783.5208 -26783.5208 0.0000 -5974.2790 -5036.0402 104270.9078 -5974.2790 -5036.0402 LINE MINIMIZER BRACKET: DX 0.00019106 0.000382119 DU -136.639 134.274 DUDX -1.06175e+06 -366325 1.09061e+06 PRESSURE: 226 -5953.69 -395.564 43.3443 -395.564 -5436.68 1163.23 43.3443 1163.23 -4936.63 GPRESSURE: 226 -5091.47 -371.345 211.928 -542.119 -4817.85 1378.67 43.1829 1181.72 -4589.5 ENERGY: 226 1753.1092 2635.6378 379.0999 0.0000 -35019.9935 3316.1866 0.0000 0.0000 0.0000 -26935.9601 0.0000 -26935.9601 -26935.9601 0.0000 -5442.3368 -4832.9386 104270.9078 -5442.3368 -4832.9386 LINE MINIMIZER BRACKET: DX 9.75175e-05 0.000284602 DU -18.1656 152.439 DUDX -366325 -5469.54 1.09061e+06 PRESSURE: 227 -6015.18 -391.85 32.8335 -391.85 -5472.87 1180.16 32.8335 1180.16 -4988.56 GPRESSURE: 227 -5114.65 -370.032 203.002 -533.505 -4831.24 1387.84 37.0246 1186.37 -4615.61 ENERGY: 227 1763.4196 2638.0927 378.9274 0.0000 -35028.5974 3313.5538 0.0000 0.0000 0.0000 -26934.6039 0.0000 -26934.6039 -26934.6039 0.0000 -5492.2034 -4853.8311 104270.9078 -5492.2034 -4853.8311 LINE MINIMIZER BRACKET: DX 9.75175e-05 2.84602e-05 DU -18.1656 1.35626 DUDX -366325 -5469.54 100857 PRESSURE: 228 -5959.77 -395.176 42.2759 -395.176 -5440.28 1164.97 42.2759 1164.97 -4941.81 GPRESSURE: 228 -5093.73 -371.207 211.02 -541.273 -4819.21 1379.62 42.5855 1182.23 -4592.14 ENERGY: 228 1754.0595 2635.8502 379.0823 0.0000 -35020.8537 3315.9008 0.0000 0.0000 0.0000 -26935.9609 0.0000 -26935.9609 -26935.9609 0.0000 -5447.2875 -4835.0283 104270.9078 -5447.2875 -4835.0283 LINE MINIMIZER BRACKET: DX 2.84602e-06 2.56142e-05 DU -0.000722772 1.35698 DUDX -5469.54 5140.41 100857 LINE MINIMIZER REDUCING GRADIENT FROM 1.70911e+06 TO 1709.11 PRESSURE: 229 -6124.31 -396.556 42.9629 -396.556 -5487.09 1242.4 42.9629 1242.4 -4997.81 GPRESSURE: 229 -5245.52 -340.356 143.786 -447.354 -4896.43 1329.72 -9.73077 1170.85 -4652.78 ENERGY: 229 1658.5285 2561.1644 377.3577 0.0000 -35072.7368 3290.1939 0.0000 0.0000 0.0000 -27185.4923 0.0000 -27185.4923 -27185.4923 0.0000 -5536.4031 -4931.5752 104270.9078 -5536.4031 -4931.5752 PRESSURE: 230 -6378.84 -400.385 32.1004 -400.385 -5587.97 1317.78 32.1004 1317.78 -5089.05 GPRESSURE: 230 -5418.29 -313.361 66.3587 -351.081 -4975.59 1280.5 -71.8035 1151.36 -4699.26 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 1630.4226 2515.4099 375.8672 0.0000 -35125.0728 3275.9331 0.0000 0.0000 0.0000 -27327.4400 0.0000 -27327.4400 -27327.4400 0.0000 -5685.2877 -5031.0455 104270.9078 -5685.2877 -5031.0455 PRESSURE: 231 -7137.53 -446.442 -43.8101 -446.442 -5942.55 1445.37 -43.8101 1445.37 -5339.74 GPRESSURE: 231 -5842.86 -303.521 -141.909 -159.576 -5116.86 1175.39 -208.038 1047.79 -4675.59 ENERGY: 231 1786.6014 2511.7519 374.0515 0.0000 -35231.3142 3290.8948 0.0000 0.0000 0.0000 -27268.0145 0.0000 -27268.0145 -27268.0145 0.0000 -6139.9395 -5211.7711 104270.9078 -6139.9395 -5211.7711 LINE MINIMIZER BRACKET: DX 0.000177001 0.000354003 DU -141.948 59.4255 DUDX -1.1086e+06 -491294 864217 PRESSURE: 232 -6625.39 -409.294 13.8237 -409.294 -5697.84 1371.09 13.8237 1371.09 -5177.37 GPRESSURE: 232 -5562.74 -300.739 -0.9949 -279.086 -5034.13 1243.62 -122.255 1127.25 -4717.82 ENERGY: 232 1654.7562 2500.3898 374.9781 0.0000 -35164.4096 3273.4637 0.0000 0.0000 0.0000 -27360.8217 0.0000 -27360.8217 -27360.8217 0.0000 -5833.5331 -5104.8978 104270.9078 -5833.5331 -5104.8978 LINE MINIMIZER BRACKET: DX 0.000131925 0.000222078 DU -33.3818 92.8072 DUDX -491294 -11012.6 864217 PRESSURE: 233 -6671.4 -411.573 9.72853 -411.573 -5719.1 1379.62 9.72853 1379.62 -5193.48 GPRESSURE: 233 -5588.52 -299.512 -13.3431 -267.002 -5043.64 1237.28 -130.928 1121.94 -4718.78 ENERGY: 233 1662.7480 2499.4697 374.8514 0.0000 -35171.0593 3273.8465 0.0000 0.0000 0.0000 -27360.1437 0.0000 -27360.1437 -27360.1437 0.0000 -5861.3281 -5116.9780 104270.9078 -5861.3281 -5116.9780 LINE MINIMIZER BRACKET: DX 0.000131925 2.22078e-05 DU -33.3818 0.678067 DUDX -491294 -11012.6 72195.5 PRESSURE: 234 -6631.42 -409.58 13.2994 -409.58 -5700.61 1372.23 13.2994 1372.23 -5179.5 GPRESSURE: 234 -5566.14 -300.559 -2.61268 -277.483 -5035.4 1242.78 -123.403 1126.57 -4717.99 ENERGY: 234 1655.7502 2500.2413 374.9609 0.0000 -35165.2909 3273.5001 0.0000 0.0000 0.0000 -27360.8384 0.0000 -27360.8384 -27360.8384 0.0000 -5837.1747 -5106.5095 104270.9078 -5837.1747 -5106.5095 LINE MINIMIZER BRACKET: DX 2.94336e-06 1.92644e-05 DU -0.0166702 0.694737 DUDX -11012.6 -28.6347 72195.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.73181e+06 TO 1731.81 PRESSURE: 235 -6676.63 -360.305 -27.1221 -360.305 -5748.44 1448.78 -27.1221 1448.78 -5102.14 GPRESSURE: 235 -5674.03 -198.764 -89.6924 -167.924 -5161.24 1202.74 -203.408 1154.78 -4698.72 ENERGY: 235 1574.4848 2411.1120 373.2514 0.0000 -35209.2342 3253.2996 0.0000 0.0000 0.0000 -27597.0864 0.0000 -27597.0864 -27597.0864 0.0000 -5842.4059 -5177.9974 104270.9078 -5842.4059 -5177.9974 PRESSURE: 236 -6818.43 -318.538 -77.9321 -318.538 -5858.95 1528.72 -77.9321 1528.72 -5046.96 GPRESSURE: 236 -5792.55 -104.729 -184.328 -81.7288 -5290.01 1177.75 -281.401 1179.36 -4639.96 ENERGY: 236 1552.4597 2353.2728 371.9772 0.0000 -35253.5849 3244.6203 0.0000 0.0000 0.0000 -27731.2549 0.0000 -27731.2549 -27731.2549 0.0000 -5908.1134 -5240.8403 104270.9078 -5908.1134 -5240.8403 PRESSURE: 237 -7373.38 -262.333 -277.818 -262.333 -6230.04 1660.38 -277.818 1660.38 -5056.7 GPRESSURE: 237 -6054.26 67.3479 -450.668 11.8978 -5547.45 1112.98 -391.663 1195 -4357.94 ENERGY: 237 1691.5788 2325.8118 370.4549 0.0000 -35343.7471 3262.6045 0.0000 0.0000 0.0000 -27693.2971 0.0000 -27693.2971 -27693.2971 0.0000 -6220.0428 -5319.8831 104270.9078 -6220.0428 -5319.8831 LINE MINIMIZER BRACKET: DX 0.00016622 0.000332441 DU -134.168 37.9577 DUDX -1.11247e+06 -503395 758595 PRESSURE: 238 -7004.86 -290.685 -140.067 -290.685 -5989.66 1590.47 -140.067 1590.47 -5028.69 GPRESSURE: 238 -5896.75 -30.5973 -274.029 -30.0347 -5395.63 1160.69 -337.038 1192.57 -4557.72 ENERGY: 238 1579.0939 2328.2371 371.1693 0.0000 -35290.0841 3245.6437 0.0000 0.0000 0.0000 -27765.9401 0.0000 -27765.9401 -27765.9401 0.0000 -6007.7385 -5283.3690 104270.9078 -6007.7385 -5283.3690 LINE MINIMIZER BRACKET: DX 0.000135489 0.000196952 DU -34.6852 72.6429 DUDX -503395 -7150.93 758595 PRESSURE: 239 -7036.85 -287.127 -151.177 -287.127 -6011.3 1598.8 -151.177 1598.8 -5028.53 GPRESSURE: 239 -5912.3 -20.0674 -288.665 -23.9405 -5411.04 1157.64 -344.147 1193.87 -4542.55 ENERGY: 239 1586.3620 2326.1898 371.0676 0.0000 -35295.4154 3246.4378 0.0000 0.0000 0.0000 -27765.3582 0.0000 -27765.3582 -27765.3582 0.0000 -6025.5581 -5288.6278 104270.9078 -6025.5581 -5288.6278 LINE MINIMIZER BRACKET: DX 0.000135489 1.96952e-05 DU -34.6852 0.581907 DUDX -503395 -7150.93 66135.8 PRESSURE: 240 -7008.01 -290.324 -141.154 -290.324 -5991.8 1591.32 -141.154 1591.32 -5028.64 GPRESSURE: 240 -5898.3 -29.541 -275.471 -29.41 -5397.17 1160.4 -337.763 1192.71 -4556.25 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 1579.7815 2328.0144 371.1589 0.0000 -35290.6170 3245.7153 0.0000 0.0000 0.0000 -27765.9468 0.0000 -27765.9468 -27765.9468 0.0000 -6009.4833 -5283.9072 104270.9078 -6009.4833 -5283.9072 LINE MINIMIZER BRACKET: DX 1.96952e-06 1.77257e-05 DU -0.00673899 0.588646 DUDX -7150.93 156.633 66135.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.98768e+06 TO 1987.68 PRESSURE: 241 -7054.32 -206.42 -257.288 -206.42 -6087.39 1625.86 -257.288 1625.86 -5266.13 GPRESSURE: 241 -5886.9 71.8995 -299.698 8.7848 -5570.11 1173.93 -347.749 1252.29 -4794.29 ENERGY: 241 1522.5813 2244.7021 369.9037 0.0000 -35329.2755 3184.6238 0.0000 0.0000 0.0000 -28007.4646 0.0000 -28007.4646 -28007.4646 0.0000 -6135.9442 -5417.0965 104270.9078 -6135.9442 -5417.0965 PRESSURE: 242 -7150.34 -141.336 -354.763 -141.336 -6226.5 1629.6 -354.763 1629.6 -5542.42 GPRESSURE: 242 -5892.31 149.663 -328.576 31.9351 -5734.86 1163.59 -335.568 1285.59 -4948.06 ENERGY: 242 1521.4898 2196.9749 369.4496 0.0000 -35368.7604 3145.4308 0.0000 0.0000 0.0000 -28135.4153 0.0000 -28135.4153 -28135.4153 0.0000 -6306.4199 -5525.0771 104270.9078 -6306.4199 -5525.0771 PRESSURE: 243 -7540.9 -61.1023 -483.561 -61.1023 -6544.38 1599.74 -483.561 1599.74 -6140.83 GPRESSURE: 243 -5954.97 262.894 -365.599 -57.2993 -5950.63 1094.75 -309.247 1351.75 -5005.51 ENERGY: 243 1696.1506 2214.3799 370.5488 0.0000 -35450.2207 3147.0484 0.0000 0.0000 0.0000 -28022.0930 0.0000 -28022.0930 -28022.0930 0.0000 -6742.0372 -5637.0388 104270.9078 -6742.0372 -5637.0388 LINE MINIMIZER BRACKET: DX 0.000148627 0.000297254 DU -127.951 113.322 DUDX -1.25197e+06 -462038 1.26367e+06 PRESSURE: 244 -7228.72 -111.886 -396.713 -111.886 -6313.75 1623.39 -396.713 1623.39 -5702.45 GPRESSURE: 244 -5903.96 186.146 -341.422 31.3268 -5813.67 1150.08 -327.328 1300.21 -4997.72 ENERGY: 244 1545.2313 2186.6873 369.4979 0.0000 -35390.7471 3134.5699 0.0000 0.0000 0.0000 -28154.7606 0.0000 -28154.7606 -28154.7606 0.0000 -6414.9704 -5571.7844 104270.9078 -6414.9704 -5571.7844 LINE MINIMIZER BRACKET: DX 8.14346e-05 0.000215819 DU -19.3454 132.668 DUDX -462038 -10869.1 1.26367e+06 PRESSURE: 245 -7252.93 -104.858 -406.652 -104.858 -6337.53 1621.23 -406.652 1621.23 -5745.5 GPRESSURE: 245 -5907.96 195.177 -344.394 28.8857 -5832.64 1145.75 -325.293 1304.23 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1193.97 -321.96 1352.22 -5099.99 ENERGY: 247 1460.6348 2125.1487 369.9195 0.0000 -35426.1486 3093.5209 0.0000 0.0000 0.0000 -28376.9247 0.0000 -28376.9247 -28376.9247 0.0000 -6466.6677 -5650.4004 104270.9078 -6466.6677 -5650.4004 PRESSURE: 248 -7044.04 35.6891 -498.259 35.6891 -6541.61 1545.12 -498.259 1545.12 -6132.99 GPRESSURE: 248 -5919.72 287.095 -324.135 138.962 -6102.49 1243.21 -307.528 1414.82 -5125.51 ENERGY: 248 1437.7391 2098.3967 371.0227 0.0000 -35461.7819 3069.6023 0.0000 0.0000 0.0000 -28485.0211 0.0000 -28485.0211 -28485.0211 0.0000 -6572.8804 -5715.9056 104270.9078 -6572.8804 -5715.9056 PRESSURE: 249 -7198.25 167.643 -628.692 167.643 -6957.31 1502 -628.692 1502 -6535.01 GPRESSURE: 249 -6070.07 405.866 -368.595 280.328 -6332.15 1427.39 -181.029 1636.01 -4740.55 ENERGY: 249 1595.2935 2154.5802 373.3765 0.0000 -35535.2149 3096.0764 0.0000 0.0000 0.0000 -28315.8884 0.0000 -28315.8884 -28315.8884 0.0000 -6896.8580 -5714.2555 104270.9078 -6896.8580 -5714.2555 LINE MINIMIZER BRACKET: DX 0.000148637 0.000297275 DU -108.096 169.133 DUDX -1.11826e+06 -326475 1.5658e+06 PRESSURE: 250 -7047.25 60.5519 -515.762 60.5519 -6607.66 1532.46 -515.762 1532.46 -6217.2 GPRESSURE: 250 -5936.74 306.64 -323.039 161.46 -6154.5 1264.62 -298.138 1442.25 -5110.64 Info: Benchmark time: 2 CPUs 0.330183 s/step 1.91078 days/ns 13.9616 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 1445.5970 2097.6023 371.4673 0.0000 -35474.9639 3065.8237 0.0000 0.0000 0.0000 -28494.4736 0.0000 -28494.4736 -28494.4736 0.0000 -6624.0368 -5733.9612 104270.9078 -6624.0368 -5733.9612 LINE MINIMIZER BRACKET: DX 5.4194e-05 0.000243081 DU -9.45257 178.585 DUDX -326475 -20566 1.5658e+06 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 250 PRESSURE: 251 -7052.48 71.6227 -524.061 71.6227 -6639.18 1527.14 -524.061 1527.14 -6254.73 GPRESSURE: 251 -5945.83 315.811 -323.163 171.893 -6177.03 1275.18 -292.765 1455.63 -5098.63 ENERGY: 251 1452.0305 2098.8316 371.6651 0.0000 -35480.9074 3065.1186 0.0000 0.0000 0.0000 -28493.2614 0.0000 -28493.2614 -28493.2614 0.0000 -6648.7957 -5740.4954 104270.9078 -6648.7957 -5740.4954 LINE MINIMIZER BRACKET: DX 5.4194e-05 2.43081e-05 DU -9.45257 1.21219 DUDX -326475 -20566 120580 PRESSURE: 252 -7047.87 62.1718 -516.954 62.1718 -6612.19 1531.67 -516.954 1531.67 -6222.7 GPRESSURE: 252 -5938.01 307.964 -323.03 162.97 -6157.83 1266.12 -297.405 1444.16 -5109.12 ENERGY: 252 1446.4229 2097.7203 371.4963 0.0000 -35475.8310 3065.6808 0.0000 0.0000 0.0000 -28494.5107 0.0000 -28494.5107 -28494.5107 0.0000 -6627.5883 -5734.9851 104270.9078 -6627.5883 -5734.9851 LINE MINIMIZER BRACKET: DX 3.54887e-06 2.07592e-05 DU -0.0370279 1.24921 DUDX -20566 -122.292 120580 LINE MINIMIZER REDUCING GRADIENT FROM 1.67753e+06 TO 1677.53 PRESSURE: 253 -6914.42 111.144 -546.77 111.144 -6666.22 1497.33 -546.77 1497.33 -6291.45 GPRESSURE: 253 -6016.58 327.309 -313.884 228.407 -6231.23 1363.95 -271.796 1506.03 -5110.14 ENERGY: 253 1366.1696 2047.1364 372.3803 0.0000 -35508.1425 3038.3482 0.0000 0.0000 0.0000 -28684.1080 0.0000 -28684.1080 -28684.1080 0.0000 -6624.0315 -5785.9833 104270.9078 -6624.0315 -5785.9833 PRESSURE: 254 -6868.58 161.12 -588.152 161.12 -6722.91 1470.42 -588.152 1470.42 -6344.83 GPRESSURE: 254 -6124.4 349.621 -325.178 280.276 -6249.82 1483.45 -207.021 1601.2 -4965.51 ENERGY: 254 1354.4130 2029.3461 373.1546 0.0000 -35540.8667 3037.5965 0.0000 0.0000 0.0000 -28746.3566 0.0000 -28746.3566 -28746.3566 0.0000 -6645.4395 -5779.9105 104270.9078 -6645.4395 -5779.9105 PRESSURE: 255 -6997.54 308.508 -751.239 308.508 -6864.5 1488.48 -751.239 1488.48 -5916.34 GPRESSURE: 255 -6442.18 384.303 -549.265 436.207 -6104.75 1910.62 343.105 2307.77 -3040.69 ENERGY: 255 1546.4267 2096.7803 375.0313 0.0000 -35607.2085 3179.6903 0.0000 0.0000 0.0000 -28409.2799 0.0000 -28409.2799 -28409.2799 0.0000 -6592.7921 -5195.8750 104270.9078 -6592.7921 -5195.8750 LINE MINIMIZER BRACKET: DX 0.00014923 0.000298461 DU -62.2486 337.077 DUDX -855389 37307.8 2.43257e+06 PRESSURE: 256 -6869.46 155.94 -583.126 155.94 -6716.9 1472.41 -583.126 1472.41 -6341.95 GPRESSURE: 256 -6112.23 347.365 -322.335 274.996 -6250.46 1469.64 -216.195 1588.87 -4990.33 ENERGY: 256 1352.4513 2029.5924 373.0755 0.0000 -35537.5769 3036.2507 0.0000 0.0000 0.0000 -28746.2071 0.0000 -28746.2071 -28746.2071 0.0000 -6642.7694 -5784.3394 104270.9078 -6642.7694 -5784.3394 LINE MINIMIZER BRACKET: DX 1.4923e-05 0.000298461 DU -0.149529 337.077 DUDX -56739.6 37307.8 2.43257e+06 PRESSURE: 257 -6868.84 159.073 -586.142 159.073 -6720.53 1471.19 -586.142 1471.19 -6343.81 GPRESSURE: 257 -6119.57 348.736 -323.996 278.186 -6250.14 1477.95 -210.729 1596.24 -4975.66 ENERGY: 257 1353.5556 2029.4021 373.1233 0.0000 -35539.5711 3037.0234 0.0000 0.0000 0.0000 -28746.4667 0.0000 -28746.4667 -28746.4667 0.0000 -6644.3932 -5781.7925 104270.9078 -6644.3932 -5781.7925 LINE MINIMIZER BRACKET: DX 9.04123e-06 5.8818e-06 DU -0.259646 0.110117 DUDX -56739.6 80.8452 37307.8 LINE MINIMIZER REDUCING GRADIENT FROM 1.49355e+06 TO 1493.55 PRESSURE: 258 -6803.14 203.981 -588.08 203.981 -6715.23 1427.74 -588.08 1427.74 -6277.54 GPRESSURE: 258 -6248.2 351.05 -317.099 292.873 -6252.58 1524.44 -178.745 1630.75 -4966.03 ENERGY: 258 1288.6898 1977.1571 373.5962 0.0000 -35570.5443 3019.2076 0.0000 0.0000 0.0000 -28911.8937 0.0000 -28911.8937 -28911.8937 0.0000 -6598.6355 -5822.2683 104270.9078 -6598.6355 -5822.2683 PRESSURE: 259 -6821.06 261.456 -581.967 261.456 -6757.16 1358.31 -581.967 1358.31 -6252.37 GPRESSURE: 259 -6387.87 365.585 -290.886 300.755 -6261.28 1539.53 -121.569 1676.72 -4895.05 ENERGY: 259 1294.8423 1957.1958 374.2402 0.0000 -35601.8741 3013.8717 0.0000 0.0000 0.0000 -28961.7240 0.0000 -28961.7240 -28961.7240 0.0000 -6610.1987 -5848.0679 104270.9078 -6610.1987 -5848.0679 PRESSURE: 260 -7087.97 395.505 -514.517 395.505 -7028.79 1103.31 -514.517 1103.31 -6468.59 GPRESSURE: 260 -6672.82 448.853 -101.805 299.345 -6354.87 1415.09 6.65691 1685.7 -4867.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 1525.4419 2014.1763 376.1424 0.0000 -35665.8050 3020.2721 0.0000 0.0000 0.0000 -28729.7723 0.0000 -28729.7723 -28729.7723 0.0000 -6861.7857 -5965.1590 104270.9078 -6861.7857 -5965.1590 LINE MINIMIZER BRACKET: DX 0.000149928 0.000299855 DU -49.8304 231.952 DUDX -715304 46894.1 1.48151e+06 PRESSURE: 261 -6815.56 255.181 -583.253 255.181 -6750.39 1366.74 -583.253 1366.74 -6252.47 GPRESSURE: 261 -6373.63 363.321 -295.159 300.166 -6259.59 1539.93 -128.297 1672 -4903.98 ENERGY: 261 1291.0012 1957.7286 374.1671 0.0000 -35598.7245 3013.9623 0.0000 0.0000 0.0000 -28961.8653 0.0000 -28961.8653 -28961.8653 0.0000 -6606.1382 -5845.7327 104270.9078 -6606.1382 -5845.7327 LINE MINIMIZER BRACKET: DX 0.000134935 1.49928e-05 DU -49.9716 0.141255 DUDX -715304 -28230.5 46894.1 PRESSURE: 262 -6817.53 257.52 -582.792 257.52 -6752.86 1363.62 -582.792 1363.62 -6252.34 GPRESSURE: 262 -6378.97 364.145 -293.611 300.392 -6260.2 1539.83 -125.797 1673.77 -4900.64 ENERGY: 262 1292.3567 1957.4908 374.1943 0.0000 -35599.9047 3013.9187 0.0000 0.0000 0.0000 -28961.9442 0.0000 -28961.9442 -28961.9442 0.0000 -6607.5792 -5846.6044 104270.9078 -6607.5792 -5846.6044 LINE MINIMIZER BRACKET: DX 5.62059e-06 9.37218e-06 DU -0.0789314 0.220187 DUDX -28230.5 -31.6639 46894.1 LINE MINIMIZER REDUCING GRADIENT FROM 1.45786e+06 TO 1457.86 PRESSURE: 263 -6836.98 308.779 -532.744 308.779 -6843.48 1269.62 -532.744 1269.62 -6332.57 GPRESSURE: 263 -6487.2 381.693 -213.397 284.422 -6374.98 1417.64 -198.733 1529.65 -5344.78 ENERGY: 263 1270.6513 1909.4651 374.6879 0.0000 -35633.1453 2964.7562 0.0000 0.0000 0.0000 -29113.5848 0.0000 -29113.5848 -29113.5848 0.0000 -6671.0111 -6068.9866 104270.9078 -6671.0111 -6068.9866 PRESSURE: 264 -6914.98 352.476 -513.24 352.476 -6973.06 1191.79 -513.24 1191.79 -6448.61 GPRESSURE: 264 -6612.48 378.768 -184.471 275.663 -6485.48 1338.52 -247.793 1421.17 -5698.66 ENERGY: 264 1321.0254 1891.1343 375.4474 0.0000 -35667.0545 2931.9618 0.0000 0.0000 0.0000 -29147.4856 0.0000 -29147.4856 -29147.4856 0.0000 -6778.8847 -6265.5388 104270.9078 -6778.8847 -6265.5388 PRESSURE: 265 -7238.1 413.475 -506.999 413.475 -7370.29 1048.96 -506.999 1048.96 -6794.82 GPRESSURE: 265 -6870.95 327.166 -180.879 259.974 -6709.77 1255.65 -265.811 1278.25 -6182.91 ENERGY: 265 1637.9073 1942.9467 377.7991 0.0000 -35736.7135 2912.8787 0.0000 0.0000 0.0000 -28865.1817 0.0000 -28865.1817 -28865.1817 0.0000 -7134.4038 -6587.8748 104270.9078 -7134.4038 -6587.8748 LINE MINIMIZER BRACKET: DX 0.00014426 0.000288519 DU -33.9008 282.304 DUDX -642996 171728 1.78702e+06 PRESSURE: 266 -6893.5 343.735 -515.531 343.735 -6942.04 1207.18 -515.531 1207.18 -6421.46 GPRESSURE: 266 -6585.05 380.683 -187.7 276.994 -6462.16 1352.21 -239.681 1441.09 -5631.76 ENERGY: 266 1304.3792 1892.5339 375.2648 0.0000 -35659.8445 2937.5561 0.0000 0.0000 0.0000 -29150.1104 0.0000 -29150.1104 -29150.1104 0.0000 -6752.3335 -6226.3213 104270.9078 -6752.3335 -6226.3213 LINE MINIMIZER BRACKET: DX 0.000113805 3.04547e-05 DU -36.5256 2.62482 DUDX -642996 413.42 171728 LINE MINIMIZER REDUCING GRADIENT FROM 1.23368e+06 TO 1233.68 PRESSURE: 267 -6892.19 380.477 -514.135 380.477 -7041.48 1212.34 -514.135 1212.34 -6392.12 GPRESSURE: 267 -6631.62 372.313 -206.344 296.552 -6590.79 1297.88 -288.473 1355.08 -5890.32 ENERGY: 267 1288.2019 1835.9074 375.9335 0.0000 -35694.1839 2904.9750 0.0000 0.0000 0.0000 -29289.1661 0.0000 -29289.1661 -29289.1661 0.0000 -6775.2645 -6370.9088 104270.9078 -6775.2645 -6370.9088 PRESSURE: 268 -6936.24 412.533 -519.93 412.533 -7170.15 1221.51 -519.93 1221.51 -6391.43 GPRESSURE: 268 -6679.22 353.812 -239.678 314.511 -6714.17 1258.65 -317.589 1292.74 -6073.97 ENERGY: 268 1324.5036 1802.0973 376.8607 0.0000 -35729.1124 2886.1325 0.0000 0.0000 0.0000 -29339.5183 0.0000 -29339.5183 -29339.5183 0.0000 -6832.6075 -6489.1197 104270.9078 -6832.6075 -6489.1197 PRESSURE: 269 -7138.85 434.087 -513.466 434.087 -7511.53 1224.76 -513.466 1224.76 -6519.63 GPRESSURE: 269 -6742.8 259.088 -316.714 315.327 -6930.87 1205.77 -325.391 1187.15 -6325.62 ENERGY: 269 1548.4258 1805.9730 379.3251 0.0000 -35800.6283 2886.8526 0.0000 0.0000 0.0000 -29180.0518 0.0000 -29180.0518 -29180.0518 0.0000 -7056.6694 -6666.4291 104270.9078 -7056.6694 -6666.4291 LINE MINIMIZER BRACKET: DX 0.000149666 0.000299332 DU -50.3522 159.466 DUDX -629226 -45964.3 1.12001e+06 PRESSURE: 270 -6950.27 417.936 -521.041 417.936 -7199.5 1223.3 -521.041 1223.3 -6395.98 GPRESSURE: 270 -6688.28 348.589 -247.118 317.433 -6738.17 1252.13 -321.473 1281.91 -6104.7 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 1337.9317 1798.1345 377.0750 0.0000 -35736.1634 2883.8565 0.0000 0.0000 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2868.4458 0.0000 0.0000 0.0000 -29477.5952 0.0000 -29477.5952 -29477.5952 0.0000 -6834.8729 -6547.0607 104270.9078 -6834.8729 -6547.0607 PRESSURE: 273 -6922.59 481.82 -486.055 481.82 -7374.75 1276 -486.055 1276 -6335.75 GPRESSURE: 273 -6613.57 347.256 -306.051 408.003 -6906.05 1182.98 -323.394 1175.54 -6249.03 ENERGY: 273 1320.6967 1709.2162 378.7512 0.0000 -35804.7354 2860.8111 0.0000 0.0000 0.0000 -29535.2601 0.0000 -29535.2601 -29535.2601 0.0000 -6877.6975 -6589.5513 104270.9078 -6877.6975 -6589.5513 PRESSURE: 274 -7092.16 519.04 -384.832 519.04 -7719.85 1263.12 -384.832 1263.12 -6486.23 GPRESSURE: 274 -6521.4 277.687 -379.551 461.328 -7057.21 1116.57 -282.6 1040.8 -6362.88 ENERGY: 274 1506.9979 1714.0600 380.7135 0.0000 -35879.1165 2874.8979 0.0000 0.0000 0.0000 -29402.4472 0.0000 -29402.4472 -29402.4472 0.0000 -7099.4143 -6647.1642 104270.9078 -7099.4143 -6647.1642 LINE MINIMIZER BRACKET: DX 0.000140349 0.000280699 DU -57.665 132.813 DUDX -697893 -121801 1.08271e+06 PRESSURE: 275 -6931.58 487.468 -479.413 487.468 -7403.21 1278.2 -479.413 1278.2 -6341.88 GPRESSURE: 275 -6606.08 344.054 -313.109 416.02 -6923.76 1175.66 -321.637 1163.59 -6262.26 ENERGY: 275 1330.5895 1705.3163 378.9460 0.0000 -35812.2777 2860.3827 0.0000 0.0000 0.0000 -29537.0432 0.0000 -29537.0432 -29537.0432 0.0000 -6892.2248 -6597.3647 104270.9078 -6892.2248 -6597.3647 LINE MINIMIZER BRACKET: DX 2.8733e-05 0.000251966 DU -1.7831 134.596 DUDX -121801 -2184.08 1.08271e+06 PRESSURE: 276 -6941.11 492.138 -472.985 492.138 -7429.49 1279.54 -472.985 1279.54 -6349.07 GPRESSURE: 276 -6599.31 340.651 -319.377 422.685 -6939.03 1169.3 -319.716 1152.9 -6273.49 ENERGY: 276 1340.9565 1702.7257 379.1179 0.0000 -35818.9065 2860.3342 0.0000 0.0000 0.0000 -29535.7722 0.0000 -29535.7722 -29535.7722 0.0000 -6906.5603 -6603.9433 104270.9078 -6906.5603 -6603.9433 LINE MINIMIZER BRACKET: DX 2.8733e-05 2.51966e-05 DU -1.7831 1.27099 DUDX -121801 -2184.08 103277 PRESSURE: 277 -6932.46 487.945 -478.793 487.945 -7405.78 1278.36 -478.793 1278.36 -6342.52 GPRESSURE: 277 -6605.41 343.738 -313.729 416.7 -6925.29 1175.02 -321.457 1162.53 -6263.39 ENERGY: 277 1331.5549 1705.0224 378.9631 0.0000 -35812.9393 2860.3640 0.0000 0.0000 0.0000 -29537.0349 0.0000 -29537.0349 -29537.0349 0.0000 -6893.5880 -6598.0311 104270.9078 -6893.5880 -6598.0311 LINE MINIMIZER BRACKET: DX 2.8733e-05 2.51966e-06 DU -1.7831 0.00837338 DUDX -121801 -2184.08 8337.53 PRESSURE: 278 -6931.76 487.563 -479.291 487.563 -7403.72 1278.23 -479.291 1278.23 -6342.01 GPRESSURE: 278 -6605.94 343.992 -313.232 416.155 -6924.07 1175.53 -321.602 1163.38 -6262.48 ENERGY: 278 1330.7797 1705.2574 378.9494 0.0000 -35812.4088 2860.3788 0.0000 0.0000 0.0000 -29537.0436 0.0000 -29537.0436 -29537.0436 0.0000 -6892.4937 -6597.4968 104270.9078 -6892.4937 -6597.4968 LINE MINIMIZER BRACKET: DX 4.99622e-07 2.02004e-06 DU -0.000346017 0.0087194 DUDX -2184.08 -98.1855 8337.53 LINE MINIMIZER REDUCING GRADIENT FROM 1.21851e+06 TO 1218.51 PRESSURE: 279 -6877.05 538.3 -411.321 538.3 -7447.69 1266.8 -411.321 1266.8 -6361.77 GPRESSURE: 279 -6532.97 384.677 -297.792 493.604 -6956.12 1136.18 -282.101 1103.2 -6301.91 ENERGY: 279 1291.4927 1661.7075 379.5704 0.0000 -35846.7255 2848.5807 0.0000 0.0000 0.0000 -29665.3742 0.0000 -29665.3742 -29665.3742 0.0000 -6895.5044 -6597.0009 104270.9078 -6895.5044 -6597.0009 PRESSURE: 280 -6879.97 591.978 -331.366 591.978 -7543.08 1238.98 -331.366 1238.98 -6440.85 GPRESSURE: 280 -6466.64 424.417 -280.416 571.931 -6994.44 1096.05 -238.617 1043.23 -6341.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 1304.5353 1640.6043 380.2291 0.0000 -35881.3373 2842.6121 0.0000 0.0000 0.0000 -29713.3565 0.0000 -29713.3565 -29713.3565 0.0000 -6954.6361 -6601.0097 104270.9078 -6954.6361 -6601.0097 PRESSURE: 281 -7066.76 714.231 -136.83 714.231 -7893.5 1137.3 -136.83 1137.3 -6771.07 GPRESSURE: 281 -6351.2 504.101 -240.166 732.549 -7091.59 1019.3 -144.121 924.933 -6427.51 ENERGY: 281 1493.0462 1665.5948 381.6384 0.0000 -35951.4834 2847.7209 0.0000 0.0000 0.0000 -29563.4832 0.0000 -29563.4832 -29563.4832 0.0000 -7243.7769 -6623.4314 104270.9078 -7243.7769 -6623.4314 LINE MINIMIZER BRACKET: DX 0.000137958 0.000275915 DU -47.9824 149.873 DUDX -640436 -53755.4 1.14641e+06 PRESSURE: 282 -6887.68 603.209 -313.953 603.209 -7568.46 1231.51 -313.953 1231.51 -6463.66 GPRESSURE: 282 -6454.13 432.31 -276.722 587.734 -7002.91 1088.06 -229.543 1031.27 -6350.13 ENERGY: 282 1313.5470 1639.0757 380.3663 0.0000 -35888.2945 2842.0996 0.0000 0.0000 0.0000 -29713.2060 0.0000 -29713.2060 -29713.2060 0.0000 -6973.2680 -6602.3890 104270.9078 -6973.2680 -6602.3890 LINE MINIMIZER BRACKET: DX 0.000137958 2.75915e-05 DU -47.9824 0.150597 DUDX -640436 -53755.4 64612.5 PRESSURE: 283 -6883.17 597.057 -323.52 597.057 -7554.33 1235.66 -323.52 1235.66 -6450.92 GPRESSURE: 283 -6460.93 428.004 -278.748 579.101 -6998.24 1092.42 -234.512 1037.8 -6345.65 ENERGY: 283 1308.3589 1639.7992 380.2912 0.0000 -35884.4921 2842.3515 0.0000 0.0000 0.0000 -29713.6914 0.0000 -29713.6914 -29713.6914 0.0000 -6962.8035 -6601.6042 104270.9078 -6962.8035 -6601.6042 LINE MINIMIZER BRACKET: DX 1.25241e-05 1.50674e-05 DU -0.334802 0.485398 DUDX -53755.4 -69.84 64612.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.10369e+06 TO 1103.69 PRESSURE: 284 -6815.82 654.145 -223.107 654.145 -7546.72 1175.5 -223.107 1175.5 -6537.65 GPRESSURE: 284 -6407.71 506.369 -198.947 665.571 -6981.42 1057.91 -161.675 989.496 -6383.14 ENERGY: 284 1268.3595 1606.2738 380.8185 0.0000 -35914.3193 2829.5431 0.0000 0.0000 0.0000 -29829.3244 0.0000 -29829.3244 -29829.3244 0.0000 -6966.7282 -6590.7545 104270.9078 -6966.7282 -6590.7545 PRESSURE: 285 -6800.61 702.599 -118.381 702.599 -7583.92 1101.98 -118.381 1101.98 -6674.54 GPRESSURE: 285 -6354.64 576.295 -117.75 744.864 -6966.67 1023.76 -87.1353 941.712 -6420.91 ENERGY: 285 1280.4071 1590.8419 381.3689 0.0000 -35944.4924 2823.0255 0.0000 0.0000 0.0000 -29868.8490 0.0000 -29868.8490 -29868.8490 0.0000 -7019.6871 -6580.7389 104270.9078 -7019.6871 -6580.7389 PRESSURE: 286 -6930.61 779.183 101.933 779.183 -7792.69 918.077 101.933 918.077 -7093.2 GPRESSURE: 286 -6242.18 691.361 47.8818 881.088 -6944.25 961.115 65.4631 849.016 -6496.82 ENERGY: 286 1463.1802 1614.2044 382.4176 0.0000 -36005.9308 2829.3155 0.0000 0.0000 0.0000 -29716.8131 0.0000 -29716.8131 -29716.8131 0.0000 -7272.1680 -6561.0835 104270.9078 -7272.1680 -6561.0835 LINE MINIMIZER BRACKET: DX 0.000139131 0.000278261 DU -39.5247 152.036 DUDX -558133 -9314.53 1.10765e+06 PRESSURE: 287 -6803.97 711.393 -96.9518 711.393 -7596.75 1085.74 -96.9518 1085.74 -6707.78 GPRESSURE: 287 -6343.94 589.289 -101.365 759.86 -6964 1017.08 -72.0513 932.231 -6428.48 ENERGY: 287 1289.1096 1589.9310 381.4791 0.0000 -35950.5680 2822.4767 0.0000 0.0000 0.0000 -29867.5715 0.0000 -29867.5715 -29867.5715 0.0000 -7036.1662 -6578.8070 104270.9078 -7036.1662 -6578.8070 LINE MINIMIZER BRACKET: DX 0.000139131 2.78261e-05 DU -39.5247 1.2775 DUDX -558133 -9314.53 101037 PRESSURE: 288 -6800.84 703.489 -116.237 703.489 -7585.12 1100.38 -116.237 1100.38 -6677.78 GPRESSURE: 288 -6353.56 577.607 -116.106 746.375 -6966.4 1023.09 -85.6222 940.76 -6421.67 ENERGY: 288 1281.1826 1590.7181 381.3799 0.0000 -35945.0995 2822.9593 0.0000 0.0000 0.0000 -29868.8596 0.0000 -29868.8596 -29868.8596 0.0000 -7021.2473 -6580.5455 104270.9078 -7021.2473 -6580.5455 LINE MINIMIZER BRACKET: DX 2.78261e-06 2.50435e-05 DU -0.0105926 1.2881 DUDX -9314.53 1710.3 101037 PRESSURE: 289 -6800.8 703.351 -116.57 703.351 -7584.93 1100.63 -116.57 1100.63 -6677.28 GPRESSURE: 289 -6353.73 577.404 -116.362 746.141 -6966.44 1023.19 -85.8573 940.908 -6421.55 ENERGY: 289 1281.0610 1590.7368 381.3782 0.0000 -35945.0054 2822.9694 0.0000 0.0000 0.0000 -29868.8600 0.0000 -29868.8600 -29868.8600 0.0000 -7021.0041 -6580.5753 104270.9078 -7021.0041 -6580.5753 LINE MINIMIZER BRACKET: DX 2.3513e-06 4.31312e-07 DU -0.0109619 0.000369262 DUDX -9314.53 1.28217 1710.3 LINE MINIMIZER REDUCING GRADIENT FROM 1.00983e+06 TO 1009.83 PRESSURE: 290 -6720 716.352 -23.6711 716.352 -7513.53 1015.78 -23.6711 1015.78 -6750.18 GPRESSURE: 290 -6323.54 624.577 -15.5453 783.925 -6914.63 998.758 -0.459672 896.47 -6452.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 1243.7704 1555.4112 381.8975 0.0000 -35971.6861 2814.8870 0.0000 0.0000 0.0000 -29975.7199 0.0000 -29975.7199 -29975.7199 0.0000 -6994.5723 -6563.4086 104270.9078 -6994.5723 -6563.4086 PRESSURE: 291 -6690.51 715.55 68.8112 715.55 -7483.07 920.077 68.8112 920.077 -6859.97 GPRESSURE: 291 -6290.35 659.95 81.7106 810.874 -6865.52 973.855 85.0246 848.985 -6480.05 ENERGY: 291 1253.1085 1534.8594 382.3727 0.0000 -35998.7335 2812.7919 0.0000 0.0000 0.0000 -30015.6010 0.0000 -30015.6010 -30015.6010 0.0000 -7011.1856 -6545.3066 104270.9078 -7011.1856 -6545.3066 PRESSURE: 292 -6788.69 679.613 248.873 679.613 -7542.24 699.389 248.873 699.389 -7189.13 GPRESSURE: 292 -6209.47 698.604 265.727 832.911 -6777.95 923.44 253.991 748.446 -6528.82 ENERGY: 292 1411.2774 1539.5019 383.1414 0.0000 -36053.9356 2826.6127 0.0000 0.0000 0.0000 -29893.4022 0.0000 -29893.4022 -29893.4022 0.0000 -7173.3547 -6505.4160 104270.9078 -7173.3547 -6505.4160 LINE MINIMIZER BRACKET: DX 0.00013902 0.000278041 DU -39.8812 122.199 DUDX -527694 -45800.7 928332 PRESSURE: 293 -6690.91 713.912 87.171 713.912 -7481.87 899.699 87.171 899.699 -6886.33 GPRESSURE: 293 -6283.3 665.714 100.738 815.002 -6856.12 968.829 102.067 839.192 -6485.36 ENERGY: 293 1260.5587 1532.5531 382.4610 0.0000 -36004.1884 2813.0821 0.0000 0.0000 0.0000 -30015.5336 0.0000 -30015.5336 -30015.5336 0.0000 -7019.7019 -6541.5917 104270.9078 -7019.7019 -6541.5917 LINE MINIMIZER BRACKET: DX 0.00013902 2.78041e-05 DU -39.8812 0.067459 DUDX -527694 -45800.7 50795.5 PRESSURE: 294 -6690.43 714.832 77.5378 714.832 -7482.3 910.451 77.5378 910.451 -6872.31 GPRESSURE: 294 -6287.01 662.741 90.7638 812.888 -6861.04 971.471 93.122 844.346 -6482.59 ENERGY: 294 1256.4143 1533.6886 382.4149 0.0000 -36001.3215 2812.9002 0.0000 0.0000 0.0000 -30015.9034 0.0000 -30015.9034 -30015.9034 0.0000 -7015.0118 -6543.5453 104270.9078 -7015.0118 -6543.5453 LINE MINIMIZER BRACKET: DX 1.32026e-05 1.46014e-05 DU -0.302387 0.369846 DUDX -45800.7 53.5965 50795.5 LINE MINIMIZER REDUCING GRADIENT FROM 1.00764e+06 TO 1007.64 PRESSURE: 295 -6640.71 690.943 139.81 690.943 -7400.51 830.192 139.81 830.192 -6882.68 GPRESSURE: 295 -6286.94 661.048 158.31 798.952 -6832.02 949.514 161.644 796.664 -6499.2 ENERGY: 295 1222.2121 1493.5824 382.8500 0.0000 -36028.4760 2809.3250 0.0000 0.0000 0.0000 -30120.5066 0.0000 -30120.5066 -30120.5066 0.0000 -6974.6323 -6539.3877 104270.9078 -6974.6323 -6539.3877 PRESSURE: 296 -6647.63 660.152 202.308 660.152 -7362.16 741.852 202.308 741.852 -6928.28 GPRESSURE: 296 -6288.55 654.272 221.349 780.34 -6811.33 926.48 229.637 747.204 -6516.91 ENERGY: 296 1228.1974 1469.0644 383.2518 0.0000 -36055.9488 2810.2261 0.0000 0.0000 0.0000 -30165.2090 0.0000 -30165.2090 -30165.2090 0.0000 -6979.3553 -6538.9338 104270.9078 -6979.3553 -6538.9338 PRESSURE: 297 -6838.24 584.969 324.428 584.969 -7408.53 540.427 324.428 540.427 -7126.94 GPRESSURE: 297 -6296.83 626.195 334.685 728.837 -6792.41 876.289 364.627 643.034 -6558.23 ENERGY: 297 1359.6246 1469.4111 384.0663 0.0000 -36111.8878 2825.2539 0.0000 0.0000 0.0000 -30073.5320 0.0000 -30073.5320 -30073.5320 0.0000 -7124.5739 -6549.1534 104270.9078 -7124.5739 -6549.1534 LINE MINIMIZER BRACKET: DX 0.000133519 0.000267038 DU -44.7025 91.677 DUDX -559227 -110062 800116 PRESSURE: 298 -6658.11 651.838 217.41 651.838 -7359.2 719.164 217.41 719.164 -6944.71 GPRESSURE: 298 -6289.24 651.886 235.982 775.116 -6807.51 920.691 246.072 734.919 -6521.48 ENERGY: 298 1235.6692 1465.5403 383.3472 0.0000 -36062.6698 2811.1088 0.0000 0.0000 0.0000 -30167.0042 0.0000 -30167.0042 -30167.0042 0.0000 -6987.3414 -6539.4124 104270.9078 -6987.3414 -6539.4124 LINE MINIMIZER BRACKET: DX 3.24135e-05 0.000234625 DU -1.79521 93.4722 DUDX -110062 -607.452 800116 LINE MINIMIZER REDUCING GRADIENT FROM 1.03248e+06 TO 1032.48 PRESSURE: 299 -6679.27 629.702 249.842 629.702 -7324.94 667.396 249.842 667.396 -6909.75 GPRESSURE: 299 -6323.46 623.663 247.208 742.698 -6839.78 896.101 283.51 690.218 -6540.66 ENERGY: 299 1202.7384 1427.6499 383.6938 0.0000 -36092.6546 2808.9670 0.0000 0.0000 0.0000 -30269.6055 0.0000 -30269.6055 -30269.6055 0.0000 -6971.3181 -6567.9650 104270.9078 -6971.3181 -6567.9650 PRESSURE: 300 -6757.42 605.794 284.18 605.794 -7332.1 608.168 284.18 608.168 -6918.79 GPRESSURE: 300 -6360.95 593.72 256.43 709.131 -6875.71 871.665 323.154 644.922 -6569.4 Info: Benchmark time: 2 CPUs 0.334322 s/step 1.93473 days/ns 14.0688 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 1207.8904 1407.0296 384.0756 0.0000 -36122.9348 2810.8308 0.0000 0.0000 0.0000 -30313.1085 0.0000 -30313.1085 -30313.1085 0.0000 -7002.7709 -6602.0215 104270.9078 -7002.7709 -6602.0215 PRESSURE: 301 -7085.64 558.351 354.398 558.351 -7462.66 463.761 354.398 463.761 -7073.64 GPRESSURE: 301 -6443.51 527.606 271.21 635.564 -6952.42 821.115 410.104 549.704 -6658.09 ENERGY: 301 1335.0699 1419.0708 384.9808 0.0000 -36184.4365 2827.1135 0.0000 0.0000 0.0000 -30218.2015 0.0000 -30218.2015 -30218.2015 0.0000 -7207.3129 -6684.6716 104270.9078 -7207.3129 -6684.6716 LINE MINIMIZER BRACKET: DX 0.000127749 0.000255499 DU -43.503 94.907 DUDX -573027 -106689 857810 PRESSURE: 302 -6782.71 600.363 291.989 600.363 -7339.17 593.848 291.989 593.848 -6926.93 GPRESSURE: 302 -6369.74 586.777 258.263 701.42 -6884.1 866.188 332.329 634.664 -6577.22 ENERGY: 302 1214.2819 1404.8335 384.1673 0.0000 -36129.7347 2811.8008 0.0000 0.0000 0.0000 -30314.6513 0.0000 -30314.6513 -30314.6513 0.0000 -7016.2696 -6610.3546 104270.9078 -7016.2696 -6610.3546 LINE MINIMIZER BRACKET: DX 2.85047e-05 0.000226994 DU -1.54284 96.4499 DUDX -106689 -1388.79 857810 PRESSURE: 303 -6804.9 596.032 298.226 596.032 -7346.19 582.141 298.226 582.141 -6935.03 GPRESSURE: 303 -6376.84 581.174 259.673 695.204 -6890.87 861.809 339.722 626.444 -6583.8 ENERGY: 303 1220.7518 1403.7179 384.2420 0.0000 -36135.1613 2812.7204 0.0000 0.0000 0.0000 -30313.7292 0.0000 -30313.7292 -30313.7292 0.0000 -7028.7048 -6617.1706 104270.9078 -7028.7048 -6617.1706 LINE MINIMIZER BRACKET: DX 2.85047e-05 2.26994e-05 DU -1.54284 0.922102 DUDX -106689 -1388.79 82834.1 PRESSURE: 304 -6784.84 599.93 292.611 599.93 -7339.81 592.687 292.611 592.687 -6927.67 GPRESSURE: 304 -6370.45 586.22 258.405 700.802 -6884.77 865.747 333.064 633.841 -6577.85 ENERGY: 304 1214.8737 1404.6967 384.1747 0.0000 -36130.2760 2811.8868 0.0000 0.0000 0.0000 -30314.6441 0.0000 -30314.6441 -30314.6441 0.0000 -7017.4416 -6611.0246 104270.9078 -7017.4416 -6611.0246 LINE MINIMIZER BRACKET: DX 2.85047e-05 2.26994e-06 DU -1.54284 0.00717174 DUDX -106689 -1388.79 7018.47 PRESSURE: 305 -6783.03 600.296 292.084 600.296 -7339.27 593.672 292.084 593.672 -6927.05 GPRESSURE: 305 -6369.85 586.692 258.285 701.326 -6884.21 866.122 332.441 634.54 -6577.31 ENERGY: 305 1214.3714 1404.8123 384.1684 0.0000 -36129.8176 2811.8138 0.0000 0.0000 0.0000 -30314.6517 0.0000 -30314.6517 -30314.6517 0.0000 -7016.4487 -6610.4579 104270.9078 -7016.4487 -6610.4579 LINE MINIMIZER BRACKET: DX 3.4656e-07 1.92338e-06 DU -0.00039256 0.0075643 DUDX -1388.79 -105.449 7018.47 LINE MINIMIZER REDUCING GRADIENT FROM 974675 TO 974.675 PRESSURE: 306 -6846.96 596.436 302.675 596.436 -7355.34 573.969 302.675 573.969 -6900 GPRESSURE: 306 -6416.17 556.556 228.285 677.253 -6950.21 836.109 344.412 595.712 -6620.31 ENERGY: 306 1185.5467 1371.5286 384.3257 0.0000 -36161.9053 2810.9818 0.0000 0.0000 0.0000 -30409.5226 0.0000 -30409.5226 -30409.5226 0.0000 -7034.1015 -6662.2271 104270.9078 -7034.1015 -6662.2271 PRESSURE: 307 -6959.94 592.548 313.864 592.548 -7407.06 544.391 313.864 544.391 -6920.99 GPRESSURE: 307 -6463.77 526.612 198.835 653.103 -7010.95 805.462 359.564 554.407 -6674.04 ENERGY: 307 1195.3512 1354.7586 384.5039 0.0000 -36194.2436 2814.5115 0.0000 0.0000 0.0000 -30445.1184 0.0000 -30445.1184 -30445.1184 0.0000 -7095.9985 -6716.2542 104270.9078 -7095.9985 -6716.2542 PRESSURE: 308 -7330.28 591.143 336.292 591.143 -7610.4 452.509 336.292 452.509 -7111.29 GPRESSURE: 308 -6559.57 468.349 144.353 602.817 -7110.22 740.977 399.472 460.604 -6814.66 ENERGY: 308 1332.9247 1371.8325 384.9752 0.0000 -36259.7210 2835.5193 0.0000 0.0000 0.0000 -30334.4693 0.0000 -30334.4693 -30334.4693 0.0000 -7350.6575 -6828.1481 104270.9078 -7350.6575 -6828.1481 LINE MINIMIZER BRACKET: DX 0.000127499 0.000254998 DU -35.5957 110.649 DUDX -512613 -44486 919488 PRESSURE: 309 -6988.37 591.894 316.134 591.894 -7421.54 537.214 316.134 537.214 -6931.06 GPRESSURE: 309 -6473.38 520.654 193.07 648.218 -7022.34 799.22 362.986 545.761 -6686.12 ENERGY: 309 1201.9793 1353.4176 384.5430 0.0000 -36200.7421 2815.7546 0.0000 0.0000 0.0000 -30445.0477 0.0000 -30445.0477 -30445.0477 0.0000 -7113.6541 -6727.2807 104270.9078 -7113.6541 -6727.2807 LINE MINIMIZER BRACKET: DX 0.000127499 2.54998e-05 DU -35.5957 0.0706762 DUDX -512613 -44486 50081.1 PRESSURE: 310 -6973.08 592.235 314.932 592.235 -7413.7 541.075 314.932 541.075 -6925.47 GPRESSURE: 310 -6468.29 523.809 196.115 650.809 -7016.34 802.537 361.159 550.362 -6679.66 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 1198.2761 1354.0434 384.5221 0.0000 -36197.3000 2815.0739 0.0000 0.0000 0.0000 -30445.3845 0.0000 -30445.3845 -30445.3845 0.0000 -7104.0850 -6721.4309 104270.9078 -7104.0850 -6721.4309 LINE MINIMIZER BRACKET: DX 1.20021e-05 1.34977e-05 DU -0.266104 0.336781 DUDX -44486 -18.5671 50081.1 LINE MINIMIZER REDUCING GRADIENT FROM 882040 TO 882.04 PRESSURE: 311 -7026.05 600.003 313.509 600.003 -7448.05 531.074 313.509 531.074 -6931.34 GPRESSURE: 311 -6510.16 513.288 159.698 648.945 -7072.24 759.885 360.233 510.131 -6735.45 ENERGY: 311 1175.9443 1321.8201 384.3306 0.0000 -36229.5481 2815.8237 0.0000 0.0000 0.0000 -30531.6294 0.0000 -30531.6294 -30531.6294 0.0000 -7135.1483 -6772.6170 104270.9078 -7135.1483 -6772.6170 PRESSURE: 312 -7124.02 611.52 311.808 611.52 -7516.35 509.425 311.808 509.425 -6976.99 GPRESSURE: 312 -6555.46 506.796 125.114 649.195 -7123.24 715.254 361.932 464.902 -6795.19 ENERGY: 312 1189.4064 1305.3377 384.1725 0.0000 -36261.9632 2820.7503 0.0000 0.0000 0.0000 -30562.2963 0.0000 -30562.2963 -30562.2963 0.0000 -7205.7879 -6824.6298 104270.9078 -7205.7879 -6824.6298 PRESSURE: 313 -7453.36 653.266 307.83 653.266 -7747.98 428.657 307.83 428.657 -7189.03 GPRESSURE: 313 -6655.09 509.544 62.9918 656.272 -7204.36 619.677 372.951 354.702 -6926.34 ENERGY: 313 1323.1431 1320.7089 384.0027 0.0000 -36327.3520 2844.0154 0.0000 0.0000 0.0000 -30455.4820 0.0000 -30455.4820 -30455.4820 0.0000 -7463.4551 -6928.5985 104270.9078 -7463.4551 -6928.5985 LINE MINIMIZER BRACKET: DX 0.000129238 0.000258475 DU -30.6669 106.814 DUDX -452531 -21749.5 851880 PRESSURE: 314 -7149.01 614.428 311.445 614.428 -7533.95 503.652 311.445 503.652 -6990.95 GPRESSURE: 314 -6564.93 506.048 118.454 649.501 -7132.75 706.088 362.586 455.165 -6807.63 ENERGY: 314 1196.3713 1303.9597 384.1460 0.0000 -36268.4699 2822.2508 0.0000 0.0000 0.0000 -30561.7422 0.0000 -30561.7422 -30561.7422 0.0000 -7224.6362 -6835.1033 104270.9078 -7224.6362 -6835.1033 LINE MINIMIZER BRACKET: DX 0.000129238 2.58475e-05 DU -30.6669 0.554075 DUDX -452531 -21749.5 64732.5 PRESSURE: 315 -7130.14 612.233 311.718 612.233 -7520.67 508.019 311.718 508.019 -6980.35 GPRESSURE: 315 -6557.83 506.591 123.429 649.266 -7125.67 712.956 362.089 462.475 -6798.3 ENERGY: 315 1191.0262 1304.9301 384.1657 0.0000 -36263.6013 2821.1117 0.0000 0.0000 0.0000 -30562.3676 0.0000 -30562.3676 -30562.3676 0.0000 -7210.3885 -6827.2674 104270.9078 -7210.3885 -6827.2674 LINE MINIMIZER BRACKET: DX 6.50874e-06 1.93388e-05 DU -0.0713769 0.625452 DUDX -21749.5 14.8644 64732.5 LINE MINIMIZER REDUCING GRADIENT FROM 817287 TO 817.287 PRESSURE: 316 -7154.14 620.678 312.231 620.678 -7549.66 487.077 312.231 487.077 -7007.16 GPRESSURE: 316 -6602.29 522.385 109.564 666.338 -7159.88 658.61 362.662 419.047 -6844.44 ENERGY: 316 1171.5634 1274.9059 383.6968 0.0000 -36294.5821 2821.9622 0.0000 0.0000 0.0000 -30642.4537 0.0000 -30642.4537 -30642.4537 0.0000 -7236.9861 -6868.8662 104270.9078 -7236.9861 -6868.8662 PRESSURE: 317 -7220.39 635.985 313.054 635.985 -7614.56 455.914 313.054 455.914 -7066.64 GPRESSURE: 317 -6652.07 543.671 97.7766 685.55 -7196.31 602.784 366.401 370.939 -6890.93 ENERGY: 317 1183.9752 1260.4403 383.2540 0.0000 -36325.6605 2826.4632 0.0000 0.0000 0.0000 -30671.5279 0.0000 -30671.5279 -30671.5279 0.0000 -7300.5304 -6913.1047 104270.9078 -7300.5304 -6913.1047 PRESSURE: 318 -7479.59 693.632 315.152 693.632 -7847.23 360.047 315.152 360.047 -7282.71 GPRESSURE: 318 -6768.04 606.503 80.0739 731.381 -7270.06 484.702 384.045 254.883 -6983.53 ENERGY: 318 1304.6202 1278.8994 382.5005 0.0000 -36388.1384 2847.1788 0.0000 0.0000 0.0000 -30574.9394 0.0000 -30574.9394 -30574.9394 0.0000 -7536.5077 -7007.2081 104270.9078 -7536.5077 -7007.2081 LINE MINIMIZER BRACKET: DX 0.000129138 0.000258275 DU -29.0741 96.5885 DUDX -422975 -26885.2 778827 PRESSURE: 319 -7238.72 640.015 313.254 640.015 -7631.77 448.393 313.254 448.393 -7082.46 GPRESSURE: 319 -6662.69 548.669 95.6658 689.679 -7203.78 591.397 367.548 360.637 -6900.27 ENERGY: 319 1190.2790 1259.4325 383.1695 0.0000 -36331.8902 2827.8133 0.0000 0.0000 0.0000 -30671.1960 0.0000 -30671.1960 -30671.1960 0.0000 -7317.6495 -6922.2423 104270.9078 -7317.6495 -6922.2423 LINE MINIMIZER BRACKET: DX 0.000129138 2.58275e-05 DU -29.0741 0.331898 DUDX -422975 -26885.2 52723.9 PRESSURE: 320 -7226.41 637.31 313.124 637.31 -7620.23 453.418 313.124 453.418 -7071.84 GPRESSURE: 320 -6655.64 545.333 97.0582 686.936 -7198.84 598.939 366.777 367.48 -6894.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 1185.9651 1260.0287 383.2253 0.0000 -36327.7681 2826.9028 0.0000 0.0000 0.0000 -30671.6463 0.0000 -30671.6463 -30671.6463 0.0000 -7306.1615 -6916.1894 104270.9078 -7306.1615 -6916.1894 LINE MINIMIZER BRACKET: DX 8.73745e-06 1.70901e-05 DU -0.118408 0.450306 DUDX -26885.2 28.6114 52723.9 LINE MINIMIZER REDUCING GRADIENT FROM 775823 TO 775.823 PRESSURE: 321 -7223.39 630.296 326.358 630.296 -7631.1 421.69 326.358 421.69 -7106.06 GPRESSURE: 321 -6708.48 567.407 114.622 698.444 -7219.3 546.07 379.005 334.671 -6924.84 ENERGY: 321 1166.3145 1235.0651 382.5851 0.0000 -36356.6476 2825.6509 0.0000 0.0000 0.0000 -30747.0319 0.0000 -30747.0319 -30747.0319 0.0000 -7320.1837 -6950.8724 104270.9078 -7320.1837 -6950.8724 PRESSURE: 322 -7256.73 628.534 340.828 628.534 -7677.74 382.936 340.828 382.936 -7176.31 GPRESSURE: 322 -6765.49 591.702 133.192 709.351 -7246.68 493.14 394.623 300.29 -6959.39 ENERGY: 322 1176.4546 1225.1307 381.9685 0.0000 -36385.5936 2827.3508 0.0000 0.0000 0.0000 -30774.6889 0.0000 -30774.6889 -30774.6889 0.0000 -7370.2604 -6990.5223 104270.9078 -7370.2604 -6990.5223 PRESSURE: 323 -7434.27 643.601 370.876 643.601 -7877.61 283.528 370.876 283.528 -7424.42 GPRESSURE: 323 -6894.68 648.021 171.474 730.16 -7320.38 385.763 435.265 223.551 -7039.23 ENERGY: 323 1287.3631 1251.0638 380.9174 0.0000 -36443.7251 2839.7029 0.0000 0.0000 0.0000 -30684.6780 0.0000 -30684.6780 -30684.6780 0.0000 -7578.7673 -7084.7658 104270.9078 -7578.7673 -7084.7658 LINE MINIMIZER BRACKET: DX 0.000127755 0.000255511 DU -27.657 90.011 DUDX -403833 -28508.3 736879 PRESSURE: 324 -7267.82 628.867 343.807 628.867 -7691.37 374.315 343.807 374.315 -7194.67 GPRESSURE: 324 -6777.48 596.841 136.979 711.473 -7252.97 482.506 398.129 293.148 -6966.75 ENERGY: 324 1182.0794 1224.9654 381.8504 0.0000 -36391.3932 2828.0447 0.0000 0.0000 0.0000 -30774.4532 0.0000 -30774.4532 -30774.4532 0.0000 -7384.6191 -6999.0647 104270.9078 -7384.6191 -6999.0647 LINE MINIMIZER BRACKET: DX 0.000127755 2.55511e-05 DU -27.657 0.235726 DUDX -403833 -28508.3 47067.9 PRESSURE: 325 -7260.76 628.631 341.953 628.631 -7682.73 379.715 341.953 379.715 -7183.09 GPRESSURE: 325 -6770.01 593.631 134.622 710.154 -7249.03 489.127 395.935 297.605 -6962.16 ENERGY: 325 1178.4380 1224.9966 381.9237 0.0000 -36387.7862 2827.5990 0.0000 0.0000 0.0000 -30774.8289 0.0000 -30774.8289 -30774.8289 0.0000 -7375.5243 -6993.7352 104270.9078 -7375.5243 -6993.7352 LINE MINIMIZER BRACKET: DX 9.652e-06 1.58991e-05 DU -0.140008 0.375735 DUDX -28508.3 19.0959 47067.9 LINE MINIMIZER REDUCING GRADIENT FROM 745733 TO 745.733 PRESSURE: 326 -7238.36 590.144 366.91 590.144 -7665.09 351.172 366.91 351.172 -7222.78 GPRESSURE: 326 -6825.57 588.461 169.709 687.809 -7258 453.417 414.683 292.93 -6986.24 ENERGY: 326 1159.4664 1204.8874 381.2247 0.0000 -36414.6146 2822.7567 0.0000 0.0000 0.0000 -30846.2793 0.0000 -30846.2793 -30846.2793 0.0000 -7375.4119 -7023.2692 104270.9078 -7375.4119 -7023.2692 PRESSURE: 327 -7245.91 553.773 393.291 553.773 -7678.52 316.888 393.291 316.888 -7304.81 GPRESSURE: 327 -6882.9 582.325 204.384 663.412 -7271.56 418.865 435.003 288.236 -7019.4 ENERGY: 327 1168.8774 1198.8962 380.5530 0.0000 -36441.5427 2820.5256 0.0000 0.0000 0.0000 -30872.6905 0.0000 -30872.6905 -30872.6905 0.0000 -7409.7426 -7057.9551 104270.9078 -7409.7426 -7057.9551 PRESSURE: 328 -7352.66 489.122 447.541 489.122 -7798.82 232.275 447.541 232.275 -7596.47 GPRESSURE: 328 -7005.52 567.998 271.739 609.564 -7311.99 353.41 479.192 277.999 -7114.05 ENERGY: 328 1273.2570 1230.2049 379.3600 0.0000 -36495.6896 2823.5893 0.0000 0.0000 0.0000 -30789.2784 0.0000 -30789.2784 -30789.2784 0.0000 -7582.6493 -7143.8545 104270.9078 -7582.6493 -7143.8545 LINE MINIMIZER BRACKET: DX 0.00012591 0.000251819 DU -26.4112 83.4121 DUDX -388900 -30242.7 694536 PRESSURE: 329 -7251.06 546.796 398.671 546.796 -7684.94 309.348 398.671 309.348 -7326.3 GPRESSURE: 329 -6894.65 581.007 211.249 658.316 -7274.82 412.08 439.226 287.258 -7027.14 ENERGY: 329 1174.1708 1199.4151 380.4236 0.0000 -36446.9403 2820.3847 0.0000 0.0000 0.0000 -30872.5461 0.0000 -30872.5461 -30872.5461 0.0000 -7420.7638 -7065.5369 104270.9078 -7420.7638 -7065.5369 LINE MINIMIZER BRACKET: DX 0.00012591 2.51819e-05 DU -26.4112 0.144433 DUDX -388900 -30242.7 41756.2 PRESSURE: 330 -7247.93 550.829 395.556 550.829 -7681.06 313.743 395.556 313.743 -7313.63 GPRESSURE: 330 -6887.83 581.775 207.279 661.279 -7272.91 416.005 436.779 287.824 -7022.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 1170.9635 1199.0441 380.4984 0.0000 -36443.8110 2820.4541 0.0000 0.0000 0.0000 -30872.8509 0.0000 -30872.8509 -30872.8509 0.0000 -7414.2063 -7061.1156 104270.9078 -7414.2063 -7061.1156 LINE MINIMIZER BRACKET: DX 1.05837e-05 1.45982e-05 DU -0.160399 0.304833 DUDX -30242.7 6.02371 41756.2 LINE MINIMIZER REDUCING GRADIENT FROM 720816 TO 720.816 PRESSURE: 331 -7219.75 485.508 419.469 485.508 -7632.2 297.873 419.469 297.873 -7346.62 GPRESSURE: 331 -6934.65 536.079 236.743 599.875 -7262 402.815 446.404 309.879 -7041.7 ENERGY: 331 1153.7453 1181.3743 379.7952 0.0000 -36469.5063 2813.5952 0.0000 0.0000 0.0000 -30940.9963 0.0000 -30940.9963 -30940.9963 0.0000 -7399.5211 -7079.4503 104270.9078 -7399.5211 -7079.4503 PRESSURE: 332 -7218.29 422.655 445.097 422.655 -7610.31 274.822 445.097 274.822 -7419.72 GPRESSURE: 332 -6981.52 490.621 265.495 538.682 -7251.8 390.057 456.847 330.316 -7069.3 ENERGY: 332 1162.9026 1176.8593 379.1077 0.0000 -36495.3455 2809.6090 0.0000 0.0000 0.0000 -30966.8669 0.0000 -30966.8669 -30966.8669 0.0000 -7416.1060 -7100.8726 104270.9078 -7416.1060 -7100.8726 PRESSURE: 333 -7296.65 304.855 499.956 304.855 -7648.77 209.415 499.956 209.415 -7687.39 GPRESSURE: 333 -7076.55 399.951 320.269 416.722 -7235.11 365.784 479.937 367.088 -7151.11 ENERGY: 333 1259.4680 1208.0097 377.8162 0.0000 -36547.4454 2809.7486 0.0000 0.0000 0.0000 -30892.4029 0.0000 -30892.4029 -30892.4029 0.0000 -7544.2695 -7154.2539 104270.9078 -7544.2695 -7154.2539 LINE MINIMIZER BRACKET: DX 0.000123967 0.000247935 DU -25.8707 74.464 DUDX -378942 -38660.2 638912 PRESSURE: 334 -7221.22 410.391 450.395 410.391 -7609.2 269.404 450.395 269.404 -7439.18 GPRESSURE: 334 -6990.92 481.548 271.147 526.464 -7249.88 387.562 459.028 334.233 -7075.86 ENERGY: 334 1167.8776 1177.5522 378.9729 0.0000 -36500.5294 2809.1438 0.0000 0.0000 0.0000 -30966.9829 0.0000 -30966.9829 -30966.9829 0.0000 -7423.1985 -7105.5534 104270.9078 -7423.1985 -7105.5534 LINE MINIMIZER BRACKET: DX 2.47935e-05 0.000223141 DU -0.11592 74.5799 DUDX -38660.2 29246.3 638912 PRESSURE: 335 -7219.82 415.667 448.106 415.667 -7609.55 271.775 448.106 271.775 -7430.59 GPRESSURE: 335 -6986.86 485.46 268.716 531.732 -7250.71 388.638 458.085 332.554 -7072.98 ENERGY: 335 1165.6049 1177.1879 379.0309 0.0000 -36498.2938 2809.3310 0.0000 0.0000 0.0000 -30967.1391 0.0000 -30967.1391 -30967.1391 0.0000 -7419.9849 -7103.5175 104270.9078 -7419.9849 -7103.5175 LINE MINIMIZER BRACKET: DX 1.41054e-05 1.06881e-05 DU -0.272164 0.156244 DUDX -38660.2 -21.718 29246.3 LINE MINIMIZER REDUCING GRADIENT FROM 693445 TO 693.445 PRESSURE: 336 -7205.39 350.699 456.579 350.699 -7550.9 269.968 456.579 269.968 -7427.42 GPRESSURE: 336 -7018.86 415.905 275.592 453.183 -7226.17 387.98 450.296 362.681 -7073.2 ENERGY: 336 1149.2981 1160.3253 378.3648 0.0000 -36524.0091 2803.7661 0.0000 0.0000 0.0000 -31032.2548 0.0000 -31032.2548 -31032.2548 0.0000 -7394.5706 -7106.0765 104270.9078 -7394.5706 -7106.0765 PRESSURE: 337 -7219 290.464 467.19 290.464 -7519.99 260.793 467.19 260.793 -7455.81 GPRESSURE: 337 -7051.9 349.104 281.788 378.296 -7204.12 387.198 444.066 391.038 -7076.81 ENERGY: 337 1156.9396 1155.9728 377.7299 0.0000 -36549.8941 2801.1773 0.0000 0.0000 0.0000 -31058.0745 0.0000 -31058.0745 -31058.0745 0.0000 -7398.2659 -7110.9405 104270.9078 -7398.2659 -7110.9405 PRESSURE: 338 -7330.01 183.69 493.912 183.69 -7542.53 222.646 493.912 222.646 -7608.2 GPRESSURE: 338 -7120.09 221.997 291.124 238.301 -7169.72 385.435 436.185 443.976 -7094.9 ENERGY: 338 1242.2505 1185.3361 376.5982 0.0000 -36602.1472 2804.5124 0.0000 0.0000 0.0000 -30993.4500 0.0000 -30993.4500 -30993.4500 0.0000 -7493.5787 -7128.2382 104270.9078 -7493.5787 -7128.2382 LINE MINIMIZER BRACKET: DX 0.000122483 0.000244965 DU -25.8197 64.6244 DUDX -370525 -51515.9 577672 PRESSURE: 339 -7225.07 278.969 469.546 278.969 -7517.16 258.123 469.546 258.123 -7465.29 GPRESSURE: 339 -7058.6 336.03 282.921 363.726 -7200.05 387.03 443.001 396.532 -7077.95 ENERGY: 339 1161.2998 1156.6158 377.6078 0.0000 -36555.0889 2801.0054 0.0000 0.0000 0.0000 -31058.5602 0.0000 -31058.5602 -31058.5602 0.0000 -7402.5067 -7112.2010 104270.9078 -7402.5067 -7112.2010 LINE MINIMIZER BRACKET: DX 2.44965e-05 0.000220469 DU -0.48571 65.1102 DUDX -51515.9 11881.1 577672 PRESSURE: 340 -7223.84 281.109 469.101 281.109 -7517.6 258.637 469.101 258.637 -7463.41 GPRESSURE: 340 -7057.33 338.473 282.713 366.446 -7200.8 387.055 443.197 395.5 -7077.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 1160.4116 1156.4567 377.6305 0.0000 -36554.1138 2801.0290 0.0000 0.0000 0.0000 -31058.5860 0.0000 -31058.5860 -31058.5860 0.0000 -7401.6165 -7111.9509 104270.9078 -7401.6165 -7111.9509 LINE MINIMIZER BRACKET: DX 1.99072e-05 4.58936e-06 DU -0.511576 0.0258658 DUDX -51515.9 13.3312 11881.1 LINE MINIMIZER REDUCING GRADIENT FROM 656060 TO 656.06 PRESSURE: 341 -7240.98 244.447 454.62 244.447 -7481.94 272.011 454.62 272.011 -7410.89 GPRESSURE: 341 -7082.57 275.254 265.813 301.362 -7187.22 385.629 421.494 416.945 -7053.71 ENERGY: 341 1143.3347 1141.6953 377.1035 0.0000 -36580.4930 2798.1192 0.0000 0.0000 0.0000 -31120.2405 0.0000 -31120.2405 -31120.2405 0.0000 -7377.9340 -7107.8340 104270.9078 -7377.9340 -7107.8340 PRESSURE: 342 -7289.81 213.892 442.019 213.892 -7474.43 280.82 442.019 280.82 -7385.32 GPRESSURE: 342 -7112.74 216.647 249.157 241.334 -7178.86 385.131 401.792 438.791 -7030.67 ENERGY: 342 1148.0830 1139.2434 376.6255 0.0000 -36607.0329 2797.6957 0.0000 0.0000 0.0000 -31145.3853 0.0000 -31145.3853 -31145.3853 0.0000 -7383.1843 -7107.4237 104270.9078 -7383.1843 -7107.4237 PRESSURE: 343 -7482.06 170.309 421.473 170.309 -7544.04 286.058 421.473 286.058 -7416.1 GPRESSURE: 343 -7187.45 112.376 216.478 135 -7178.42 386.947 368.523 484.491 -6988.39 ENERGY: 343 1221.6564 1171.3877 375.8396 0.0000 -36660.5481 2804.0199 0.0000 0.0000 0.0000 -31087.6445 0.0000 -31087.6445 -31087.6445 0.0000 -7480.7340 -7118.0866 104270.9078 -7480.7340 -7118.0866 LINE MINIMIZER BRACKET: DX 0.000122027 0.000244055 DU -25.1448 57.7408 DUDX -354931 -57517.7 529123 PRESSURE: 344 -7303.37 208.508 439.699 208.508 -7476.29 282.062 439.699 282.062 -7383.46 GPRESSURE: 344 -7119.36 205.471 245.847 229.915 -7177.82 385.14 398.09 443.224 -7026.2 ENERGY: 344 1151.6173 1140.2341 376.5364 0.0000 -36612.3574 2797.9017 0.0000 0.0000 0.0000 -31146.0679 0.0000 -31146.0679 -31146.0679 0.0000 -7387.7075 -7107.7915 104270.9078 -7387.7075 -7107.7915 LINE MINIMIZER BRACKET: DX 2.44055e-05 0.000219649 DU -0.682638 58.4234 DUDX -57517.7 1584.27 529123 PRESSURE: 345 -7301.95 209.035 439.931 209.035 -7476.05 281.941 439.931 281.941 -7383.6 GPRESSURE: 345 -7118.69 206.58 246.181 231.047 -7177.91 385.134 398.46 442.776 -7026.64 ENERGY: 345 1151.2254 1140.1128 376.5452 0.0000 -36611.8242 2797.8768 0.0000 0.0000 0.0000 -31146.0641 0.0000 -31146.0641 -31146.0641 0.0000 -7387.2008 -7107.7457 104270.9078 -7387.2008 -7107.7457 LINE MINIMIZER BRACKET: DX 2.44055e-06 0.000219649 DU -0.0037909 58.4234 DUDX -4320.82 1584.27 529123 PRESSURE: 346 -7303.01 208.642 439.757 208.642 -7476.23 282.032 439.757 282.032 -7383.49 GPRESSURE: 346 -7119.19 205.751 245.931 230.201 -7177.84 385.14 398.182 443.112 -7026.31 ENERGY: 346 1151.5175 1140.2030 376.5386 0.0000 -36612.2228 2797.8953 0.0000 0.0000 0.0000 -31146.0683 0.0000 -31146.0683 -31146.0683 0.0000 -7387.5782 -7107.7796 104270.9078 -7387.5782 -7107.7796 LINE MINIMIZER BRACKET: DX 1.82439e-06 6.1616e-07 DU -0.0041544 0.0003635 DUDX -4320.82 93.5559 1584.27 LINE MINIMIZER REDUCING GRADIENT FROM 599911 TO 599.911 PRESSURE: 347 -7353.73 208.103 404.773 208.103 -7470.75 310.647 404.773 310.647 -7309.77 GPRESSURE: 347 -7154.99 173.105 221.579 195.659 -7186.35 374.747 372.016 447.571 -6999.79 ENERGY: 347 1134.0801 1129.5460 376.1999 0.0000 -36638.9672 2796.2321 0.0000 0.0000 0.0000 -31202.9091 0.0000 -31202.9091 -31202.9091 0.0000 -7378.0837 -7113.7129 104270.9078 -7378.0837 -7113.7129 PRESSURE: 348 -7436.53 213.067 369.75 213.067 -7490.25 337.326 369.75 337.326 -7263.67 GPRESSURE: 348 -7197.36 144.663 197.453 164.99 -7199.18 365.455 346.316 453.745 -6975.18 ENERGY: 348 1137.7228 1130.2777 375.8998 0.0000 -36665.8764 2796.5411 0.0000 0.0000 0.0000 -31225.4351 0.0000 -31225.4351 -31225.4351 0.0000 -7396.8196 -7123.9082 104270.9078 -7396.8196 -7123.9082 PRESSURE: 349 -7697.84 238.333 298.588 238.333 -7604.38 385.281 298.588 385.281 -7255.94 GPRESSURE: 349 -7301.69 99.623 150.168 113.991 -7237.59 350.186 296.54 471.513 -6932.89 ENERGY: 349 1208.1908 1165.5501 375.4199 0.0000 -36720.2122 2802.9646 0.0000 0.0000 0.0000 -31168.0868 0.0000 -31168.0868 -31168.0868 0.0000 -7519.3871 -7157.3894 104270.9078 -7519.3871 -7157.3894 LINE MINIMIZER BRACKET: DX 0.000123461 0.000246922 DU -22.5259 57.3483 DUDX -321247 -43965.7 508239 PRESSURE: 350 -7456.95 214.689 362.712 214.689 -7497.18 342.444 362.712 342.444 -7257.82 GPRESSURE: 350 -7206.64 139.457 192.655 159.288 -7202.29 363.734 341.229 455.199 -6970.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 1140.9775 1131.7836 375.8446 0.0000 -36671.2824 2796.8362 0.0000 0.0000 0.0000 -31225.8404 0.0000 -31225.8404 -31225.8404 0.0000 -7403.9830 -7126.4857 104270.9078 -7403.9830 -7126.4857 LINE MINIMIZER BRACKET: DX 2.46922e-05 0.00022223 DU -0.40538 57.7537 DUDX -43965.7 11363.4 508239 PRESSURE: 351 -7452.67 214.34 364.154 214.34 -7495.68 341.407 364.154 341.407 -7258.93 GPRESSURE: 351 -7204.72 140.509 193.636 160.443 -7201.64 364.086 342.269 454.9 -6971.47 ENERGY: 351 1140.2433 1131.4389 375.8558 0.0000 -36670.1762 2796.7696 0.0000 0.0000 0.0000 -31225.8687 0.0000 -31225.8687 -31225.8687 0.0000 -7402.4257 -7125.9444 104270.9078 -7402.4257 -7125.9444 LINE MINIMIZER BRACKET: DX 1.96421e-05 5.05003e-06 DU -0.433598 0.0282186 DUDX -43965.7 50.3649 11363.4 LINE MINIMIZER REDUCING GRADIENT FROM 528790 TO 528.79 PRESSURE: 352 -7508.35 232.925 317.726 232.925 -7495.59 375.918 317.726 375.918 -7205.64 GPRESSURE: 352 -7251.95 137.66 176.797 152.665 -7217.92 343.758 316.734 443.223 -6970.55 ENERGY: 352 1125.7237 1122.4801 375.6576 0.0000 -36696.5947 2795.5793 0.0000 0.0000 0.0000 -31277.1540 0.0000 -31277.1540 -31277.1540 0.0000 -7403.1933 -7146.8035 104270.9078 -7403.1933 -7146.8035 PRESSURE: 353 -7589.74 254.665 269.378 254.665 -7517.45 408.425 269.378 408.425 -7179.05 GPRESSURE: 353 -7301.94 136.197 158.4 146.739 -7236.94 324.016 289.543 432.986 -6972.2 ENERGY: 353 1131.5117 1122.9721 375.4800 0.0000 -36723.1904 2796.2732 0.0000 0.0000 0.0000 -31296.9534 0.0000 -31296.9534 -31296.9534 0.0000 -7428.7459 -7170.3596 104270.9078 -7428.7459 -7170.3596 PRESSURE: 354 -7830.59 306.741 167.215 306.741 -7627.25 467.554 167.215 467.554 -7207.51 GPRESSURE: 354 -7412.68 138.264 118.759 139.959 -7282.83 286.515 231.782 416.226 -6985.16 ENERGY: 354 1204.5537 1152.1207 375.1923 0.0000 -36776.8973 2802.9957 0.0000 0.0000 0.0000 -31242.0349 0.0000 -31242.0349 -31242.0349 0.0000 -7555.1154 -7226.8883 104270.9078 -7555.1154 -7226.8883 LINE MINIMIZER BRACKET: DX 0.000126782 0.000253564 DU -19.7994 54.9186 DUDX -280273 -31984.2 465591 PRESSURE: 355 -7609.13 259.372 259.488 259.372 -7524.46 414.69 259.488 414.69 -7176.97 GPRESSURE: 355 -7312.33 136.089 154.578 145.764 -7241.07 320.145 283.945 431.099 -6972.88 ENERGY: 355 1135.1170 1124.2007 375.4471 0.0000 -36728.5300 2796.6299 0.0000 0.0000 0.0000 -31297.1353 0.0000 -31297.1353 -31297.1353 0.0000 -7436.8522 -7175.4273 104270.9078 -7436.8522 -7175.4273 LINE MINIMIZER BRACKET: DX 2.53564e-05 0.000228208 DU -0.181865 55.1004 DUDX -31984.2 17684 465591 PRESSURE: 356 -7602.11 257.682 263.018 257.682 -7521.87 412.471 263.018 412.471 -7177.59 GPRESSURE: 356 -7308.62 136.117 155.946 146.1 -7239.59 321.519 285.946 431.764 -6972.63 ENERGY: 356 1133.7408 1123.7206 375.4587 0.0000 -36726.6305 2796.4948 0.0000 0.0000 0.0000 -31297.2156 0.0000 -31297.2156 -31297.2156 0.0000 -7433.8569 -7173.6135 104270.9078 -7433.8569 -7173.6135 LINE MINIMIZER BRACKET: DX 1.63365e-05 9.0199e-06 DU -0.262204 0.0803384 DUDX -31984.2 14.7253 17684 LINE MINIMIZER REDUCING GRADIENT FROM 485215 TO 485.215 PRESSURE: 357 -7632.09 268.162 220.15 268.162 -7504.35 438.807 220.15 438.807 -7161.1 GPRESSURE: 357 -7359.44 145.854 154.179 148.819 -7245.44 301.28 264.697 413.85 -7006.14 ENERGY: 357 1123.7544 1112.5054 375.3292 0.0000 -36752.7036 2796.0788 0.0000 0.0000 0.0000 -31345.0359 0.0000 -31345.0359 -31345.0359 0.0000 -7432.5151 -7203.6724 104270.9078 -7432.5151 -7203.6724 PRESSURE: 358 -7683.29 279.207 175.554 279.207 -7508.64 462.071 175.554 462.071 -7167.17 GPRESSURE: 358 -7411.57 155.759 150.589 152.023 -7253.9 282.12 241.832 396.701 -7041.81 ENERGY: 358 1131.9511 1109.4759 375.2133 0.0000 -36778.9211 2797.3538 0.0000 0.0000 0.0000 -31364.9270 0.0000 -31364.9270 -31364.9270 0.0000 -7453.0330 -7235.7636 104270.9078 -7453.0330 -7235.7636 PRESSURE: 359 -7851.11 302.731 81.6424 302.731 -7582.63 499.863 81.6424 499.863 -7248.1 GPRESSURE: 359 -7522.5 177.542 139.262 160.168 -7278.35 247.029 192.55 364.328 -7121.51 ENERGY: 359 1203.4516 1128.1899 375.0150 0.0000 -36831.7994 2804.6814 0.0000 0.0000 0.0000 -31320.4615 0.0000 -31320.4615 -31320.4615 0.0000 -7560.6130 -7307.4525 104270.9078 -7560.6130 -7307.4525 LINE MINIMIZER BRACKET: DX 0.000127279 0.000254559 DU -19.8912 44.4656 DUDX -266091 -46339.2 396569 PRESSURE: 360 -7696.76 281.604 165.995 281.604 -7512.31 466.566 165.995 466.566 -7171.33 GPRESSURE: 360 -7422.74 157.909 149.638 152.78 -7256 278.235 236.865 393.188 -7049.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 1135.9874 1109.8843 375.1905 0.0000 -36784.4362 2797.8273 0.0000 0.0000 0.0000 -31365.5467 0.0000 -31365.5467 -31365.5467 0.0000 -7460.1319 -7242.7865 104270.9078 -7460.1319 -7242.7865 LINE MINIMIZER BRACKET: DX 2.6686e-05 0.000227873 DU -0.619666 45.0852 DUDX -46339.2 -148.101 396569 LINE MINIMIZER REDUCING GRADIENT FROM 483544 TO 483.544 PRESSURE: 361 -7704.41 266.201 138.994 266.201 -7474.57 477.606 138.994 477.606 -7182.63 GPRESSURE: 361 -7478.88 166.553 163.53 151.24 -7243.31 271.208 222.391 381.537 -7105.32 ENERGY: 361 1128.4100 1096.6373 375.0916 0.0000 -36810.6797 2798.2887 0.0000 0.0000 0.0000 -31412.2520 0.0000 -31412.2520 -31412.2520 0.0000 -7453.8689 -7275.8361 104270.9078 -7453.8689 -7275.8361 PRESSURE: 362 -7734.27 249.853 109.696 249.853 -7458.16 485.042 109.696 485.042 -7212.94 GPRESSURE: 362 -7537.51 175.477 175.075 149.818 -7232.48 265.437 206.11 370.233 -7162.31 ENERGY: 362 1136.8638 1091.6490 375.0149 0.0000 -36837.0432 2800.3270 0.0000 0.0000 0.0000 -31433.1884 0.0000 -31433.1884 -31433.1884 0.0000 -7468.4539 -7310.7678 104270.9078 -7468.4539 -7310.7678 PRESSURE: 363 -7862.06 214.234 44.1067 214.234 -7489.19 489.715 44.1067 489.715 -7330.76 GPRESSURE: 363 -7663.75 195.468 191.614 147.786 -7216.15 257.445 168.53 348.768 -7280.97 ENERGY: 363 1202.4206 1106.6158 374.9195 0.0000 -36890.1510 2809.0226 0.0000 0.0000 0.0000 -31397.1726 0.0000 -31397.1726 -31397.1726 0.0000 -7560.6692 -7386.9575 104270.9078 -7560.6692 -7386.9575 LINE MINIMIZER BRACKET: DX 0.000123149 0.000246297 DU -20.9364 36.0157 DUDX -274825 -65074.4 358478 PRESSURE: 364 -7747.99 244.622 100.205 244.622 -7457.42 486.627 100.205 486.627 -7226.11 GPRESSURE: 364 -7556.13 178.33 178.178 149.421 -7229.55 263.9 200.749 366.821 -7180.15 ENERGY: 364 1142.7162 1091.7840 374.9954 0.0000 -36845.1885 2801.2662 0.0000 0.0000 0.0000 -31434.4267 0.0000 -31434.4267 -31434.4267 0.0000 -7477.1748 -7321.9436 104270.9078 -7477.1748 -7321.9436 LINE MINIMIZER BRACKET: DX 3.79257e-05 0.000208371 DU -1.23834 37.2541 DUDX -65074.4 -234.018 358478 LINE MINIMIZER REDUCING GRADIENT FROM 490023 TO 490.023 PRESSURE: 365 -7762.27 204.504 89.8844 204.504 -7404.88 482.735 89.8844 482.735 -7248.19 GPRESSURE: 365 -7621.1 179.578 198.247 137.517 -7197.72 272.201 189.701 367.419 -7234.41 ENERGY: 365 1133.9007 1079.8556 374.9397 0.0000 -36871.6254 2802.7200 0.0000 0.0000 0.0000 -31480.2093 0.0000 -31480.2093 -31480.2093 0.0000 -7471.7814 -7351.0767 104270.9078 -7471.7814 -7351.0767 PRESSURE: 366 -7802.19 163.861 76.182 163.861 -7371.43 474.959 76.182 474.959 -7288.72 GPRESSURE: 366 -7690.82 181.8 215.733 125.984 -7166.47 280.638 176.411 367.413 -7290.03 ENERGY: 366 1140.2109 1076.4629 374.9284 0.0000 -36898.2036 2805.6717 0.0000 0.0000 0.0000 -31500.9296 0.0000 -31500.9296 -31500.9296 0.0000 -7487.4455 -7382.4385 104270.9078 -7487.4455 -7382.4385 PRESSURE: 367 -7959.78 81.2284 38.1746 81.2284 -7361.6 448.313 38.1746 448.313 -7425.07 GPRESSURE: 367 -7845.12 190.585 243.165 104.786 -7105.29 297.807 143.154 365.772 -7405.8 ENERGY: 367 1198.7826 1095.1961 375.0289 0.0000 -36951.7881 2816.0433 0.0000 0.0000 0.0000 -31466.7371 0.0000 -31466.7371 -31466.7371 0.0000 -7582.1507 -7452.0727 104270.9078 -7582.1507 -7452.0727 LINE MINIMIZER BRACKET: DX 0.000118965 0.00023793 DU -20.7203 34.1925 DUDX -279654 -68560.1 356939 PRESSURE: 368 -7820.6 150.649 71.0041 150.649 -7364.7 471.648 71.0041 471.648 -7305.76 GPRESSURE: 368 -7714.39 182.802 220.828 122.392 -7156.48 283.395 171.633 367.298 -7308.31 ENERGY: 368 1145.5024 1077.1885 374.9337 0.0000 -36906.8189 2806.9425 0.0000 0.0000 0.0000 -31502.2518 0.0000 -31502.2518 -31502.2518 0.0000 -7497.0185 -7393.0609 104270.9078 -7497.0185 -7393.0609 LINE MINIMIZER BRACKET: DX 3.84242e-05 0.000199506 DU -1.32216 35.5147 DUDX -68560.1 -178.348 356939 LINE MINIMIZER REDUCING GRADIENT FROM 475397 TO 475.397 PRESSURE: 369 -7864.58 107.307 71.1572 107.307 -7308.95 457.762 71.1572 457.762 -7328.02 GPRESSURE: 369 -7783.25 177.33 234.268 103.626 -7116.63 295.565 158.902 375.329 -7340.9 ENERGY: 369 1134.5021 1068.3572 374.9258 0.0000 -36932.9943 2809.2028 0.0000 0.0000 0.0000 -31546.0064 0.0000 -31546.0064 -31546.0064 0.0000 -7500.5162 -7413.5949 104270.9078 -7500.5162 -7413.5949 PRESSURE: 370 -7933.67 65.3573 68.7582 65.3573 -7271.34 439.995 68.7582 439.995 -7369.88 GPRESSURE: 370 -7857 173.125 245.918 85.5021 -7077.76 307.082 144.507 382.193 -7375.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 1138.6522 1067.5418 374.9667 0.0000 -36959.3109 2812.7936 0.0000 0.0000 0.0000 -31565.3566 0.0000 -31565.3566 -31565.3566 0.0000 -7524.9642 -7436.8047 104270.9078 -7524.9642 -7436.8047 PRESSURE: 371 -8147.94 -14.3701 55.5886 -14.3701 -7250.5 393.466 55.5886 393.466 -7513.06 GPRESSURE: 371 -8019.91 169.359 263.853 51.6648 -7002.81 328.225 110.662 392.664 -7452.26 ENERGY: 371 1192.9315 1089.7576 375.1776 0.0000 -37012.4307 2823.9543 0.0000 0.0000 0.0000 -31530.6097 0.0000 -31530.6097 -31530.6097 0.0000 -7637.1682 -7491.6586 104270.9078 -7637.1682 -7491.6586 LINE MINIMIZER BRACKET: DX 0.000117625 0.00023525 DU -19.3502 34.7468 DUDX -268286 -60713.4 356716 PRESSURE: 372 -7958.56 53.3936 67.5492 53.3936 -7263.79 434.121 67.5492 434.121 -7385.81 GPRESSURE: 372 -7879.45 172.163 248.972 80.3579 -7066.61 310.325 139.994 383.991 -7386.23 ENERGY: 372 1142.7279 1068.8058 374.9871 0.0000 -36967.0082 2814.0886 0.0000 0.0000 0.0000 -31566.3987 0.0000 -31566.3987 -31566.3987 0.0000 -7536.0545 -7444.0961 104270.9078 -7536.0545 -7444.0961 LINE MINIMIZER BRACKET: DX 3.42654e-05 0.000200985 DU -1.04211 35.789 DUDX -60713.4 -125.421 356716 LINE MINIMIZER REDUCING GRADIENT FROM 449748 TO 449.748 PRESSURE: 373 -8023.07 30.957 72.5197 30.957 -7225.2 417.646 72.5197 417.646 -7407.92 GPRESSURE: 373 -7935.59 163.737 247.56 62.5785 -7039.48 315.079 123.62 391.737 -7391.74 ENERGY: 373 1131.7942 1061.3967 374.9435 0.0000 -36992.7728 2816.8604 0.0000 0.0000 0.0000 -31607.7781 0.0000 -31607.7781 -31607.7781 0.0000 -7552.0658 -7455.6041 104270.9078 -7552.0658 -7455.6041 PRESSURE: 374 -8108.61 10.6155 77.1737 10.6155 -7206.57 398.12 77.1737 398.12 -7450.25 GPRESSURE: 374 -7994.79 155.847 245.31 45.115 -7015.2 320.213 106.614 399.429 -7399.8 ENERGY: 374 1135.7892 1061.0288 374.9267 0.0000 -37018.6936 2820.7839 0.0000 0.0000 0.0000 -31626.1650 0.0000 -31626.1650 -31626.1650 0.0000 -7588.4766 -7469.9296 104270.9078 -7588.4766 -7469.9296 PRESSURE: 375 -8342.77 -23.944 84.843 -23.944 -7228.98 350.333 84.843 350.333 -7596.4 GPRESSURE: 375 -8122.91 142.273 238.366 11.5364 -6974.93 331.527 70.6128 414.789 -7423.64 ENERGY: 375 1188.9976 1081.3544 374.9487 0.0000 -37071.0135 2832.0600 0.0000 0.0000 0.0000 -31593.6529 0.0000 -31593.6529 -31593.6529 0.0000 -7722.7178 -7507.1612 104270.9078 -7722.7178 -7507.1612 LINE MINIMIZER BRACKET: DX 0.000117513 0.000235025 DU -18.3869 32.5122 DUDX -254390 -58477.6 335667 PRESSURE: 376 -8138.07 4.97734 78.4635 4.97734 -7204.87 391.739 78.4635 391.739 -7466.76 GPRESSURE: 376 -8012.99 153.635 244.477 40.0083 -7008.52 321.8 101.428 401.704 -7402.69 ENERGY: 376 1139.8678 1062.2745 374.9259 0.0000 -37026.4250 2822.1702 0.0000 0.0000 0.0000 -31627.1865 0.0000 -31627.1865 -31627.1865 0.0000 -7603.2321 -7474.7321 104270.9078 -7603.2321 -7474.7321 LINE MINIMIZER BRACKET: DX 3.49158e-05 0.00020011 DU -1.02151 33.5337 DUDX -58477.6 -135.222 335667 LINE MINIMIZER REDUCING GRADIENT FROM 435848 TO 435.848 PRESSURE: 377 -8197.48 8.51188 83.0165 8.51188 -7197.43 379.59 83.0165 379.59 -7494.66 GPRESSURE: 377 -8043.83 145.926 227.814 28.7492 -7007.03 317.899 82.1346 406.55 -7391.19 ENERGY: 377 1130.7845 1054.2750 374.7357 0.0000 -37052.2965 2825.4871 0.0000 0.0000 0.0000 -31667.0142 0.0000 -31667.0142 -31667.0142 0.0000 -7629.8556 -7480.6824 104270.9078 -7629.8556 -7480.6824 PRESSURE: 378 -8275.4 13.1656 88.692 13.1656 -7210.94 365.381 88.692 365.381 -7542.84 GPRESSURE: 378 -8076.87 138.28 210.839 17.6444 -7008.99 315.49 62.6545 412.709 -7382.12 ENERGY: 378 1135.7635 1052.8347 374.5492 0.0000 -37078.3258 2829.8216 0.0000 0.0000 0.0000 -31685.3567 0.0000 -31685.3567 -31685.3567 0.0000 -7676.3932 -7489.3251 104270.9078 -7676.3932 -7489.3251 PRESSURE: 379 -8486.53 25.4912 102.873 25.4912 -7300.76 331.102 102.873 331.102 -7701.24 GPRESSURE: 379 -8150.15 123.641 176.24 -3.9059 -7023.17 315.231 23.0698 429.264 -7371.21 ENERGY: 379 1188.4080 1069.7189 374.1723 0.0000 -37130.8688 2841.4954 0.0000 0.0000 0.0000 -31657.0742 0.0000 -31657.0742 -31657.0742 0.0000 -7829.5110 -7514.8470 104270.9078 -7829.5110 -7514.8470 LINE MINIMIZER BRACKET: DX 0.000115943 0.000231885 DU -18.3425 28.2825 DUDX -251034 -65246.8 310024 PRESSURE: 380 -8306.91 15.05 90.9212 15.05 -7220.59 359.943 90.9212 359.943 -7564.46 GPRESSURE: 380 -8088.95 135.668 204.873 13.8343 -7010.5 314.989 55.8286 415.164 -7379.53 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 1140.8246 1053.8786 374.4843 0.0000 -37087.4380 2831.5688 0.0000 0.0000 0.0000 -31686.6817 0.0000 -31686.6817 -31686.6817 0.0000 -7697.3210 -7492.9925 104270.9078 -7697.3210 -7492.9925 LINE MINIMIZER BRACKET: DX 4.04076e-05 0.000191478 DU -1.32501 29.6075 DUDX -65246.8 -230.455 310024 LINE MINIMIZER REDUCING GRADIENT FROM 434546 TO 434.546 PRESSURE: 381 -8343.4 31.7902 89.1202 31.7902 -7235.44 355.141 89.1202 355.141 -7605.23 GPRESSURE: 381 -8097.86 131.902 179.986 10.7943 -7029.84 306.604 35.9825 417.83 -7370.51 ENERGY: 381 1133.3628 1045.3352 374.1051 0.0000 -37113.8703 2835.5320 0.0000 0.0000 0.0000 -31725.5351 0.0000 -31725.5351 -31725.5351 0.0000 -7728.0228 -7499.4058 104270.9078 -7728.0228 -7499.4058 PRESSURE: 382 -8398.8 48.9021 88.5273 48.9021 -7269.97 348.514 88.5273 348.514 -7667.06 GPRESSURE: 382 -8109.86 128.549 155.003 8.223 -7052.19 299.346 15.9036 421.93 -7364.1 ENERGY: 382 1139.3774 1043.2722 373.7308 0.0000 -37140.4771 2840.4074 0.0000 0.0000 0.0000 -31743.6894 0.0000 -31743.6894 -31743.6894 0.0000 -7778.6079 -7508.7159 104270.9078 -7778.6079 -7508.7159 PRESSURE: 383 -8565.85 83.9744 90.405 83.9744 -7397.97 329.842 90.405 329.842 -7855.59 GPRESSURE: 383 -8143.53 123.498 105.017 4.52786 -7105.75 288.405 -24.9341 434.618 -7359.27 ENERGY: 383 1192.6111 1058.7160 373.0181 0.0000 -37194.2344 2852.8531 0.0000 0.0000 0.0000 -31717.0361 0.0000 -31717.0361 -31717.0361 0.0000 -7939.8000 -7536.1850 104270.9078 -7939.8000 -7536.1850 LINE MINIMIZER BRACKET: DX 0.000113079 0.000226159 DU -18.1543 26.6532 DUDX -252373 -68442.1 305668 PRESSURE: 384 -8423.89 55.2606 88.5742 55.2606 -7287.61 345.613 88.5742 345.613 -7695.18 GPRESSURE: 384 -8115.08 127.433 145.802 7.39172 -7061.17 296.961 8.4543 423.798 -7362.43 ENERGY: 384 1145.0085 1044.1488 373.5953 0.0000 -37150.3018 2842.4252 0.0000 0.0000 0.0000 -31745.1239 0.0000 -31745.1239 -31745.1239 0.0000 -7802.2281 -7512.8955 104270.9078 -7802.2281 -7512.8955 LINE MINIMIZER BRACKET: DX 4.15439e-05 0.000184615 DU -1.43454 28.0878 DUDX -68442.1 -373.849 305668 LINE MINIMIZER REDUCING GRADIENT FROM 430052 TO 430.052 PRESSURE: 385 -8430.85 69.1697 76.8531 69.1697 -7298.85 346.586 76.8531 346.586 -7748.99 GPRESSURE: 385 -8115.13 128.16 123.651 9.98846 -7086.47 288.949 -7.8296 425.633 -7375.08 ENERGY: 385 1138.8709 1035.4176 373.0838 0.0000 -37177.0148 2846.8545 0.0000 0.0000 0.0000 -31782.7880 0.0000 -31782.7880 -31782.7880 0.0000 -7826.2288 -7525.5620 104270.9078 -7826.2288 -7525.5620 PRESSURE: 386 -8457.37 84.3063 66.1603 84.3063 -7327.51 345.443 66.1603 345.443 -7824.34 GPRESSURE: 386 -8118.9 130.026 101.573 13.4857 -7114.35 281.152 -24.2144 428.174 -7390.49 ENERGY: 386 1146.1565 1032.8112 372.5967 0.0000 -37203.9109 2852.1374 0.0000 0.0000 0.0000 -31800.2091 0.0000 -31800.2091 -31800.2091 0.0000 -7869.7378 -7541.2447 104270.9078 -7869.7378 -7541.2447 PRESSURE: 387 -8568.28 118.141 47.1872 118.141 -7437.23 336.7 47.1872 336.7 -8041.04 GPRESSURE: 387 -8137.72 137.454 57.7062 23.0728 -7177.65 266.627 -57.1575 435.347 -7429.66 ENERGY: 387 1201.7253 1046.0711 371.7351 0.0000 -37258.2582 2865.2508 0.0000 0.0000 0.0000 -31773.4758 0.0000 -31773.4758 -31773.4758 0.0000 -8015.5150 -7581.6770 104270.9078 -8015.5150 -7581.6770 LINE MINIMIZER BRACKET: DX 0.000110963 0.000221927 DU -17.4211 26.7333 DUDX -248494 -65161.3 307553 PRESSURE: 388 -8471.25 89.9142 62.6122 89.9142 -7341.71 344.528 62.6122 344.528 -7855.93 GPRESSURE: 388 -8121.08 130.976 93.8353 14.9298 -7124.75 278.479 -29.9951 429.228 -7396.52 ENERGY: 388 1151.9290 1033.3542 372.4332 0.0000 -37213.3930 2854.1934 0.0000 0.0000 0.0000 -31801.4831 0.0000 -31801.4831 -31801.4831 0.0000 -7889.6328 -7547.4514 104270.9078 -7889.6328 -7547.4514 LINE MINIMIZER BRACKET: DX 3.8953e-05 0.000182974 DU -1.27398 28.0073 DUDX -65161.3 -344.262 307553 LINE MINIMIZER REDUCING GRADIENT FROM 427151 TO 427.151 PRESSURE: 389 -8451.92 93.1179 44.3131 93.1179 -7330.61 348.756 44.3131 348.756 -7910.5 GPRESSURE: 389 -8122.2 132.545 82.935 17.4347 -7143.35 277.522 -38.4748 433.532 -7437.15 ENERGY: 389 1147.2032 1023.6486 371.8622 0.0000 -37239.9629 2858.9083 0.0000 0.0000 0.0000 -31838.3405 0.0000 -31838.3405 -31838.3405 0.0000 -7897.6765 -7567.5671 104270.9078 -7897.6765 -7567.5671 PRESSURE: 390 -8452.24 98.9413 27.3213 98.9413 -7335.6 351.252 27.3213 351.252 -7985.31 GPRESSURE: 390 -8126.78 135.773 72.2285 21.0779 -7164.28 277.107 -46.7534 438.392 -7479.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 1155.3762 1019.5442 371.3213 0.0000 -37266.6924 2864.4863 0.0000 0.0000 0.0000 -31855.9644 0.0000 -31855.9644 -31855.9644 0.0000 -7924.3806 -7590.2974 104270.9078 -7924.3806 -7590.2974 PRESSURE: 391 -8511.07 118.513 -3.42337 118.513 -7394.27 350.909 -3.42337 350.909 -8196.2 GPRESSURE: 391 -8146.52 147.353 51.4557 31.795 -7213.01 278.57 -62.5194 449.659 -7571.2 ENERGY: 391 1210.6392 1028.2178 370.3634 0.0000 -37320.6343 2878.2282 0.0000 0.0000 0.0000 -31833.1857 0.0000 -31833.1857 -31833.1857 0.0000 -8033.8469 -7643.5750 104270.9078 -8033.8469 -7643.5750 LINE MINIMIZER BRACKET: DX 0.000108738 0.000217475 DU -17.6239 22.7787 DUDX -250580 -73409.3 283554 PRESSURE: 392 -8458.03 102.108 20.6633 102.108 -7342.33 351.752 20.6633 351.752 -8022.05 GPRESSURE: 392 -8129.67 137.598 67.8807 22.9089 -7173.56 277.117 -50.0944 440.534 -7498 ENERGY: 392 1162.5067 1019.4884 371.1091 0.0000 -37277.7503 2867.0352 0.0000 0.0000 0.0000 -31857.6110 0.0000 -31857.6110 -31857.6110 0.0000 -7940.8033 -7600.4094 104270.9078 -7940.8033 -7600.4094 LINE MINIMIZER BRACKET: DX 4.48067e-05 0.000172669 DU -1.64659 24.4253 DUDX -73409.3 -178.128 283554 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 442954 TO 442.954 PRESSURE: 393 -8205.22 17.0044 10.2408 17.0044 -7099.26 382.754 10.2408 382.754 -7753.48 GPRESSURE: 393 -8122.46 97.3217 123.964 -12.9916 -7104.39 336.608 -11.886 467.532 -7581.16 ENERGY: 393 1075.2359 964.4758 370.5835 0.0000 -37276.0162 2860.0253 0.0000 0.0000 0.0000 -32005.6957 0.0000 -32005.6957 -32005.6957 0.0000 -7685.9894 -7602.6726 104270.9078 -7685.9894 -7602.6726 PRESSURE: 394 -8033.25 -74.2261 -7.40485 -74.2261 -6928.06 403.178 -7.40485 403.178 -7582.81 GPRESSURE: 394 -8149.13 55.8337 174.925 -50.1528 -7061.28 394.243 20.7391 491.342 -7699.46 ENERGY: 394 1110.3885 941.8330 370.1842 0.0000 -37274.2715 2854.8583 0.0000 0.0000 0.0000 -31997.0074 0.0000 -31997.0074 -31997.0074 0.0000 -7514.7078 -7636.6260 104270.9078 -7514.7078 -7636.6260 LINE MINIMIZER BRACKET: DX 0.000512 0.000512 DU -148.085 8.68829 DUDX -442954 -135804 169410 PRESSURE: 395 -8118.79 -22.8508 3.22499 -22.8508 -7014.33 393.135 3.22499 393.135 -7665.56 GPRESSURE: 395 -8130.09 78.9967 147.221 -29.3598 -7082.02 362.448 3.28112 478.51 -7629.42 ENERGY: 395 1075.8276 950.3884 370.3905 0.0000 -37275.2446 2857.5066 0.0000 0.0000 0.0000 -32021.1316 0.0000 -32021.1316 -32021.1316 0.0000 -7599.5624 -7613.8416 104270.9078 -7599.5624 -7613.8416 LINE MINIMIZER BRACKET: DX 0.000227565 0.000284435 DU -15.4359 24.1242 DUDX -135804 102.273 169410 LINE MINIMIZER REDUCING GRADIENT FROM 142764 TO 142.764 PRESSURE: 396 -8102.38 -12.54 9.96264 -12.54 -7035.2 403.659 9.96264 403.659 -7645.89 GPRESSURE: 396 -8108.82 78.0455 142.263 -21.2428 -7090.73 361.82 6.74816 478.154 -7620.72 ENERGY: 396 1069.2428 938.4527 370.1251 0.0000 -37279.0411 2855.6347 0.0000 0.0000 0.0000 -32045.5858 0.0000 -32045.5858 -32045.5858 0.0000 -7594.4906 -7606.7580 104270.9078 -7594.4906 -7606.7580 PRESSURE: 397 -8088.78 -1.74927 16.7317 -1.74927 -7057.82 413.91 16.7317 413.91 -7628.27 GPRESSURE: 397 -8088.59 77.3587 137.3 -12.8566 -7099.64 361.349 10.0728 477.9 -7612.42 ENERGY: 397 1064.4411 927.8134 369.8682 0.0000 -37282.8308 2853.8842 0.0000 0.0000 0.0000 -32066.8238 0.0000 -32066.8238 -32066.8238 0.0000 -7591.6234 -7600.2140 104270.9078 -7591.6234 -7600.2140 PRESSURE: 398 -8070 21.3002 30.4523 21.3002 -7108.43 433.533 30.4523 433.533 -7599.16 GPRESSURE: 398 -8051.23 76.7515 127.393 4.67946 -7118.09 360.836 16.3202 477.666 -7596.99 ENERGY: 398 1060.2083 910.4388 369.3801 0.0000 -37290.3913 2850.7404 0.0000 0.0000 0.0000 -32099.6237 0.0000 -32099.6237 -32099.6237 0.0000 -7592.5318 -7588.7681 104270.9078 -7592.5318 -7588.7681 PRESSURE: 399 -8066.17 73.647 59.0092 73.647 -7231.17 469.198 59.0092 469.198 -7565.83 GPRESSURE: 399 -7988.92 78.6024 107.67 42.7511 -7157.7 361.522 27.1667 478.346 -7570.96 ENERGY: 399 1073.4387 891.3623 368.5109 0.0000 -37305.4330 2845.8396 0.0000 0.0000 0.0000 -32126.2814 0.0000 -32126.2814 -32126.2814 0.0000 -7621.0564 -7572.5269 104270.9078 -7621.0564 -7572.5269 PRESSURE: 400 -8194.57 204.999 123.646 204.999 -7564.24 525.725 123.646 525.725 -7600.05 GPRESSURE: 400 -7913.85 94.0665 68.9491 129.842 -7249.65 369.395 42.2802 484.514 -7538.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 1189.2307 915.8097 367.2442 0.0000 -37335.2503 2841.3653 0.0000 0.0000 0.0000 -32021.6004 0.0000 -32021.6004 -32021.6004 0.0000 -7786.2885 -7567.3799 104270.9078 -7786.2885 -7567.3799 LINE MINIMIZER BRACKET: DX 0.00073013 0.00146026 DU -26.6577 104.681 DUDX -72133.2 -762.753 144838 PRESSURE: 401 -8070.82 85.148 64.9598 85.148 -7259.22 475.744 64.9598 475.744 -7563.18 GPRESSURE: 401 -7978.45 79.4471 103.745 50.8174 -7166.12 361.925 29.0702 478.668 -7566.55 ENERGY: 401 1079.5985 890.0576 368.3550 0.0000 -37308.4325 2845.0762 0.0000 0.0000 0.0000 -32125.3452 0.0000 -32125.3452 -32125.3452 0.0000 -7631.0750 -7570.3726 104270.9078 -7631.0750 -7570.3726 LINE MINIMIZER BRACKET: DX 0.00073013 0.000146026 DU -26.6577 0.936206 DUDX -72133.2 -762.753 13615.8 PRESSURE: 402 -8066.56 74.785 59.6009 74.785 -7233.93 469.861 59.6009 469.861 -7565.5 GPRESSURE: 402 -7987.85 78.6837 107.278 43.5548 -7158.54 361.558 27.3615 478.374 -7570.51 ENERGY: 402 1074.0015 891.1942 368.4950 0.0000 -37305.7335 2845.7601 0.0000 0.0000 0.0000 -32126.2827 0.0000 -32126.2827 -32126.2827 0.0000 -7621.9956 -7572.2974 104270.9078 -7621.9956 -7572.2974 LINE MINIMIZER BRACKET: DX 1.46026e-05 0.000131423 DU -0.00125841 0.937464 DUDX -762.753 673.434 13615.8 LINE MINIMIZER REDUCING GRADIENT FROM 134482 TO 134.482 PRESSURE: 403 -8000.7 70.6204 98.4439 70.6204 -7246.47 438.467 98.4439 438.467 -7592.86 GPRESSURE: 403 -7950.24 68.4853 121.196 57.8372 -7185.84 344.458 69.7513 455.345 -7587.07 ENERGY: 403 1057.0528 875.6752 367.9285 0.0000 -37322.5220 2842.5462 0.0000 0.0000 0.0000 -32179.3192 0.0000 -32179.3192 -32179.3192 0.0000 -7613.3414 -7574.3857 104270.9078 -7613.3414 -7574.3857 PRESSURE: 404 -7958.93 65.5141 135.133 65.5141 -7279.76 403.429 135.133 403.429 -7643.02 GPRESSURE: 404 -7917.22 58.2551 134.301 71.2512 -7216.1 327.117 109.822 432.15 -7607.7 ENERGY: 404 1058.7757 869.7053 367.4196 0.0000 -37339.3375 2840.5455 0.0000 0.0000 0.0000 -32202.8914 0.0000 -32202.8914 -32202.8914 0.0000 -7627.2342 -7580.3411 104270.9078 -7627.2342 -7580.3411 PRESSURE: 405 -7949.57 52.5358 201.998 52.5358 -7409.31 322.441 201.998 322.441 -7810.21 GPRESSURE: 405 -7865.52 37.1546 158.03 95.2292 -7285.77 291.741 183.538 384.757 -7661.68 ENERGY: 405 1117.8139 887.5955 366.6714 0.0000 -37373.0434 2840.0192 0.0000 0.0000 0.0000 -32160.9433 0.0000 -32160.9433 -32160.9433 0.0000 -7723.0328 -7604.3247 104270.9078 -7723.0328 -7604.3247 LINE MINIMIZER BRACKET: DX 0.000503611 0.00100722 DU -23.5722 41.9481 DUDX -76100 -17450.7 101034 PRESSURE: 406 -7951.29 63.8303 145.55 63.8303 -7293.6 392.372 145.55 392.372 -7662.15 GPRESSURE: 406 -7908.4 55.2156 138.024 75.0384 -7225.62 321.946 121.234 425.238 -7614.6 ENERGY: 406 1062.8336 869.8160 367.2842 0.0000 -37344.3109 2840.1798 0.0000 0.0000 0.0000 -32204.1973 0.0000 -32204.1973 -32204.1973 0.0000 -7635.6774 -7582.8741 104270.9078 -7635.6774 -7582.8741 LINE MINIMIZER BRACKET: DX 0.000148708 0.000858514 DU -1.30595 43.254 DUDX -17450.7 -62.97 101034 LINE MINIMIZER REDUCING GRADIENT FROM 83676.5 TO 83.6765 PRESSURE: 407 -7874.44 85.5489 170.093 85.5489 -7314.18 386.499 170.093 386.499 -7646.91 GPRESSURE: 407 -7842.83 85.7718 168.462 97.9072 -7246.49 328.356 152.288 435.433 -7597.8 ENERGY: 407 1053.9477 859.6915 366.8333 0.0000 -37360.3864 2839.1515 0.0000 0.0000 0.0000 -32240.7623 0.0000 -32240.7623 -32240.7623 0.0000 -7611.8441 -7562.3740 104270.9078 -7611.8441 -7562.3740 PRESSURE: 408 -7811.46 107.399 193.647 107.399 -7348.64 377.78 193.647 377.78 -7647.94 GPRESSURE: 408 -7780.79 117.405 199.694 121.562 -7269.78 335.187 183.53 446.154 -7584.04 ENERGY: 408 1055.3373 855.4694 366.4187 0.0000 -37376.4520 2838.8459 0.0000 0.0000 0.0000 -32260.3806 0.0000 -32260.3806 -32260.3806 0.0000 -7602.6797 -7544.8724 104270.9078 -7602.6797 -7544.8724 PRESSURE: 409 -7728.33 151.455 237.878 151.455 -7459.34 352.192 237.878 352.192 -7697.4 GPRESSURE: 409 -7667.38 183.476 264.232 171.265 -7323.27 350.122 246.869 468.918 -7565.69 ENERGY: 409 1088.8621 865.3166 365.7156 0.0000 -37408.5455 2840.3848 0.0000 0.0000 0.0000 -32248.2664 0.0000 -32248.2664 -32248.2664 0.0000 -7628.3553 -7518.7818 104270.9078 -7628.3553 -7518.7818 LINE MINIMIZER BRACKET: DX 0.000537759 0.00107552 DU -19.6184 12.1142 DUDX -52274 -20652.2 43330.9 PRESSURE: 410 -7778.23 121.59 208.363 121.59 -7378.33 370.676 208.363 370.676 -7657.08 GPRESSURE: 410 -7742.54 138.392 220.289 137.285 -7286.07 339.85 203.878 453.351 -7576.74 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 1061.6933 855.9594 366.1724 0.0000 -37386.8372 2839.0304 0.0000 0.0000 0.0000 -32263.9816 0.0000 -32263.9816 -32263.9816 0.0000 -7604.5446 -7535.1161 104270.9078 -7604.5446 -7535.1161 LINE MINIMIZER BRACKET: DX 0.000347975 0.000727544 DU -3.60099 15.7152 DUDX -20652.2 -63.0219 43330.9 LINE MINIMIZER REDUCING GRADIENT FROM 83486.2 TO 83.4862 PRESSURE: 411 -7804.92 135.275 217.115 135.275 -7439.83 358.54 217.115 358.54 -7644.29 GPRESSURE: 411 -7787.3 146.932 211.43 155.889 -7340.47 320.868 216.34 431.364 -7589.05 ENERGY: 411 1054.8404 849.5146 366.0589 0.0000 -37405.2625 2839.4328 0.0000 0.0000 0.0000 -32295.4158 0.0000 -32295.4158 -32295.4158 0.0000 -7629.6803 -7572.2714 104270.9078 -7629.6803 -7572.2714 PRESSURE: 412 -7844.87 150.792 225.085 150.792 -7511.82 344.105 225.085 344.105 -7642.32 GPRESSURE: 412 -7835 155.881 201.454 174.809 -7394.89 301.733 227.555 409.059 -7603.06 ENERGY: 412 1054.2921 847.1883 365.9525 0.0000 -37423.7297 2840.4478 0.0000 0.0000 0.0000 -32315.8490 0.0000 -32315.8490 -32315.8490 0.0000 -7666.3375 -7610.9862 104270.9078 -7666.3375 -7610.9862 PRESSURE: 413 -7964.98 188.061 237.851 188.061 -7687.16 308.981 237.851 308.981 -7670.46 GPRESSURE: 413 -7938.97 175.422 177.829 213.904 -7503.51 263.106 246.023 363.469 -7636.34 ENERGY: 413 1073.0552 854.9422 365.7710 0.0000 -37460.7565 2844.3448 0.0000 0.0000 0.0000 -32322.6432 0.0000 -32322.6432 -32322.6432 0.0000 -7774.2013 -7692.9409 104270.9078 -7774.2013 -7692.9409 PRESSURE: 414 -8368.29 290.719 245.552 290.719 -8163.31 217.44 245.552 217.44 -7854.81 GPRESSURE: 414 -8179.07 223.108 114.539 298.595 -7719.23 184.564 266.751 268.014 -7724.92 ENERGY: 414 1197.3919 919.7239 365.6358 0.0000 -37535.1538 2859.9569 0.0000 0.0000 0.0000 -32192.4453 0.0000 -32192.4453 -32192.4453 0.0000 -8128.8020 -7874.4083 104270.9078 -8128.8020 -7874.4083 LINE MINIMIZER BRACKET: DX 0.00088307 0.00176614 DU -6.79423 130.198 DUDX -33610.7 18630.2 130417 PRESSURE: 415 -7916.31 173.874 233.894 173.874 -7620.31 322.319 233.894 322.319 -7655.63 GPRESSURE: 415 -7900.9 168.23 186.779 199.86 -7465.1 276.832 240.113 379.763 -7623.75 ENERGY: 415 1063.3010 850.3067 365.8293 0.0000 -37447.6394 2842.6780 0.0000 0.0000 0.0000 -32325.5245 0.0000 -32325.5245 -32325.5245 0.0000 -7730.7506 -7663.2491 104270.9078 -7730.7506 -7663.2491 LINE MINIMIZER BRACKET: DX 0.000570585 0.000312485 DU -9.67546 2.88123 DUDX -33610.7 -132.894 18630.2 PRESSURE: 416 -7920.88 175.246 234.321 175.246 -7626.76 321.027 234.321 321.027 -7656.86 GPRESSURE: 416 -7904.65 168.938 185.916 201.258 -7468.94 275.462 240.736 378.141 -7624.97 ENERGY: 416 1064.1203 850.6770 365.8231 0.0000 -37448.9502 2842.8304 0.0000 0.0000 0.0000 -32325.4994 0.0000 -32325.4994 -32325.4994 0.0000 -7734.8340 -7666.1834 104270.9078 -7734.8340 -7666.1834 LINE MINIMIZER BRACKET: DX 0.000570585 3.12485e-05 DU -9.67546 0.0250969 DUDX -33610.7 -132.894 1729.7 PRESSURE: 417 -7916.77 174.01 233.936 174.01 -7620.96 322.19 233.936 322.19 -7655.75 GPRESSURE: 417 -7901.27 168.3 186.693 200 -7465.48 276.695 240.174 379.601 -7623.87 ENERGY: 417 1063.3814 850.3428 365.8287 0.0000 -37447.7706 2842.6931 0.0000 0.0000 0.0000 -32325.5247 0.0000 -32325.5247 -32325.5247 0.0000 -7731.1569 -7663.5427 104270.9078 -7731.1569 -7663.5427 LINE MINIMIZER BRACKET: DX 3.12485e-06 2.81237e-05 DU -0.000243949 0.0253408 DUDX -132.894 53.2283 1729.7 LINE MINIMIZER REDUCING GRADIENT FROM 75458.4 TO 75.4584 PRESSURE: 418 -7917.03 177.171 256.934 177.171 -7603.57 304.947 256.934 304.947 -7719.9 GPRESSURE: 418 -7889.94 195.842 191.26 221.706 -7488.23 298.257 247.011 355.573 -7664.48 ENERGY: 418 1057.0275 845.1498 366.1135 0.0000 -37488.5312 2846.5158 0.0000 0.0000 0.0000 -32373.7246 0.0000 -32373.7246 -32373.7246 0.0000 -7746.8326 -7680.8828 104270.9078 -7746.8326 -7680.8828 PRESSURE: 419 -7956.91 184.29 279.815 184.29 -7627.43 283.339 279.815 283.339 -7821.68 GPRESSURE: 419 -7885.38 224.507 197.684 244.714 -7514.05 322.102 255.211 334.16 -7706.35 ENERGY: 419 1067.8276 851.9974 366.5768 0.0000 -37529.7026 2852.1677 0.0000 0.0000 0.0000 -32391.1332 0.0000 -32391.1332 -32391.1332 0.0000 -7802.0032 -7701.9274 104270.9078 -7802.0032 -7701.9274 PRESSURE: 420 -8156.55 212.493 322.858 212.493 -7799.17 227.322 322.858 227.322 -8133.76 GPRESSURE: 420 -7896.37 285.792 214.779 295.506 -7573.8 376.182 274.939 299.278 -7793.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 1138.8162 902.0911 367.9618 0.0000 -37613.2955 2869.1799 0.0000 0.0000 0.0000 -32335.2464 0.0000 -32335.2464 -32335.2464 0.0000 -8029.8260 -7754.5968 104270.9078 -8029.8260 -7754.5968 LINE MINIMIZER BRACKET: DX 0.00084518 0.00169036 DU -17.4086 55.8868 DUDX -38717.9 -2576.07 68523.5 PRESSURE: 421 -7969.64 186.254 284.312 186.254 -7637.14 278.495 284.312 278.495 -7846.45 GPRESSURE: 421 -7885.26 230.404 199.146 249.51 -7519.54 327.136 256.983 330.194 -7714.87 ENERGY: 421 1071.9920 854.8215 366.6894 0.0000 -37537.9841 2853.5218 0.0000 0.0000 0.0000 -32390.9594 0.0000 -32390.9594 -32390.9594 0.0000 -7817.7424 -7706.5585 104270.9078 -7817.7424 -7706.5585 LINE MINIMIZER BRACKET: DX 0.00084518 0.000169036 DU -17.4086 0.173809 DUDX -38717.9 -2576.07 4592.84 PRESSURE: 422 -7961.27 184.975 281.426 184.975 -7630.72 281.628 281.426 281.628 -7830.37 GPRESSURE: 422 -7885.3 226.612 198.2 246.425 -7516.02 323.891 255.84 332.731 -7709.4 ENERGY: 422 1069.2399 852.9508 366.6163 0.0000 -37532.6614 2852.6429 0.0000 0.0000 0.0000 -32391.2115 0.0000 -32391.2115 -32391.2115 0.0000 -7807.4534 -7703.5720 104270.9078 -7807.4534 -7703.5720 LINE MINIMIZER BRACKET: DX 6.04068e-05 0.000108629 DU -0.0782745 0.252083 DUDX -2576.07 -12.1345 4592.84 LINE MINIMIZER REDUCING GRADIENT FROM 84717 TO 84.717 PRESSURE: 423 -7902.13 284.168 269.45 284.168 -7679.31 280.533 269.45 280.533 -7807.17 GPRESSURE: 423 -7824.88 283.619 208.009 287.858 -7525.78 355.277 250.126 334.83 -7684.78 ENERGY: 423 1063.5132 849.4505 366.4351 0.0000 -37575.1176 2859.4587 0.0000 0.0000 0.0000 -32436.2601 0.0000 -32436.2601 -32436.2601 0.0000 -7796.2018 -7678.4806 104270.9078 -7796.2018 -7678.4806 PRESSURE: 424 -7890.46 385.568 255.709 385.568 -7769.8 275.802 255.709 275.802 -7822.35 GPRESSURE: 424 -7768.48 342.947 218.501 330.896 -7538.5 386.246 245.167 336.508 -7662.22 ENERGY: 424 1080.5050 856.5809 366.3411 0.0000 -37618.2027 2868.2748 0.0000 0.0000 0.0000 -32446.5008 0.0000 -32446.5008 -32446.5008 0.0000 -7827.5384 -7656.4004 104270.9078 -7827.5384 -7656.4004 PRESSURE: 425 -8010.96 593.193 220.306 593.193 -8073.67 255.391 220.306 255.391 -7966.35 GPRESSURE: 425 -7666.53 470.004 240.95 423.356 -7568.23 445.803 236.736 337.703 -7622.74 ENERGY: 425 1186.9958 902.2696 366.3703 0.0000 -37706.1810 2892.5640 0.0000 0.0000 0.0000 -32357.9813 0.0000 -32357.9813 -32357.9813 0.0000 -8016.9939 -7619.1659 104270.9078 -8016.9939 -7619.1659 LINE MINIMIZER BRACKET: DX 0.000733303 0.00146661 DU -10.2407 88.5195 DUDX -37917.2 10259.3 111683 PRESSURE: 426 -7888.96 363.934 258.798 363.934 -7747.16 277.11 258.798 277.11 -7815.97 GPRESSURE: 426 -7780.11 330.173 216.227 321.63 -7535.6 379.738 246.161 336.201 -7666.84 ENERGY: 426 1074.9604 854.1890 366.3543 0.0000 -37609.0287 2866.2346 0.0000 0.0000 0.0000 -32447.2904 0.0000 -32447.2904 -32447.2904 0.0000 -7817.3615 -7660.8511 104270.9078 -7817.3615 -7660.8511 LINE MINIMIZER BRACKET: DX 0.000578022 0.00015528 DU -11.0303 0.789576 DUDX -37917.2 -69.1266 10259.3 LINE MINIMIZER REDUCING GRADIENT FROM 86761.3 TO 86.7613 PRESSURE: 427 -7867.08 362.925 227.252 362.925 -7674.05 290.309 227.252 290.309 -7748.09 GPRESSURE: 427 -7818.94 325.357 189.304 323.903 -7541.95 359.857 214.639 315.611 -7678.4 ENERGY: 427 1065.5489 852.1751 366.1553 0.0000 -37652.9835 2873.6289 0.0000 0.0000 0.0000 -32495.4752 0.0000 -32495.4752 -32495.4752 0.0000 -7763.0724 -7679.7657 104270.9078 -7763.0724 -7679.7657 PRESSURE: 428 -7886.89 363.52 195.327 363.52 -7643.14 301.459 195.327 301.459 -7713.15 GPRESSURE: 428 -7860.33 321.113 163.161 326.723 -7548.15 340.916 184.462 296.253 -7689.33 ENERGY: 428 1071.3853 857.4697 365.9986 0.0000 -37697.6473 2882.9259 0.0000 0.0000 0.0000 -32519.8677 0.0000 -32519.8677 -32519.8677 0.0000 -7747.7258 -7699.2718 104270.9078 -7747.7258 -7699.2718 PRESSURE: 429 -8054.22 366.15 127.218 366.15 -7704.41 318.614 127.218 318.614 -7740.88 GPRESSURE: 429 -7949.93 314.621 113.347 334.167 -7558.77 304.933 127.815 260.464 -7709.05 ENERGY: 429 1129.2678 889.9961 365.8059 0.0000 -37789.0346 2907.5157 0.0000 0.0000 0.0000 -32496.4491 0.0000 -32496.4491 -32496.4491 0.0000 -7833.1702 -7739.2466 104270.9078 -7833.1702 -7739.2466 LINE MINIMIZER BRACKET: DX 0.000692933 0.00138587 DU -24.3925 23.4186 DUDX -52366.9 -18005.8 52377.6 PRESSURE: 430 -7913.63 364.156 178.463 364.156 -7643.4 306.483 178.463 306.483 -7707.94 GPRESSURE: 430 -7882.65 319.13 149.995 328.364 -7551.15 331.429 169.399 286.682 -7694.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 1080.3551 863.0668 365.9338 0.0000 -37720.9622 2888.4862 0.0000 0.0000 0.0000 -32523.1204 0.0000 -32523.1204 -32523.1204 0.0000 -7754.9918 -7709.5219 104270.9078 -7754.9918 -7709.5219 LINE MINIMIZER BRACKET: DX 0.000357461 0.00102841 DU -3.25264 26.6713 DUDX -18005.8 -146.498 52377.6 PRESSURE: 431 -7923.4 364.375 173.532 364.375 -7645.5 307.84 173.532 307.84 -7708.02 GPRESSURE: 431 -7889.16 318.605 146.243 328.879 -7551.99 328.725 165.119 283.971 -7696.26 ENERGY: 431 1083.6930 865.0379 365.9171 0.0000 -37727.6999 2890.1843 0.0000 0.0000 0.0000 -32522.8676 0.0000 -32522.8676 -32522.8676 0.0000 -7758.9727 -7712.4703 104270.9078 -7758.9727 -7712.4703 LINE MINIMIZER BRACKET: DX 0.000357461 0.000102841 DU -3.25264 0.252789 DUDX -18005.8 -146.498 5020.36 PRESSURE: 432 -7914.56 364.175 177.967 364.175 -7643.57 306.625 177.967 306.625 -7707.92 GPRESSURE: 432 -7883.3 319.075 149.614 328.413 -7551.24 331.163 168.965 286.414 -7694.91 ENERGY: 432 1080.6736 863.2566 365.9321 0.0000 -37721.6349 2888.6540 0.0000 0.0000 0.0000 -32523.1186 0.0000 -32523.1186 -32523.1186 0.0000 -7755.3499 -7709.8150 104270.9078 -7755.3499 -7709.8150 LINE MINIMIZER BRACKET: DX 0.000357461 1.02841e-05 DU -3.25264 0.00173697 DUDX -18005.8 -146.498 369.534 PRESSURE: 433 -7913.84 364.16 178.349 364.16 -7643.44 306.515 178.349 306.515 -7707.94 GPRESSURE: 433 -7882.8 319.117 149.908 328.375 -7551.17 331.366 169.299 286.618 -7694.8 ENERGY: 433 1080.4288 863.1107 365.9334 0.0000 -37721.1183 2888.5251 0.0000 0.0000 0.0000 -32523.1203 0.0000 -32523.1203 -32523.1203 0.0000 -7755.0738 -7709.5895 104270.9078 -7755.0738 -7709.5895 LINE MINIMIZER BRACKET: DX 0.000357461 2.3884e-06 DU -3.25264 1.64944e-05 DUDX -18005.8 -146.498 -26.665 PRESSURE: 434 -7913.63 364.156 178.463 364.156 -7643.4 306.483 178.463 306.483 -7707.94 GPRESSURE: 434 -7882.65 319.13 149.995 328.364 -7551.15 331.429 169.399 286.682 -7694.76 ENERGY: 434 1080.3551 863.0668 365.9338 0.0000 -37720.9622 2888.4862 0.0000 0.0000 0.0000 -32523.1204 0.0000 -32523.1204 -32523.1204 0.0000 -7754.9918 -7709.5219 104270.9078 -7754.9918 -7709.5219 LINE MINIMIZER REDUCING GRADIENT FROM 111428 TO 111.428 PRESSURE: 435 -7857.67 347.925 156.142 347.925 -7601.59 342.507 156.142 342.507 -7741.56 GPRESSURE: 435 -7809.91 345.701 151.374 334.686 -7504.79 335.409 135.366 307.06 -7698.99 ENERGY: 435 1074.1482 862.8955 365.6411 0.0000 -37777.6499 2900.3605 0.0000 0.0000 0.0000 -32574.6045 0.0000 -32574.6045 -32574.6045 0.0000 -7733.6060 -7671.2289 104270.9078 -7733.6060 -7671.2289 PRESSURE: 436 -7852.9 337.993 133.14 337.993 -7611.9 374.616 133.14 374.616 -7819.63 GPRESSURE: 436 -7740.86 374.143 153.721 342.417 -7458.91 339.164 102.072 327.323 -7703.97 ENERGY: 436 1084.5453 872.4043 365.3466 0.0000 -37835.4149 2914.3894 0.0000 0.0000 0.0000 -32598.7293 0.0000 -32598.7293 -32598.7293 0.0000 -7761.4792 -7634.5800 104270.9078 -7761.4792 -7634.5800 PRESSURE: 437 -7998.24 329.447 80.5483 329.447 -7785.29 426.188 80.5483 426.188 -8107.98 GPRESSURE: 437 -7613.81 437.112 161.993 363.42 -7366.86 345.811 38.1524 367.029 -7714.95 ENERGY: 437 1153.3988 920.4413 364.7570 0.0000 -37954.1244 2949.2010 0.0000 0.0000 0.0000 -32566.3264 0.0000 -32566.3264 -32566.3264 0.0000 -7963.8372 -7565.2095 104270.9078 -7963.8372 -7565.2095 LINE MINIMIZER BRACKET: DX 0.000587472 0.00117494 DU -24.1248 32.4029 DUDX -64119.2 -18152.4 73786.2 PRESSURE: 438 -7865.21 335.376 123.576 335.376 -7630.27 386.206 123.576 386.206 -7862.9 GPRESSURE: 438 -7714.51 385.987 154.952 345.957 -7440.7 340.59 89.0743 335.315 -7706.11 ENERGY: 438 1093.1115 878.8770 365.2292 0.0000 -37858.6399 2920.5696 0.0000 0.0000 0.0000 -32600.8526 0.0000 -32600.8526 -32600.8526 0.0000 -7786.1265 -7620.4389 104270.9078 -7786.1265 -7620.4389 LINE MINIMIZER BRACKET: DX 0.000233192 0.000941751 DU -2.12325 34.5261 DUDX -18152.4 -63.0666 73786.2 LINE MINIMIZER REDUCING GRADIENT FROM 97850.9 TO 97.8509 PRESSURE: 439 -7826.33 353.53 79.6243 353.53 -7592.85 395.962 79.6243 395.962 -7829.96 GPRESSURE: 439 -7713.63 398.339 143.441 341.354 -7419.73 365.646 59.1637 369.578 -7710.55 ENERGY: 439 1086.7064 874.7609 364.0634 0.0000 -37910.1794 2933.9956 0.0000 0.0000 0.0000 -32650.6530 0.0000 -32650.6530 -32650.6530 0.0000 -7749.7151 -7614.6332 104270.9078 -7749.7151 -7614.6332 PRESSURE: 440 -7829.92 373.958 36.0321 373.958 -7598.84 401.695 36.0321 401.695 -7834.83 GPRESSURE: 440 -7714.82 411.663 132.284 338.139 -7398 390.497 29.4638 403.556 -7715.41 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 1093.2837 877.1433 362.8821 0.0000 -37962.8155 2949.2966 0.0000 0.0000 0.0000 -32680.2097 0.0000 -32680.2097 -32680.2097 0.0000 -7754.5316 -7609.4078 104270.9078 -7754.5316 -7609.4078 PRESSURE: 441 -7965 420.399 -52.3624 420.399 -7736.78 401.662 -52.3624 401.662 -7960.26 GPRESSURE: 441 -7722.74 441.366 111.392 336.157 -7350.81 439.493 -27.8349 470.968 -7725.42 ENERGY: 441 1146.6590 900.8711 360.6673 0.0000 -38071.3493 2985.8261 0.0000 0.0000 0.0000 -32677.3258 0.0000 -32677.3258 -32677.3258 0.0000 -7887.3487 -7599.6557 104270.9078 -7887.3487 -7599.6557 LINE MINIMIZER BRACKET: DX 0.000612327 0.00122465 DU -29.5567 2.88392 DUDX -64826.5 -31651.5 37127.3 PRESSURE: 442 -7871.53 394.73 -4.7139 394.73 -7642.51 403.476 -4.7139 403.476 -7873.84 GPRESSURE: 442 -7717.69 424.981 122.275 336.497 -7376.77 413.426 2.31786 435.004 -7720.13 ENERGY: 442 1111.2849 885.0836 361.8086 0.0000 -38012.7883 2965.2852 0.0000 0.0000 0.0000 -32689.3259 0.0000 -32689.3259 -32689.3259 0.0000 -7795.9601 -7604.8648 104270.9078 -7795.9601 -7604.8648 LINE MINIMIZER BRACKET: DX 0.000569924 0.000654729 DU -9.11622 12.0001 DUDX -31651.5 -201.319 37127.3 PRESSURE: 443 -7878.67 397.212 -9.43069 397.212 -7649.83 403.468 -9.43069 403.468 -7880.49 GPRESSURE: 443 -7718.1 426.567 121.152 336.39 -7374.25 416.041 -0.757178 438.604 -7720.69 ENERGY: 443 1114.1036 886.3440 361.6890 0.0000 -38018.5892 2967.2331 0.0000 0.0000 0.0000 -32689.2196 0.0000 -32689.2196 -32689.2196 0.0000 -7802.9938 -7604.3496 104270.9078 -7802.9938 -7604.3496 LINE MINIMIZER BRACKET: DX 0.000569924 6.54729e-05 DU -9.11622 0.106371 DUDX -31651.5 -201.319 3465.55 PRESSURE: 444 -7872.23 394.976 -5.18804 394.976 -7643.22 403.477 -5.18804 403.477 -7874.48 GPRESSURE: 444 -7717.73 425.138 122.16 336.484 -7376.52 413.687 2.00719 435.363 -7720.19 ENERGY: 444 1111.5597 885.2064 361.7966 0.0000 -38013.3683 2965.4790 0.0000 0.0000 0.0000 -32689.3265 0.0000 -32689.3265 -32689.3265 0.0000 -7796.6443 -7604.8151 104270.9078 -7796.6443 -7604.8151 LINE MINIMIZER BRACKET: DX 6.54729e-06 5.89256e-05 DU -0.000566508 0.106938 DUDX -201.319 164.798 3465.55 LINE MINIMIZER REDUCING GRADIENT FROM 137514 TO 137.514 PRESSURE: 445 -7932.91 358.569 -31.8177 358.569 -7600.06 437.819 -31.8177 437.819 -7862.56 GPRESSURE: 445 -7768.36 402.739 95.5091 316.782 -7379.64 426.809 -24.7508 461.055 -7721.43 ENERGY: 445 1102.6951 882.3693 359.9434 0.0000 -38074.6598 2984.3569 0.0000 0.0000 0.0000 -32745.2952 0.0000 -32745.2952 -32745.2952 0.0000 -7798.5097 -7623.1424 104270.9078 -7798.5097 -7623.1424 PRESSURE: 446 -8048.31 324.731 -59.0208 324.731 -7610.99 470.829 -59.0208 470.829 -7898.97 GPRESSURE: 446 -7819.42 382.664 70.9852 298.12 -7380.6 439.62 -48.3951 487.498 -7720.97 ENERGY: 446 1109.8408 886.4477 358.3546 0.0000 -38137.3861 3006.1740 0.0000 0.0000 0.0000 -32776.5690 0.0000 -32776.5690 -32776.5690 0.0000 -7852.7575 -7640.3309 104270.9078 -7852.7575 -7640.3309 PRESSURE: 447 -8440.38 264.876 -117.283 264.876 -7790.77 537.412 -117.283 537.412 -8120.73 GPRESSURE: 447 -7919.22 348.528 29.1124 261.744 -7375.05 464.989 -86.2961 542.432 -7712.83 ENERGY: 447 1175.2931 915.7023 355.9738 0.0000 -38267.0963 3059.2344 0.0000 0.0000 0.0000 -32760.8927 0.0000 -32760.8927 -32760.8927 0.0000 -8117.2926 -7669.0356 104270.9078 -8117.2926 -7669.0356 LINE MINIMIZER BRACKET: DX 0.000495371 0.000990743 DU -31.2738 15.6764 DUDX -88291.4 -37638.4 71342.9 PRESSURE: 448 -8162.04 302.481 -78.8305 302.481 -7650.51 493.834 -78.8305 493.834 -7954.13 GPRESSURE: 448 -7855.21 369.816 55.1083 285.314 -7379.87 448.537 -63.166 506.524 -7719.34 ENERGY: 448 1124.8259 893.5184 357.4050 0.0000 -38182.3992 3023.3665 0.0000 0.0000 0.0000 -32783.2833 0.0000 -32783.2833 -32783.2833 0.0000 -7922.2276 -7651.4730 104270.9078 -7922.2276 -7651.4730 LINE MINIMIZER BRACKET: DX 0.000348757 0.000641986 DU -6.71426 22.3906 DUDX -37638.4 -643.479 71342.9 PRESSURE: 449 -8185.87 298.517 -82.5574 298.517 -7660.64 498.099 -82.5574 498.099 -7966.99 GPRESSURE: 449 -7861.74 367.549 52.3105 282.959 -7379.62 450.185 -65.7216 510.071 -7718.92 ENERGY: 449 1128.5122 895.2010 357.2445 0.0000 -38190.7636 3026.7022 0.0000 0.0000 0.0000 -32783.1037 0.0000 -32783.1037 -32783.1037 0.0000 -7937.8320 -7653.4267 104270.9078 -7937.8320 -7653.4267 LINE MINIMIZER BRACKET: DX 0.000348757 6.41986e-05 DU -6.71426 0.179642 DUDX -37638.4 -643.479 6313.08 PRESSURE: 450 -8164.39 302.083 -79.2004 302.083 -7651.49 494.261 -79.2004 494.261 -7955.37 GPRESSURE: 450 -7855.87 369.589 54.8285 285.079 -7379.85 448.703 -63.4229 506.88 -7719.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 1125.1814 893.6814 357.3888 0.0000 -38183.2348 3023.6977 0.0000 0.0000 0.0000 -32783.2856 0.0000 -32783.2856 -32783.2856 0.0000 -7923.7497 -7651.6712 104270.9078 -7923.7497 -7651.6712 LINE MINIMIZER BRACKET: DX 6.41986e-06 5.77787e-05 DU -0.00232807 0.18197 DUDX -643.479 49.9958 6313.08 LINE MINIMIZER REDUCING GRADIENT FROM 122262 TO 122.262 PRESSURE: 451 -8052.05 295.617 -54.4409 295.617 -7620.19 509.363 -54.4409 509.363 -7952.88 GPRESSURE: 451 -7804.32 386.215 96.6672 299.58 -7394.05 446.002 -24.9964 504.073 -7725.31 ENERGY: 451 1114.5251 889.3148 356.1281 0.0000 -38239.9895 3045.1242 0.0000 0.0000 0.0000 -32834.8972 0.0000 -32834.8972 -32834.8972 0.0000 -7875.0405 -7641.2248 104270.9078 -7875.0405 -7641.2248 PRESSURE: 452 -7986.56 290.924 -29.1547 290.924 -7638.89 523.568 -29.1547 523.568 -7996.97 GPRESSURE: 452 -7751.23 404.59 139.572 314.715 -7406.32 444.619 15.3818 502.601 -7731.31 ENERGY: 452 1120.1211 891.3348 355.1029 0.0000 -38298.0877 3069.0630 0.0000 0.0000 0.0000 -32862.4659 0.0000 -32862.4659 -32862.4659 0.0000 -7874.1392 -7629.6191 104270.9078 -7874.1392 -7629.6191 PRESSURE: 453 -7994.99 287.903 21.6574 287.903 -7820.95 552.327 21.6574 552.327 -8226.4 GPRESSURE: 453 -7637.97 446.046 228.276 345.677 -7423.37 445.672 101.852 503.469 -7741.04 ENERGY: 453 1179.9867 914.7059 353.6821 0.0000 -38418.2434 3125.0302 0.0000 0.0000 0.0000 -32844.8385 0.0000 -32844.8385 -32844.8385 0.0000 -8014.1158 -7600.7951 104270.9078 -8014.1158 -7600.7951 LINE MINIMIZER BRACKET: DX 0.000521008 0.00104202 DU -27.5687 17.6274 DUDX -75944.8 -29848.3 64474.3 PRESSURE: 454 -7969.18 289.015 -12.9088 289.015 -7676.33 532.46 -12.9088 532.46 -8049.65 GPRESSURE: 454 -7716.34 417.201 167.479 324.593 -7412.95 444.401 42.1628 502.326 -7734.9 ENERGY: 454 1132.1258 895.9837 354.5651 0.0000 -38335.8670 3085.7129 0.0000 0.0000 0.0000 -32867.4795 0.0000 -32867.4795 -32867.4795 0.0000 -7898.3874 -7621.3972 104270.9078 -7898.3874 -7621.3972 LINE MINIMIZER BRACKET: DX 0.000332539 0.000709476 DU -5.01351 22.6409 DUDX -29848.3 -226.267 64474.3 PRESSURE: 455 -7967.93 288.723 -9.44877 288.723 -7686.86 534.374 -9.44877 534.374 -8063.37 GPRESSURE: 455 -7708.78 419.976 173.476 326.712 -7414.23 444.429 47.9686 502.34 -7735.63 ENERGY: 455 1135.5407 897.3158 354.4613 0.0000 -38343.9979 3089.4082 0.0000 0.0000 0.0000 -32867.2720 0.0000 -32867.2720 -32867.2720 0.0000 -7906.0553 -7619.5468 104270.9078 -7906.0553 -7619.5468 LINE MINIMIZER BRACKET: DX 0.000332539 7.09476e-05 DU -5.01351 0.207503 DUDX -29848.3 -226.267 6136.19 PRESSURE: 456 -7969.02 288.98 -12.5617 288.98 -7677.35 532.657 -12.5617 532.657 -8050.98 GPRESSURE: 456 -7715.59 417.474 168.08 324.801 -7413.08 444.41 42.7425 502.333 -7734.97 ENERGY: 456 1132.4538 896.1116 354.5545 0.0000 -38336.6790 3086.0802 0.0000 0.0000 0.0000 -32867.4790 0.0000 -32867.4790 -32867.4790 0.0000 -7899.1149 -7621.2138 104270.9078 -7899.1149 -7621.2138 LINE MINIMIZER BRACKET: DX 0.000332539 7.09476e-06 DU -5.01351 0.000463433 DUDX -29848.3 -226.267 409.181 LINE MINIMIZER REDUCING GRADIENT FROM 118167 TO 118.167 PRESSURE: 457 -7931.12 295.913 1.17418 295.913 -7584.57 533.328 1.17418 533.328 -7969.38 GPRESSURE: 457 -7716.25 386.326 166.501 307.551 -7361.82 476.065 63.3852 511.76 -7713.65 ENERGY: 457 1124.2934 889.8970 353.7784 0.0000 -38392.9999 3108.4576 0.0000 0.0000 0.0000 -32916.5736 0.0000 -32916.5736 -32916.5736 0.0000 -7828.3552 -7597.2400 104270.9078 -7828.3552 -7597.2400 PRESSURE: 458 -7935.19 304.717 14.3969 304.717 -7537.4 533.796 14.3969 533.796 -7930.61 GPRESSURE: 458 -7715.78 357.072 164.266 291.692 -7310.76 508.561 84.0116 521.314 -7692.44 ENERGY: 458 1130.3200 890.2936 353.1325 0.0000 -38450.5293 3133.0817 0.0000 0.0000 0.0000 -32943.7015 0.0000 -32943.7015 -32943.7015 0.0000 -7801.0671 -7572.9949 104270.9078 -7801.0671 -7572.9949 PRESSURE: 459 -8068.51 328.921 39.25 328.921 -7576.03 537.654 39.25 537.654 -7981.99 GPRESSURE: 459 -7709.69 304.326 157.604 263.632 -7207.97 576.359 125.165 540.944 -7648.59 ENERGY: 459 1184.4503 911.1752 352.1352 0.0000 -38569.1223 3189.4700 0.0000 0.0000 0.0000 -32931.8916 0.0000 -32931.8916 -32931.8916 0.0000 -7875.5089 -7522.0850 104270.9078 -7875.5089 -7522.0850 LINE MINIMIZER BRACKET: DX 0.000508996 0.00101799 DU -27.1279 11.8099 DUDX -74835.2 -31761.9 55358.6 PRESSURE: 460 -7964.7 312.512 23.7453 312.512 -7531.19 534.504 23.7453 534.504 -7929.46 GPRESSURE: 460 -7714.49 336.867 162.181 280.893 -7273.28 532.943 99.111 528.418 -7676.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 1143.6258 894.8172 352.7286 0.0000 -38493.4202 3152.5981 0.0000 0.0000 0.0000 -32949.6504 0.0000 -32949.6504 -32949.6504 0.0000 -7808.4519 -7554.8353 104270.9078 -7808.4519 -7554.8353 LINE MINIMIZER BRACKET: DX 0.000372821 0.000645171 DU -5.94892 17.7589 DUDX -31761.9 -126.266 55358.6 PRESSURE: 461 -7972.07 313.978 25.3431 313.978 -7532.5 534.687 25.3431 534.687 -7931.58 GPRESSURE: 461 -7714.16 333.468 161.789 279.082 -7266.76 537.213 101.731 529.656 -7673.96 ENERGY: 461 1146.6903 895.9654 352.6638 0.0000 -38500.9020 3156.1061 0.0000 0.0000 0.0000 -32949.4764 0.0000 -32949.4764 -32949.4764 0.0000 -7812.0476 -7551.6242 104270.9078 -7812.0476 -7551.6242 LINE MINIMIZER BRACKET: DX 0.000372821 6.45171e-05 DU -5.94892 0.174009 DUDX -31761.9 -126.266 5370.76 PRESSURE: 462 -7965.41 312.656 23.9087 312.656 -7531.29 534.519 23.9087 534.519 -7929.64 GPRESSURE: 462 -7714.46 336.524 162.146 280.71 -7272.63 533.367 99.3761 528.54 -7676.45 ENERGY: 462 1143.9222 894.9271 352.7221 0.0000 -38494.1673 3152.9471 0.0000 0.0000 0.0000 -32949.6488 0.0000 -32949.6488 -32949.6488 0.0000 -7808.7795 -7554.5141 104270.9078 -7808.7795 -7554.5141 LINE MINIMIZER BRACKET: DX 0.000372821 6.45171e-06 DU -5.94892 0.00161069 DUDX -31761.9 -126.266 423.051 PRESSURE: 463 -7964.82 312.536 23.7723 312.536 -7531.21 534.506 23.7723 534.506 -7929.49 GPRESSURE: 463 -7714.49 336.809 162.175 280.862 -7273.17 533.014 99.155 528.439 -7676.69 ENERGY: 463 1143.6754 894.8356 352.7275 0.0000 -38493.5457 3152.6567 0.0000 0.0000 0.0000 -32949.6505 0.0000 -32949.6505 -32949.6505 0.0000 -7808.5068 -7554.7818 104270.9078 -7808.5068 -7554.7818 LINE MINIMIZER BRACKET: DX 1.08352e-06 5.36819e-06 DU -5.53843e-05 0.00166608 DUDX -126.266 -34.0247 423.051 LINE MINIMIZER REDUCING GRADIENT FROM 118792 TO 118.792 PRESSURE: 464 -7894.41 302.794 65.0104 302.794 -7459.52 544.305 65.0104 544.305 -7830.69 GPRESSURE: 464 -7682.47 310.169 154.895 272.873 -7256.74 520.775 123.234 505.807 -7637.42 ENERGY: 464 1135.6413 888.5756 352.3986 0.0000 -38552.0553 3176.3845 0.0000 0.0000 0.0000 -32999.0552 0.0000 -32999.0552 -32999.0552 0.0000 -7728.2057 -7525.5448 104270.9078 -7728.2057 -7525.5448 PRESSURE: 465 -7863.72 294.87 104.754 294.87 -7426.7 556.223 104.754 556.223 -7771.16 GPRESSURE: 465 -7648.69 283.871 147.976 265.025 -7239.18 509.465 148.421 483.27 -7596.37 ENERGY: 465 1139.0709 888.2641 352.1101 0.0000 -38611.6934 3202.2316 0.0000 0.0000 0.0000 -33030.0166 0.0000 -33030.0166 -33030.0166 0.0000 -7687.1938 -7494.7478 104270.9078 -7687.1938 -7494.7478 PRESSURE: 466 -7922.22 284.524 179.694 284.524 -7475.97 587.815 179.694 587.815 -7769.56 GPRESSURE: 466 -7574.54 232.456 135.426 249.597 -7199.84 489.327 201.879 438.311 -7507.91 ENERGY: 466 1181.4482 905.6910 351.6015 0.0000 -38734.3832 3260.6946 0.0000 0.0000 0.0000 -33034.9478 0.0000 -33034.9478 -33034.9478 0.0000 -7722.5855 -7427.4294 104270.9078 -7722.5855 -7427.4294 PRESSURE: 467 -8519.29 286.245 311.359 286.245 -8017.87 691.694 311.359 691.694 -8228.41 GPRESSURE: 467 -7382.45 136.841 116.128 221.177 -7092.12 457.858 318.254 349.078 -7292.59 ENERGY: 467 1423.8118 1013.1405 350.6825 0.0000 -38992.6943 3408.3676 0.0000 0.0000 0.0000 -32796.6919 0.0000 -32796.6919 -32796.6919 0.0000 -8255.1924 -7255.7203 104270.9078 -8255.1924 -7255.7203 LINE MINIMIZER BRACKET: DX 0.000985411 0.00197082 DU -4.93117 238.256 DUDX -43940.7 34775.9 212340 PRESSURE: 468 -7877.08 288.096 147.68 288.096 -7435.83 572.601 147.68 572.601 -7751.17 GPRESSURE: 468 -7608.33 254.675 140.68 256.256 -7217.89 497.734 178.028 457.942 -7547.85 ENERGY: 468 1156.9613 895.0996 351.8163 0.0000 -38680.2202 3233.9906 0.0000 0.0000 0.0000 -33042.3524 0.0000 -33042.3524 -33042.3524 0.0000 -7688.0251 -7458.0238 104270.9078 -7688.0251 -7458.0238 LINE MINIMIZER BRACKET: DX 0.000554686 0.000430725 DU -12.3357 7.40458 DUDX -43940.7 -256.142 34775.9 PRESSURE: 469 -7880.23 287.673 150.926 287.673 -7438.56 574.02 150.926 574.02 -7751.66 GPRESSURE: 469 -7605.06 252.435 140.131 255.584 -7216.16 496.868 180.372 455.979 -7543.93 ENERGY: 469 1158.9866 895.9505 351.7944 0.0000 -38685.5989 3236.5790 0.0000 0.0000 0.0000 -33042.2884 0.0000 -33042.2884 -33042.2884 0.0000 -7690.1482 -7455.0504 104270.9078 -7690.1482 -7455.0504 LINE MINIMIZER BRACKET: DX 0.000554686 4.30725e-05 DU -12.3357 0.0639642 DUDX -43940.7 -256.142 3199.52 PRESSURE: 470 -7877.38 288.051 148.003 288.051 -7436.1 572.742 148.003 572.742 -7751.2 GPRESSURE: 470 -7608.01 254.449 140.623 256.187 -7217.73 497.647 178.26 457.745 -7547.46 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 1157.1596 895.1826 351.8141 0.0000 -38680.7585 3234.2487 0.0000 0.0000 0.0000 -33042.3535 0.0000 -33042.3535 -33042.3535 0.0000 -7688.2280 -7457.7311 104270.9078 -7688.2280 -7457.7311 LINE MINIMIZER BRACKET: DX 4.30725e-06 3.87653e-05 DU -0.00113616 0.0651003 DUDX -256.142 88.987 3199.52 LINE MINIMIZER REDUCING GRADIENT FROM 132397 TO 132.397 PRESSURE: 471 -7631.92 285.222 260.217 285.222 -7299.98 542.87 260.217 542.87 -7601.9 GPRESSURE: 471 -7415.72 268.756 201.038 292.77 -7104.29 477.241 240.026 423.523 -7429.51 ENERGY: 471 1149.8244 888.3141 351.6456 0.0000 -38800.8614 3289.4296 0.0000 0.0000 0.0000 -33121.6477 0.0000 -33121.6477 -33121.6477 0.0000 -7511.2676 -7316.5077 104270.9078 -7511.2676 -7316.5077 PRESSURE: 472 -7558.89 290.888 369.068 290.888 -7325.39 518.02 369.068 518.02 -7617.26 GPRESSURE: 472 -7215.15 288.533 263.143 334.83 -6984.06 459.337 304.84 388.391 -7306.45 ENERGY: 472 1195.5428 906.2380 351.5806 0.0000 -38925.4226 3354.5572 0.0000 0.0000 0.0000 -33117.5040 0.0000 -33117.5040 -33117.5040 0.0000 -7500.5145 -7168.5505 104270.9078 -7500.5145 -7168.5505 LINE MINIMIZER BRACKET: DX 0.000909749 0.000909749 DU -79.2942 4.14365 DUDX -132397 -41718.5 51483.4 PRESSURE: 473 -7577.55 286.624 309.72 286.624 -7291.8 531.006 309.72 531.006 -7588.68 GPRESSURE: 473 -7326.57 276.898 228.779 310.964 -7051.12 468.903 268.853 407.84 -7374.93 ENERGY: 473 1163.7850 893.3174 351.6056 0.0000 -38856.4757 3317.5017 0.0000 0.0000 0.0000 -33130.2660 0.0000 -33130.2660 -33130.2660 0.0000 -7486.0101 -7250.8725 104270.9078 -7486.0101 -7250.8725 LINE MINIMIZER BRACKET: DX 0.000410101 0.000499648 DU -8.61825 12.7619 DUDX -41718.5 -163.824 51483.4 PRESSURE: 474 -7573.33 286.942 315.709 286.942 -7293.03 529.633 315.709 529.633 -7589.33 GPRESSURE: 474 -7315.58 277.994 232.192 313.284 -7044.53 467.918 272.415 405.914 -7368.18 ENERGY: 474 1166.2270 894.2719 351.6020 0.0000 -38863.3124 3321.0639 0.0000 0.0000 0.0000 -33130.1477 0.0000 -33130.1477 -33130.1477 0.0000 -7485.2298 -7242.7679 104270.9078 -7485.2298 -7242.7679 LINE MINIMIZER BRACKET: DX 0.000410101 4.99648e-05 DU -8.61825 0.118277 DUDX -41718.5 -163.824 4944.94 PRESSURE: 475 -7577.1 286.652 310.319 286.652 -7291.91 530.867 310.319 530.867 -7588.72 GPRESSURE: 475 -7325.47 277.003 229.12 311.191 -7050.46 468.802 269.209 407.646 -7374.25 ENERGY: 475 1164.0220 893.4095 351.6052 0.0000 -38857.1585 3317.8565 0.0000 0.0000 0.0000 -33130.2653 0.0000 -33130.2653 -33130.2653 0.0000 -7485.9083 -7250.0618 104270.9078 -7485.9083 -7250.0618 LINE MINIMIZER BRACKET: DX 0.000410101 4.99648e-06 DU -8.61825 0.00065355 DUDX -41718.5 -163.824 346.536 LINE MINIMIZER REDUCING GRADIENT FROM 125900 TO 125.9 PRESSURE: 476 -7513.98 293.247 307.161 293.247 -7130.83 484.056 307.161 484.056 -7446.34 GPRESSURE: 476 -7323.92 253.179 230.241 300.643 -6949.1 457.657 270.522 392.199 -7299.46 ENERGY: 476 1149.3819 887.6672 351.4312 0.0000 -38911.1563 3345.4943 0.0000 0.0000 0.0000 -33177.1817 0.0000 -33177.1817 -33177.1817 0.0000 -7363.7185 -7190.8286 104270.9078 -7363.7185 -7190.8286 PRESSURE: 477 -7488.3 301.855 304.335 301.855 -7010.43 439.378 304.335 439.378 -7344.7 GPRESSURE: 477 -7320.85 230.59 230.029 291.181 -6847.9 447.396 271.043 376.664 -7222.99 ENERGY: 477 1148.7268 887.6295 351.2782 0.0000 -38966.1006 3375.5578 0.0000 0.0000 0.0000 -33202.9083 0.0000 -33202.9083 -33202.9083 0.0000 -7281.1429 -7130.5786 104270.9078 -7281.1429 -7130.5786 PRESSURE: 478 -7549.74 325.667 300.716 325.667 -6888.95 356.203 300.716 356.203 -7262.08 GPRESSURE: 478 -7308.58 190.015 226.043 276.11 -6644.16 429.047 270.039 344.898 -7064.26 ENERGY: 478 1189.1080 904.6135 351.0238 0.0000 -39078.7235 3443.3441 0.0000 0.0000 0.0000 -33190.6341 0.0000 -33190.6341 -33190.6341 0.0000 -7233.5901 -7005.6662 104270.9078 -7233.5901 -7005.6662 LINE MINIMIZER BRACKET: DX 0.000456953 0.000913906 DU -25.7266 12.2742 DUDX -79449.6 -33113 60234.4 PRESSURE: 479 -7492.89 309.327 302.635 309.327 -6949.15 408.862 302.635 408.862 -7296.98 GPRESSURE: 479 -7317.54 215.441 229.1 285.238 -6775.74 440.565 270.951 365.496 -7167.46 ENERGY: 479 1156.7221 891.0673 351.1805 0.0000 -39005.7514 3398.4724 0.0000 0.0000 0.0000 -33208.3092 0.0000 -33208.3092 -33208.3092 0.0000 -7246.3400 -7086.9141 104270.9078 -7246.3400 -7086.9141 LINE MINIMIZER BRACKET: DX 0.000325095 0.000588811 DU -5.40083 17.6751 DUDX -33113 -77.0021 60234.4 LINE MINIMIZER REDUCING GRADIENT FROM 112807 TO 112.807 PRESSURE: 480 -7417.2 292.915 299.61 292.915 -6877.42 371.869 299.61 371.869 -7190.17 GPRESSURE: 480 -7287.83 215.554 237.779 281.776 -6758.4 385.163 280.648 321.915 -7109.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 1147.0180 881.6439 351.0140 0.0000 -39057.7076 3425.0931 0.0000 0.0000 0.0000 -33252.9386 0.0000 -33252.9386 -33252.9386 0.0000 -7161.5927 -7051.9132 104270.9078 -7161.5927 -7051.9132 PRESSURE: 481 -7376.88 276.235 294.432 276.235 -6840.55 334.065 294.432 334.065 -7115.59 GPRESSURE: 481 -7257.17 215.625 245.45 277.847 -6741.86 329.703 289.786 278.373 -7050.29 ENERGY: 481 1147.2310 877.7729 350.8530 0.0000 -39110.3668 3453.7294 0.0000 0.0000 0.0000 -33280.7805 0.0000 -33280.7805 -33280.7805 0.0000 -7111.0076 -7016.4396 104270.9078 -7111.0076 -7016.4396 PRESSURE: 482 -7402.82 242.518 278.566 242.518 -6869.24 255.922 278.566 255.922 -7061.84 GPRESSURE: 482 -7191.35 215.918 257.772 268.67 -6709.6 218.263 306.375 190.938 -6927.36 ENERGY: 482 1177.9013 886.8975 350.5528 0.0000 -39217.7097 3517.4006 0.0000 0.0000 0.0000 -33284.9574 0.0000 -33284.9574 -33284.9574 0.0000 -7111.3001 -6942.7703 104270.9078 -7111.3001 -6942.7703 PRESSURE: 483 -7882.5 176.939 231.228 176.939 -7319.65 87.0802 231.228 87.0802 -7328.74 GPRESSURE: 483 -7029.42 219.03 268.908 245.765 -6635.7 -11.0901 330.807 9.94465 -6656.44 ENERGY: 483 1368.3096 973.4474 350.1212 0.0000 -39440.1161 3673.7204 0.0000 0.0000 0.0000 -33074.5174 0.0000 -33074.5174 -33074.5174 0.0000 -7510.2962 -6773.8539 104270.9078 -7510.2962 -6773.8539 LINE MINIMIZER BRACKET: DX 0.000939056 0.00187811 DU -4.17689 210.44 DUDX -41248.2 32888.4 194932 PRESSURE: 484 -7373.81 257.352 286.396 257.352 -6839.97 290.777 286.396 290.777 -7069.97 GPRESSURE: 484 -7221.18 215.708 252.867 272.885 -6723.81 267.475 299.378 229.557 -6982.34 ENERGY: 484 1159.3579 880.0922 350.6807 0.0000 -39170.1049 3488.2718 0.0000 0.0000 0.0000 -33291.7023 0.0000 -33291.7023 -33291.7023 0.0000 -7094.5818 -6975.7753 104270.9078 -7094.5818 -6975.7753 LINE MINIMIZER BRACKET: DX 0.000525464 0.000413592 DU -10.9217 6.74486 DUDX -41248.2 -179.407 32888.4 PRESSURE: 485 -7375.46 255.871 285.675 255.871 -6841.72 287.325 285.675 287.325 -7068.04 GPRESSURE: 485 -7218.25 215.728 253.401 272.48 -6722.39 262.565 300.106 225.706 -6976.89 ENERGY: 485 1160.8523 880.5748 350.6676 0.0000 -39174.8403 3491.1062 0.0000 0.0000 0.0000 -33291.6395 0.0000 -33291.6395 -33291.6395 0.0000 -7095.0727 -6972.5100 104270.9078 -7095.0727 -6972.5100 LINE MINIMIZER BRACKET: DX 0.000525464 4.13592e-05 DU -10.9217 0.062786 DUDX -41248.2 -179.407 3095.35 PRESSURE: 486 -7373.97 257.201 286.324 257.201 -6840.13 290.43 286.324 290.43 -7069.76 GPRESSURE: 486 -7220.89 215.707 252.92 272.841 -6723.67 266.981 299.45 229.17 -6981.79 ENERGY: 486 1159.5038 880.1385 350.6794 0.0000 -39170.5781 3488.5544 0.0000 0.0000 0.0000 -33291.7020 0.0000 -33291.7020 -33291.7020 0.0000 -7094.6186 -6975.4486 104270.9078 -7094.6186 -6975.4486 LINE MINIMIZER BRACKET: DX 0.000525464 4.13592e-06 DU -10.9217 0.000297673 DUDX -41248.2 -179.407 147.745 LINE MINIMIZER REDUCING GRADIENT FROM 118350 TO 118.35 PRESSURE: 487 -7331.83 221.859 306.528 221.859 -6810.01 262.967 306.528 262.967 -7029.96 GPRESSURE: 487 -7085.11 229.234 278.577 258.677 -6669.27 221.748 298.864 209.154 -6873.31 ENERGY: 487 1158.6657 872.3880 350.4436 0.0000 -39282.9804 3542.9354 0.0000 0.0000 0.0000 -33358.5477 0.0000 -33358.5477 -33358.5477 0.0000 -7057.2645 -6875.8979 104270.9078 -7057.2645 -6875.8979 PRESSURE: 488 -7434.87 191.891 318.617 191.891 -6909.21 226.201 318.617 226.201 -7133.31 GPRESSURE: 488 -6940.64 243.786 298.095 243.71 -6602.43 174.143 293.059 186.043 -6764.75 ENERGY: 488 1200.2084 893.2744 350.3483 0.0000 -39397.9234 3606.7413 0.0000 0.0000 0.0000 -33347.3509 0.0000 -33347.3509 -33347.3509 0.0000 -7159.1306 -6769.2709 104270.9078 -7159.1306 -6769.2709 LINE MINIMIZER BRACKET: DX 0.000889159 0.000889159 DU -66.8457 11.1968 DUDX -118350 -31731.9 57489.7 PRESSURE: 489 -7352.04 210.434 311.767 210.434 -6830.79 250.962 311.767 250.962 -7050.69 GPRESSURE: 489 -7034.55 234.282 286.301 253.384 -6646.89 205.054 297.445 201.322 -6834.61 ENERGY: 489 1168.6069 876.5591 350.3930 0.0000 -39323.8348 3564.6438 0.0000 0.0000 0.0000 -33363.6321 0.0000 -33363.6321 -33363.6321 0.0000 -7077.8383 -6838.6810 104270.9078 -7077.8383 -6838.6810 LINE MINIMIZER BRACKET: DX 0.000318275 0.000570884 DU -5.08446 16.2812 DUDX -31731.9 -184.988 57489.7 PRESSURE: 490 -7357.63 208.469 312.603 208.469 -6836.27 248.693 312.603 248.693 -7056.35 GPRESSURE: 490 -7025.36 235.21 287.605 252.431 -6642.7 202.039 297.121 199.885 -6827.67 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 1170.9670 877.6966 350.3858 0.0000 -39331.1992 3568.6682 0.0000 0.0000 0.0000 -33363.4816 0.0000 -33363.4816 -33363.4816 0.0000 -7083.4193 -6831.9117 104270.9078 -7083.4193 -6831.9117 LINE MINIMIZER BRACKET: DX 0.000318275 5.70884e-05 DU -5.08446 0.150519 DUDX -31731.9 -184.988 5514.74 PRESSURE: 491 -7352.57 210.235 311.858 210.235 -6831.31 250.738 311.858 250.738 -7051.24 GPRESSURE: 491 -7033.64 234.374 286.438 253.287 -6646.47 204.754 297.419 201.18 -6833.92 ENERGY: 491 1168.8350 876.6675 350.3922 0.0000 -39324.5716 3565.0444 0.0000 0.0000 0.0000 -33363.6325 0.0000 -33363.6325 -33363.6325 0.0000 -7078.3745 -6838.0093 104270.9078 -7078.3745 -6838.0093 LINE MINIMIZER BRACKET: DX 5.70884e-06 5.13796e-05 DU -0.000355665 0.150874 DUDX -184.988 384.358 5514.74 LINE MINIMIZER REDUCING GRADIENT FROM 99988.5 TO 99.9885 PRESSURE: 492 -7301.75 206.154 288.453 206.154 -6725.66 220.528 288.453 220.528 -6988.92 GPRESSURE: 492 -7032.46 211.581 265.97 229.466 -6573.5 200.316 275.128 192.084 -6810.61 ENERGY: 492 1162.8830 869.6987 350.1023 0.0000 -39371.1560 3586.9644 0.0000 0.0000 0.0000 -33401.5075 0.0000 -33401.5075 -33401.5075 0.0000 -7005.4434 -6805.5211 104270.9078 -7005.4434 -6805.5211 PRESSURE: 493 -7281.56 202.427 264.337 202.427 -6649.94 191.191 264.337 191.191 -6956.01 GPRESSURE: 493 -7028.88 188.849 244.915 205.868 -6499.42 196.22 252.317 183.113 -6786.82 ENERGY: 493 1167.8757 868.6836 349.8427 0.0000 -39418.2495 3610.9894 0.0000 0.0000 0.0000 -33420.8581 0.0000 -33420.8581 -33420.8581 0.0000 -6962.5057 -6771.7072 104270.9078 -6962.5057 -6771.7072 PRESSURE: 494 -7331.29 196.372 213.791 196.372 -6587.57 134.423 213.791 134.423 -6977.01 GPRESSURE: 494 -7012.54 143.867 200.393 159.338 -6346.93 188.219 204.091 164.799 -6736.82 ENERGY: 494 1210.4840 884.6101 349.4281 0.0000 -39513.8949 3665.7504 0.0000 0.0000 0.0000 -33403.6223 0.0000 -33403.6223 -33403.6223 0.0000 -6965.2926 -6698.7622 104270.9078 -6965.2926 -6698.7622 LINE MINIMIZER BRACKET: DX 0.000471443 0.000942887 DU -19.3506 17.2358 DUDX -60697.3 -21355.3 58142.5 PRESSURE: 495 -7283.14 200.607 251.01 200.607 -6621.41 175.694 251.01 175.694 -6950.33 GPRESSURE: 495 -7025.7 176.661 233.246 193.255 -6458.88 194.09 239.698 178.279 -6773.71 ENERGY: 495 1175.0764 870.6142 349.7166 0.0000 -39443.8136 3624.8381 0.0000 0.0000 0.0000 -33423.5683 0.0000 -33423.5683 -33423.5683 0.0000 -6951.6292 -6752.7636 104270.9078 -6951.6292 -6752.7636 LINE MINIMIZER BRACKET: DX 0.000254012 0.000688874 DU -2.71025 19.9461 DUDX -21355.3 -80.473 58142.5 LINE MINIMIZER REDUCING GRADIENT FROM 93271 TO 93.271 PRESSURE: 496 -7171.27 181.776 229.204 181.776 -6558.85 147.389 229.204 147.389 -6862.8 GPRESSURE: 496 -6997.44 176.826 228.345 186.869 -6434.17 169.917 231.277 159.133 -6755.31 ENERGY: 496 1169.0059 863.4611 349.2249 0.0000 -39486.2835 3644.3001 0.0000 0.0000 0.0000 -33460.2914 0.0000 -33460.2914 -33460.2914 0.0000 -6864.3081 -6728.9715 104270.9078 -6864.3081 -6728.9715 PRESSURE: 497 -7086.65 163.764 207.378 163.764 -6522.83 117.889 207.378 117.889 -6802.08 GPRESSURE: 497 -6967.04 177.353 223.761 180.384 -6406.82 145.287 222.888 139.4 -6737.3 ENERGY: 497 1171.8259 860.7000 348.7668 0.0000 -39529.1916 3665.6305 0.0000 0.0000 0.0000 -33482.2684 0.0000 -33482.2684 -33482.2684 0.0000 -6803.8552 -6703.7215 104270.9078 -6803.8552 -6703.7215 PRESSURE: 498 -6998.25 130.803 164.196 130.803 -6531.09 55.2088 164.196 55.2088 -6761.12 GPRESSURE: 498 -6899.36 179.52 215.346 166.977 -6344.24 94.452 205.995 97.9541 -6702.42 ENERGY: 498 1204.7255 868.2832 347.9651 0.0000 -39616.3916 3714.0997 0.0000 0.0000 0.0000 -33481.3182 0.0000 -33481.3182 -33481.3182 0.0000 -6763.4866 -6648.6758 104270.9078 -6763.4866 -6648.6758 LINE MINIMIZER BRACKET: DX 0.000472109 0.000944219 DU -21.977 0.950215 DUDX -62219.1 -30854.6 33257.7 PRESSURE: 499 -7030.51 147.24 186.378 147.24 -6513.45 88.1851 186.378 88.1851 -6768.93 GPRESSURE: 499 -6935.51 178.21 219.608 173.968 -6377.88 120.972 214.774 119.702 -6720.31 ENERGY: 499 1183.1578 862.1964 348.3585 0.0000 -39571.1898 3688.1136 0.0000 0.0000 0.0000 -33489.3636 0.0000 -33489.3636 -33489.3636 0.0000 -6770.9628 -6677.9009 104270.9078 -6770.9628 -6677.9009 LINE MINIMIZER BRACKET: DX 0.000457197 0.000487021 DU -7.09521 8.04543 DUDX -30854.6 -77.6493 33257.7 LINE MINIMIZER REDUCING GRADIENT FROM 106812 TO 106.812 PRESSURE: 500 -6999.63 135.078 175.116 135.078 -6486.91 84.1786 175.116 84.1786 -6712.55 GPRESSURE: 500 -6879.28 179.412 206.318 165.922 -6360.71 103.336 194.786 116.467 -6652.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 1177.6835 859.9548 347.7491 0.0000 -39622.1906 3708.8490 0.0000 0.0000 0.0000 -33527.9543 0.0000 -33527.9543 -33527.9543 0.0000 -6733.0310 -6630.8083 104270.9078 -6733.0310 -6630.8083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 501 -6999.65 124.715 163.904 124.715 -6490.09 80.0614 163.904 80.0614 -6686.85 GPRESSURE: 501 -6819.35 180.932 193.434 157.751 -6341.29 85.5511 174.937 112.931 -6582.81 ENERGY: 501 1181.1576 861.9143 347.2015 0.0000 -39673.7396 3731.6695 0.0000 0.0000 0.0000 -33551.7967 0.0000 -33551.7967 -33551.7967 0.0000 -6725.5318 -6581.1524 104270.9078 -6725.5318 -6581.1524 PRESSURE: 502 -7090.59 110.127 143.053 110.127 -6586.56 71.4257 143.053 71.4257 -6727.34 GPRESSURE: 502 -6687.54 184.829 168.87 141.012 -6295.43 49.4774 135.714 104.81 -6437.75 ENERGY: 502 1215.6833 878.4418 346.3065 0.0000 -39778.5135 3783.8021 0.0000 0.0000 0.0000 -33554.2798 0.0000 -33554.2798 -33554.2798 0.0000 -6801.4963 -6473.5720 104270.9078 -6801.4963 -6473.5720 PRESSURE: 503 -7624.6 105.65 113.398 105.65 -7142.3 47.8399 113.398 47.8399 -7172.47 GPRESSURE: 503 -6368.22 193.225 122.016 103.468 -6167.59 -27.9852 56.9953 80.353 -6117.96 ENERGY: 503 1404.8796 961.5292 345.3889 0.0000 -39994.7684 3916.3236 0.0000 0.0000 0.0000 -33366.6472 0.0000 -33366.6472 -33366.6472 0.0000 -7313.1202 -6217.9263 104270.9078 -7313.1202 -6217.9263 LINE MINIMIZER BRACKET: DX 0.000859438 0.00171888 DU -2.48316 187.633 DUDX -38196.1 32937.4 189095 PRESSURE: 504 -7033.9 115.804 152.314 115.804 -6527.28 75.5108 152.314 75.5108 -6693.53 GPRESSURE: 504 -6750.21 182.938 180.016 148.81 -6317.78 66.1847 153.711 108.764 -6505.44 ENERGY: 504 1195.1594 868.7587 346.6836 0.0000 -39730.0758 3758.7399 0.0000 0.0000 0.0000 -33560.7341 0.0000 -33560.7341 -33560.7341 0.0000 -6751.5699 -6524.4769 104270.9078 -6751.5699 -6524.4769 LINE MINIMIZER BRACKET: DX 0.000464374 0.000395064 DU -8.93746 6.4543 DUDX -38196.1 -180.421 32937.4 PRESSURE: 505 -7038.45 115.158 151.362 115.158 -6532.07 75.1035 151.362 75.1035 -6695.75 GPRESSURE: 505 -6744.12 183.121 178.893 148.04 -6315.65 64.5157 151.913 108.379 -6498.75 ENERGY: 505 1196.8511 869.5675 346.6432 0.0000 -39734.8998 3761.1610 0.0000 0.0000 0.0000 -33560.6770 0.0000 -33560.6770 -33560.6770 0.0000 -6755.4216 -6519.5074 104270.9078 -6755.4216 -6519.5074 LINE MINIMIZER BRACKET: DX 0.000464374 3.95064e-05 DU -8.93746 0.0570796 DUDX -38196.1 -180.421 3096.26 PRESSURE: 506 -7034.35 115.739 152.219 115.739 -6527.75 75.4719 152.219 75.4719 -6693.74 GPRESSURE: 506 -6749.61 182.957 179.904 148.734 -6317.56 66.0195 153.533 108.728 -6504.77 ENERGY: 506 1195.3250 868.8380 346.6796 0.0000 -39730.5581 3758.9812 0.0000 0.0000 0.0000 -33560.7344 0.0000 -33560.7344 -33560.7344 0.0000 -6751.9442 -6523.9817 104270.9078 -6751.9442 -6523.9817 LINE MINIMIZER BRACKET: DX 3.95064e-06 3.55558e-05 DU -0.000248643 0.0573282 DUDX -180.421 146.91 3096.26 LINE MINIMIZER REDUCING GRADIENT FROM 111806 TO 111.806 PRESSURE: 507 -6974.15 153.318 123.117 153.318 -6418.08 58.8414 123.117 58.8414 -6622.06 GPRESSURE: 507 -6674.51 184.042 128.897 149.498 -6213.54 43.1775 106.232 79.8574 -6380.96 ENERGY: 507 1188.3052 872.7952 345.7441 0.0000 -39831.6773 3806.1686 0.0000 0.0000 0.0000 -33618.6641 0.0000 -33618.6641 -33618.6641 0.0000 -6671.4294 -6423.0038 104270.9078 -6671.4294 -6423.0038 PRESSURE: 508 -7047.94 188.322 93.7824 188.322 -6448.1 47.8746 93.7824 47.8746 -6673.15 GPRESSURE: 508 -6586.7 184.08 77.9624 148.352 -6109.39 21.4111 59.9368 53.4208 -6242.22 ENERGY: 508 1220.8168 898.9896 345.0823 0.0000 -39934.9775 3862.7637 0.0000 0.0000 0.0000 -33607.3250 0.0000 -33607.3250 -33607.3250 0.0000 -6723.0638 -6312.7681 104270.9078 -6723.0638 -6312.7681 LINE MINIMIZER BRACKET: DX 0.000827164 0.000827164 DU -57.9298 11.3391 DUDX -111806 -28319.7 56000.4 PRESSURE: 509 -6984.16 165.389 113.233 165.389 -6412.68 54.5233 113.233 54.5233 -6625.68 GPRESSURE: 509 -6646.49 184.23 111.76 149.385 -6178.62 35.7522 90.5596 70.7276 -6335.96 ENERGY: 509 1194.8565 879.1142 345.4893 0.0000 -39866.2435 3824.1566 0.0000 0.0000 0.0000 -33622.6269 0.0000 -33622.6269 -33622.6269 0.0000 -6674.1739 -6387.0242 104270.9078 -6674.1739 -6387.0242 LINE MINIMIZER BRACKET: DX 0.000278683 0.000548481 DU -3.96279 15.3019 DUDX -28319.7 -92.0352 56000.4 LINE MINIMIZER REDUCING GRADIENT FROM 88689 TO 88.689 PRESSURE: 510 -6817.78 186.238 111.688 186.238 -6285.36 52.9907 111.688 52.9907 -6510.19 GPRESSURE: 510 -6608.54 205.831 108.644 169.979 -6122.68 57.7131 84.5762 79.0058 -6324.64 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 1183.6651 874.3185 345.2242 0.0000 -39900.7955 3842.0329 0.0000 0.0000 0.0000 -33655.5548 0.0000 -33655.5548 -33655.5548 0.0000 -6537.7771 -6351.9523 104270.9078 -6537.7771 -6351.9523 PRESSURE: 511 -6679.2 206.628 110.228 206.628 -6184.97 51.5752 110.228 51.5752 -6419.55 GPRESSURE: 511 -6568.91 226.949 105.725 189.801 -6065.66 79.5369 78.6156 87.4682 -6310.5 ENERGY: 511 1181.4477 873.7203 345.0016 0.0000 -39935.7465 3861.7148 0.0000 0.0000 0.0000 -33673.8622 0.0000 -33673.8622 -33673.8622 0.0000 -6427.9033 -6315.0221 104270.9078 -6427.9033 -6315.0221 PRESSURE: 512 -6484.87 246.429 107.647 246.429 -6064.15 49.5076 107.647 49.5076 -6312.04 GPRESSURE: 512 -6483.75 267.423 100.408 226.827 -5947.93 122.864 66.5675 104.838 -6273.07 ENERGY: 512 1203.5025 885.1884 344.6902 0.0000 -40006.8204 3906.6680 0.0000 0.0000 0.0000 -33666.7712 0.0000 -33666.7712 -33666.7712 0.0000 -6287.0209 -6234.9191 104270.9078 -6287.0209 -6234.9191 LINE MINIMIZER BRACKET: DX 0.000454193 0.000908386 DU -18.3073 7.09097 DUDX -56381.7 -24256.7 39891.3 PRESSURE: 513 -6592.68 221.8 109.205 221.8 -6126.74 50.6424 109.205 50.6424 -6367.37 GPRESSURE: 513 -6537.63 242.545 103.648 204.223 -6021.69 95.9687 74.1012 93.9709 -6297.83 ENERGY: 513 1185.6582 876.0685 344.8624 0.0000 -39962.4429 3877.8293 0.0000 0.0000 0.0000 -33678.0245 0.0000 -33678.0245 -33678.0245 0.0000 -6362.2644 -6285.7189 104270.9078 -6362.2644 -6285.7189 LINE MINIMIZER BRACKET: DX 0.000343614 0.000564772 DU -4.16237 11.2533 DUDX -24256.7 -5.96269 39891.3 LINE MINIMIZER REDUCING GRADIENT FROM 96994.6 TO 96.9946 PRESSURE: 514 -6537.27 230.528 93.3891 230.528 -6042.35 72.7038 93.3891 72.7038 -6280 GPRESSURE: 514 -6512.15 248.93 91.8517 211.938 -5984.86 120.947 60.9408 119.488 -6259.84 ENERGY: 514 1178.6331 872.0363 344.4069 0.0000 -40001.9790 3894.5653 0.0000 0.0000 0.0000 -33712.3374 0.0000 -33712.3374 -33712.3374 0.0000 -6286.5424 -6252.2833 104270.9078 -6286.5424 -6252.2833 PRESSURE: 515 -6510.2 239.945 77.4675 239.945 -5986.1 94.6284 77.4675 94.6284 -6219.22 GPRESSURE: 515 -6484.14 255.288 80.33 219.421 -5946.4 145.551 47.8271 144.734 -6220.02 ENERGY: 515 1178.6285 872.4922 344.0070 0.0000 -40041.9234 3913.1732 0.0000 0.0000 0.0000 -33733.6226 0.0000 -33733.6226 -33733.6226 0.0000 -6238.5089 -6216.8524 104270.9078 -6238.5089 -6216.8524 PRESSURE: 516 -6541.01 261.125 45.6736 261.125 -5957.62 138.424 45.6736 138.424 -6177.69 GPRESSURE: 516 -6420.37 267.62 58.2105 233.283 -5864.21 193.976 21.8406 194.699 -6134.89 ENERGY: 516 1199.9963 886.8490 343.3815 0.0000 -40123.0737 3956.1207 0.0000 0.0000 0.0000 -33736.7262 0.0000 -33736.7262 -33736.7262 0.0000 -6225.4385 -6139.8255 104270.9078 -6225.4385 -6139.8255 PRESSURE: 517 -6938.65 313.136 -15.9307 313.136 -6232.78 226.157 -15.9307 226.157 -6414.73 GPRESSURE: 517 -6256.58 287.493 18.0044 252.464 -5674.26 288.302 -29.0321 292.994 -5939.86 ENERGY: 517 1333.3219 968.8641 342.8630 0.0000 -40290.4077 4066.2982 0.0000 0.0000 0.0000 -33579.0605 0.0000 -33579.0605 -33579.0605 0.0000 -6528.7186 -5956.9024 104270.9078 -6528.7186 -5956.9024 LINE MINIMIZER BRACKET: DX 0.000841195 0.00168239 DU -3.10359 157.666 DUDX -35084.8 27964.6 161632 PRESSURE: 518 -6513.45 251.364 59.6514 251.364 -5956.43 119.066 59.6514 119.066 -6182.88 GPRESSURE: 518 -6449.85 262.262 67.7924 227.379 -5901.43 172.696 33.242 172.701 -6173.42 ENERGY: 518 1187.0018 878.3002 343.6285 0.0000 -40087.0193 3936.1948 0.0000 0.0000 0.0000 -33741.8939 0.0000 -33741.8939 -33741.8939 0.0000 -6217.5881 -6174.8987 104270.9078 -6217.5881 -6174.8987 LINE MINIMIZER BRACKET: DX 0.000469621 0.000371574 DU -8.27131 5.16772 DUDX -35084.8 -93.1461 27964.6 LINE MINIMIZER REDUCING GRADIENT FROM 95334.3 TO 95.3343 PRESSURE: 519 -6603.79 258.509 14.9435 258.509 -5990.4 135.75 14.9435 135.75 -6249.95 GPRESSURE: 519 -6430 246.079 38.7771 222.681 -5874.72 148.978 13.389 165.5 -6110.01 ENERGY: 519 1190.3909 884.5407 342.5282 0.0000 -40179.0901 3970.9056 0.0000 0.0000 0.0000 -33790.7247 0.0000 -33790.7247 -33790.7247 0.0000 -6281.3830 -6138.2425 104270.9078 -6281.3830 -6138.2425 PRESSURE: 520 -6815.05 267.826 -28.3329 267.826 -6137.02 152.153 -28.3329 152.153 -6431.01 GPRESSURE: 520 -6407.49 228.309 8.1628 216.002 -5839.06 127.441 -8.05401 160.53 -6041.37 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 1230.4853 909.7158 341.7322 0.0000 -40272.6740 4013.1451 0.0000 0.0000 0.0000 -33777.5955 0.0000 -33777.5955 -33777.5955 0.0000 -6461.0267 -6095.9726 104270.9078 -6461.0267 -6095.9726 LINE MINIMIZER BRACKET: DX 0.000834367 0.000834367 DU -48.8308 13.1292 DUDX -95334.3 -21577.2 53377.4 PRESSURE: 521 -6652.48 260.959 2.24438 260.959 -6021.29 140.507 2.24438 140.507 -6290.61 GPRESSURE: 521 -6423.82 241.146 30.0784 220.993 -5865.4 142.515 7.34048 163.826 -6090.74 ENERGY: 521 1198.1843 889.8712 342.2674 0.0000 -40205.9945 3982.3285 0.0000 0.0000 0.0000 -33793.3432 0.0000 -33793.3432 -33793.3432 0.0000 -6321.4610 -6126.6518 104270.9078 -6321.4610 -6126.6518 LINE MINIMIZER BRACKET: DX 0.000241249 0.000593118 DU -2.6185 15.7477 DUDX -21577.2 -69.1416 53377.4 LINE MINIMIZER REDUCING GRADIENT FROM 81270.1 TO 81.2701 PRESSURE: 522 -6587.36 272.89 1.46496 272.89 -5992.89 155.309 1.46496 155.309 -6283.09 GPRESSURE: 522 -6403.69 250.417 30.8421 229.841 -5849.42 156.809 2.51452 182.407 -6104.45 ENERGY: 522 1195.9539 885.5618 341.8732 0.0000 -40240.5349 3994.1444 0.0000 0.0000 0.0000 -33823.0016 0.0000 -33823.0016 -33823.0016 0.0000 -6287.7832 -6119.1890 104270.9078 -6287.7832 -6119.1890 PRESSURE: 523 -6545.79 284.876 0.253261 284.876 -5989.1 170.053 0.253261 170.053 -6300.51 GPRESSURE: 523 -6381.5 259.322 31.2069 238.476 -5831.43 171.31 -2.55989 201.4 -6116.27 ENERGY: 523 1201.2454 884.7840 341.5090 0.0000 -40275.3506 4007.5456 0.0000 0.0000 0.0000 -33840.2666 0.0000 -33840.2666 -33840.2666 0.0000 -6278.4685 -6109.7328 104270.9078 -6278.4685 -6109.7328 PRESSURE: 524 -6533.29 309.333 -3.56569 309.333 -6054.88 199.325 -3.56569 199.325 -6409.93 GPRESSURE: 524 -6330.75 275.782 30.6227 254.98 -5788.86 200.84 -13.4213 240.451 -6134.04 ENERGY: 524 1234.5369 893.8196 340.8797 0.0000 -40345.8189 4039.2136 0.0000 0.0000 0.0000 -33837.3692 0.0000 -33837.3692 -33837.3692 0.0000 -6332.7020 -6084.5511 104270.9078 -6332.7020 -6084.5511 LINE MINIMIZER BRACKET: DX 0.000440855 0.000881709 DU -17.2649 2.89732 DUDX -53210.1 -25072.4 31800.8 PRESSURE: 525 -6528.66 295.598 -1.23627 295.598 -6006.1 182.993 -1.23627 182.993 -6336.66 GPRESSURE: 525 -6360.13 266.858 31.136 245.927 -5813.69 184.244 -7.28147 218.464 -6125.13 ENERGY: 525 1212.2091 887.0377 341.2138 0.0000 -40306.3609 4020.7350 0.0000 0.0000 0.0000 -33845.1653 0.0000 -33845.1653 -33845.1653 0.0000 -6290.4716 -6099.6476 104270.9078 -6290.4716 -6099.6476 LINE MINIMIZER BRACKET: DX 0.000389771 0.000491939 DU -4.89871 7.79603 DUDX -25072.4 -57.4796 31800.8 LINE MINIMIZER REDUCING GRADIENT FROM 88506.5 TO 88.5065 PRESSURE: 526 -6463.44 288.418 -10.8516 288.418 -5935.08 213.707 -10.8516 213.707 -6269.93 GPRESSURE: 526 -6358.18 259.576 14.9357 244.089 -5806.74 214.374 -20.0857 257.094 -6136.85 ENERGY: 526 1204.9234 881.5585 340.7260 0.0000 -40334.2367 4031.3576 0.0000 0.0000 0.0000 -33875.6711 0.0000 -33875.6711 -33875.6711 0.0000 -6222.8200 -6100.5909 104270.9078 -6222.8200 -6100.5909 PRESSURE: 527 -6423.83 282.313 -20.4196 282.313 -5888.35 244.135 -20.4196 244.135 -6229.86 GPRESSURE: 527 -6353.74 252.063 -1.42181 241.841 -5796.7 244.1 -33.2612 295.386 -6146.43 ENERGY: 527 1203.8693 880.0975 340.2791 0.0000 -40362.4198 4043.7252 0.0000 0.0000 0.0000 -33894.4486 0.0000 -33894.4486 -33894.4486 0.0000 -6180.6816 -6098.9586 104270.9078 -6180.6816 -6098.9586 PRESSURE: 528 -6420.75 273.448 -39.1287 273.448 -5867.69 304.081 -39.1287 304.081 -6229.81 GPRESSURE: 528 -6337.12 236.21 -34.5336 236.083 -5766.97 302.076 -60.4581 370.751 -6159.16 ENERGY: 528 1220.6142 889.1963 339.5162 0.0000 -40419.6895 4073.7513 0.0000 0.0000 0.0000 -33896.6115 0.0000 -33896.6115 -33896.6115 0.0000 -6172.7498 -6087.7490 104270.9078 -6172.7498 -6087.7490 PRESSURE: 529 -6714.58 268.709 -73.6768 268.709 -6116.27 421.854 -73.6768 421.854 -6550.87 GPRESSURE: 529 -6269.72 199.576 -102.898 218.515 -5664.31 412.189 -117.521 516.361 -6158.08 ENERGY: 529 1333.4892 954.8331 338.5530 0.0000 -40537.8409 4155.8687 0.0000 0.0000 0.0000 -33755.0968 0.0000 -33755.0968 -33755.0968 0.0000 -6460.5740 -6030.7029 104270.9078 -6460.5740 -6030.7029 LINE MINIMIZER BRACKET: DX 0.000822073 0.00164415 DU -2.16284 141.515 DUDX -31388.7 26317.2 147566 PRESSURE: 530 -6409.62 276.951 -30.6841 276.951 -5865.04 276.953 -30.6841 276.953 -6216.54 GPRESSURE: 530 -6345.99 243.594 -19.3869 238.945 -5782.11 275.955 -47.9395 336.682 -6154.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 1209.8588 883.0784 339.8408 0.0000 -40393.5044 4059.2208 0.0000 0.0000 0.0000 -33901.5055 0.0000 -33901.5055 -33901.5055 0.0000 -6163.7367 -6094.1651 104270.9078 -6163.7367 -6094.1651 LINE MINIMIZER BRACKET: DX 0.000448393 0.000373679 DU -7.05689 4.89406 DUDX -31388.7 -52.4249 26317.2 LINE MINIMIZER REDUCING GRADIENT FROM 86699.8 TO 86.6998 PRESSURE: 531 -6419.86 231.85 -64.9089 231.85 -5849.27 289.03 -64.9089 289.03 -6220.37 GPRESSURE: 531 -6348.17 196.928 -72.1858 221.481 -5805.27 272.529 -68.8459 340.733 -6137.88 ENERGY: 531 1202.7454 888.6240 338.3740 0.0000 -40455.9635 4084.1054 0.0000 0.0000 0.0000 -33942.1148 0.0000 -33942.1148 -33942.1148 0.0000 -6163.1652 -6097.1064 104270.9078 -6163.1652 -6097.1064 PRESSURE: 532 -6537.37 190.425 -96.6385 190.425 -5940.31 299.564 -96.6385 299.564 -6331.36 GPRESSURE: 532 -6344.36 149.187 -126.214 202.14 -5823.92 269.705 -91.6412 345.083 -6112.27 ENERGY: 532 1234.4183 910.2947 337.0816 0.0000 -40519.6819 4115.8371 0.0000 0.0000 0.0000 -33922.0502 0.0000 -33922.0502 -33922.0502 0.0000 -6269.6796 -6093.5156 104270.9078 -6269.6796 -6093.5156 LINE MINIMIZER BRACKET: DX 0.000816784 0.000816784 DU -40.6092 20.0646 DUDX -86699.8 -12685 62009.8 PRESSURE: 533 -6432.29 224.541 -70.5134 224.541 -5857.23 290.901 -70.5134 290.901 -6231.65 GPRESSURE: 533 -6347.93 188.88 -81.3057 218.324 -5808.79 271.996 -72.607 341.439 -6134.13 ENERGY: 533 1205.3918 891.1714 338.1413 0.0000 -40466.7176 4089.0187 0.0000 0.0000 0.0000 -33942.9944 0.0000 -33942.9944 -33942.9944 0.0000 -6173.7242 -6096.9477 104270.9078 -6173.7242 -6096.9477 LINE MINIMIZER BRACKET: DX 0.000139072 0.000677712 DU -0.879644 20.9442 DUDX -12685 -38.0214 62009.8 LINE MINIMIZER REDUCING GRADIENT FROM 60331 TO 60.331 PRESSURE: 534 -6414.97 229.718 -67.8042 229.718 -5870.46 288.435 -67.8042 288.435 -6246.92 GPRESSURE: 534 -6325.24 195.527 -84.2475 229.976 -5815.68 275.108 -77.9409 339.749 -6130.4 ENERGY: 534 1205.6475 890.4585 337.5319 0.0000 -40496.3504 4095.5739 0.0000 0.0000 0.0000 -33967.1386 0.0000 -33967.1386 -33967.1386 0.0000 -6177.4477 -6090.4404 104270.9078 -6177.4477 -6090.4404 PRESSURE: 535 -6415.92 235.149 -64.6842 235.149 -5902.6 285.938 -64.6842 285.938 -6281.22 GPRESSURE: 535 -6301.32 202.252 -87.1254 241.471 -5821.74 278.075 -83.0183 337.911 -6125.1 ENERGY: 535 1211.6926 892.1969 336.9461 0.0000 -40526.2239 4103.2105 0.0000 0.0000 0.0000 -33982.1778 0.0000 -33982.1778 -33982.1778 0.0000 -6199.9126 -6082.7186 104270.9078 -6199.9126 -6082.7186 PRESSURE: 536 -6471.91 246.601 -57.1962 246.601 -6023.22 281.049 -57.1962 281.049 -6406.34 GPRESSURE: 536 -6249.13 215.731 -92.7467 263.835 -5830.77 283.507 -92.4487 333.749 -6109.1 ENERGY: 536 1241.2330 902.9935 335.8494 0.0000 -40586.5956 4121.7784 0.0000 0.0000 0.0000 -33984.7413 0.0000 -33984.7413 -33984.7413 0.0000 -6300.4889 -6063.0012 104270.9078 -6300.4889 -6063.0012 PRESSURE: 537 -6799.23 271.255 -36.5438 271.255 -6489.52 273.859 -36.5438 273.859 -6883.91 GPRESSURE: 537 -6126.87 242.124 -103.327 305.664 -5834.8 292.784 -108.283 323.942 -6055.57 ENERGY: 537 1371.6774 953.6000 333.9808 0.0000 -40710.0645 4172.6105 0.0000 0.0000 0.0000 -33878.1957 0.0000 -33878.1957 -33878.1957 0.0000 -6724.2218 -6005.7476 104270.9078 -6724.2218 -6005.7476 LINE MINIMIZER BRACKET: DX 0.0009515 0.001903 DU -2.56357 106.546 DUDX -21982.7 16624.2 95976.8 PRESSURE: 538 -6438.98 241.543 -60.6177 241.543 -5962.09 283.122 -60.6177 283.122 -6343.2 GPRESSURE: 538 -6272.29 209.893 -90.3379 254.278 -5827.37 281.26 -88.4974 335.628 -6116.82 ENERGY: 538 1225.6589 897.1550 336.3087 0.0000 -40560.5082 4113.2456 0.0000 0.0000 0.0000 -33988.1401 0.0000 -33988.1401 -33988.1401 0.0000 -6248.0898 -6072.1586 104270.9078 -6248.0898 -6072.1586 LINE MINIMIZER BRACKET: DX 0.0005421 0.0004094 DU -5.96231 3.39875 DUDX -21982.7 -40.6706 16624.2 LINE MINIMIZER REDUCING GRADIENT FROM 92564.8 TO 92.5648 PRESSURE: 539 -6467.14 254.895 -59.4832 254.895 -5975.54 294.874 -59.4832 294.874 -6323.37 GPRESSURE: 539 -6266.96 227.841 -104.938 268.203 -5804.99 296.958 -108.754 339.008 -6114.67 ENERGY: 539 1224.6627 898.0931 335.7029 0.0000 -40624.7836 4129.8250 0.0000 0.0000 0.0000 -34036.4998 0.0000 -34036.4998 -34036.4998 0.0000 -6255.3525 -6062.2075 104270.9078 -6255.3525 -6062.2075 PRESSURE: 540 -6602.06 267.211 -58.0013 267.211 -6091.23 306.916 -58.0013 306.916 -6415.04 GPRESSURE: 540 -6246.92 243.449 -121.422 278.296 -5766.71 311.149 -128.985 340.555 -6106.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 1247.7788 913.1596 335.2496 0.0000 -40690.2918 4153.3871 0.0000 0.0000 0.0000 -34040.7167 0.0000 -34040.7167 -34040.7167 0.0000 -6369.4426 -6040.1838 104270.9078 -6369.4426 -6040.1838 PRESSURE: 541 -7188.47 285.638 -52.914 285.638 -6625.61 336.274 -52.914 336.274 -6933.72 GPRESSURE: 541 -6160.31 267.2 -160.911 286.753 -5636.81 334.332 -169.888 337.857 -6070.38 ENERGY: 541 1370.6996 985.8542 334.8660 0.0000 -40824.8606 4222.4496 0.0000 0.0000 0.0000 -33910.9913 0.0000 -33910.9913 -33910.9913 0.0000 -6915.9304 -5955.8323 104270.9078 -6915.9304 -5955.8323 LINE MINIMIZER BRACKET: DX 0.000758749 0.0015175 DU -4.21693 129.725 DUDX -34836 24007.7 149034 PRESSURE: 542 -6534.45 262.369 -58.687 262.369 -6031.96 301.89 -58.687 301.89 -6364.39 GPRESSURE: 542 -6256.85 237.386 -114.512 274.647 -5784.22 305.55 -120.795 340.125 -6110.82 ENERGY: 542 1235.4434 905.3337 335.4141 0.0000 -40663.5486 4142.9670 0.0000 0.0000 0.0000 -34044.3903 0.0000 -34044.3903 -34044.3903 0.0000 -6310.2678 -6050.6323 104270.9078 -6310.2678 -6050.6323 LINE MINIMIZER BRACKET: DX 0.00045069 0.000308059 DU -7.89053 3.6736 DUDX -34836 -82.6436 24007.7 LINE MINIMIZER REDUCING GRADIENT FROM 77763 TO 77.763 PRESSURE: 543 -6363.55 223.01 -74.5313 223.01 -5872.38 278.339 -74.5313 278.339 -6206.11 GPRESSURE: 543 -6270.22 213.202 -131.744 250.178 -5777.92 264.672 -109.151 288.96 -6098.92 ENERGY: 543 1217.8045 904.5868 335.2446 0.0000 -40699.7136 4159.4387 0.0000 0.0000 0.0000 -34082.6389 0.0000 -34082.6389 -34082.6389 0.0000 -6147.3485 -6049.0206 104270.9078 -6147.3485 -6049.0206 PRESSURE: 544 -6296.19 183.732 -90.4589 183.732 -5804.51 253.683 -90.4589 253.683 -6151.76 GPRESSURE: 544 -6278.68 190.689 -147.908 226.935 -5762.86 223.631 -96.2658 237.617 -6081.95 ENERGY: 544 1234.2524 916.5769 335.2357 0.0000 -40736.9315 4181.7574 0.0000 0.0000 0.0000 -34069.1090 0.0000 -34069.1090 -34069.1090 0.0000 -6084.1550 -6041.1629 104270.9078 -6084.1550 -6041.1629 LINE MINIMIZER BRACKET: DX 0.000825204 0.000825204 DU -38.2486 13.5299 DUDX -77763 -14976.1 47807.1 PRESSURE: 545 -6338.11 213.626 -78.3508 213.626 -5847.88 272.52 -78.3508 272.52 -6183.66 GPRESSURE: 545 -6272.72 207.672 -135.705 244.517 -5775.14 254.883 -106.19 276.71 -6095.31 ENERGY: 545 1218.6408 906.2906 335.2276 0.0000 -40708.5004 4164.2282 0.0000 0.0000 0.0000 -34084.1133 0.0000 -34084.1133 -34084.1133 0.0000 -6123.2160 -6047.7243 104270.9078 -6123.2160 -6047.7243 LINE MINIMIZER BRACKET: DX 0.000196965 0.000628239 DU -1.47435 15.0042 DUDX -14976.1 -12.3203 47807.1 LINE MINIMIZER REDUCING GRADIENT FROM 65617.7 TO 65.6177 PRESSURE: 546 -6249.78 222.843 -77.1378 222.843 -5782.7 259.249 -77.1378 259.249 -6121.37 GPRESSURE: 546 -6258.03 212.284 -133.528 248.274 -5771.48 251.209 -98.8823 268.349 -6069.27 ENERGY: 546 1211.6850 902.1861 335.0546 0.0000 -40726.1643 4168.6327 0.0000 0.0000 0.0000 -34108.6059 0.0000 -34108.6059 -34108.6059 0.0000 -6051.2839 -6032.9262 104270.9078 -6051.2839 -6032.9262 PRESSURE: 547 -6181.39 232.325 -76.0322 232.325 -5736.97 245.79 -76.0322 245.79 -6080.05 GPRESSURE: 547 -6241.42 217.053 -131.425 252.143 -5766.15 247.453 -91.5249 259.752 -6041.63 ENERGY: 547 1209.4518 900.6195 334.9173 0.0000 -40744.0566 4174.1758 0.0000 0.0000 0.0000 -34124.8922 0.0000 -34124.8922 -34124.8922 0.0000 -5999.4689 -6016.3994 104270.9078 -5999.4689 -6016.3994 PRESSURE: 548 -6104.19 251.927 -73.8853 251.927 -5703.3 218.536 -73.8853 218.536 -6060.16 GPRESSURE: 548 -6202.19 226.915 -127.354 260.081 -5750 239.694 -76.6349 241.863 -5981.27 ENERGY: 548 1219.1864 905.1041 334.7528 0.0000 -40780.4909 4188.7366 0.0000 0.0000 0.0000 -34132.7110 0.0000 -34132.7110 -34132.7110 0.0000 -5955.8838 -5977.8206 104270.9078 -5955.8838 -5977.8206 PRESSURE: 549 -6187.65 292.5 -68.101 292.5 -5864.4 163.813 -68.101 163.813 -6271.07 GPRESSURE: 549 -6098.54 247.076 -119.153 275.784 -5693.63 222.777 -45.9564 202.946 -5838.24 ENERGY: 549 1296.8814 944.4925 334.8757 0.0000 -40855.9528 4232.3162 0.0000 0.0000 0.0000 -34047.3869 0.0000 -34047.3869 -34047.3869 0.0000 -6107.7090 -5876.8033 104270.9078 -6107.7090 -5876.8033 LINE MINIMIZER BRACKET: DX 0.00087177 0.00174354 DU -7.81886 85.3241 DUDX -27919.2 10066.2 88541.6 PRESSURE: 550 -6116.81 246.663 -74.4732 246.663 -5704.72 225.768 -74.4732 225.768 -6057.24 GPRESSURE: 550 -6213.28 224.262 -128.429 257.955 -5754.98 241.779 -80.6039 246.684 -5997.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 1214.7625 902.9307 334.7818 0.0000 -40770.7638 4184.4306 0.0000 0.0000 0.0000 -34133.8582 0.0000 -34133.8582 -34133.8582 0.0000 -5959.5896 -5988.7089 104270.9078 -5959.5896 -5988.7089 LINE MINIMIZER BRACKET: DX 0.000641264 0.000230506 DU -8.96599 1.14713 DUDX -27919.2 -28.4813 10066.2 LINE MINIMIZER REDUCING GRADIENT FROM 89066.2 TO 89.0662 PRESSURE: 551 -6326.21 283.56 -71.024 283.56 -5823.09 226.809 -71.024 226.809 -6155.26 GPRESSURE: 551 -6244.56 247.037 -137.342 284.311 -5744.77 263.365 -84.3742 249.437 -6005.4 ENERGY: 551 1221.8792 903.5477 334.8275 0.0000 -40835.0707 4198.0858 0.0000 0.0000 0.0000 -34176.7304 0.0000 -34176.7304 -34176.7304 0.0000 -6101.5159 -5998.2461 104270.9078 -6101.5159 -5998.2461 PRESSURE: 552 -6643.61 319.521 -68.7535 319.521 -6040.87 227.861 -68.7535 227.861 -6363.7 GPRESSURE: 552 -6264.6 267.559 -147.732 307.217 -5718.37 284.732 -89.5221 250.938 -6002.01 ENERGY: 552 1256.9803 915.8410 335.0234 0.0000 -40900.6489 4218.4247 0.0000 0.0000 0.0000 -34174.3796 0.0000 -34174.3796 -34174.3796 0.0000 -6349.3917 -5994.9934 104270.9078 -6349.3917 -5994.9934 LINE MINIMIZER BRACKET: DX 0.000731199 0.000731199 DU -42.8723 2.3509 DUDX -89066.2 -27985.7 34752.4 PRESSURE: 553 -6455.22 299.87 -69.8868 299.87 -5908.59 227.287 -69.8868 227.287 -6235.1 GPRESSURE: 553 -6255.02 256.552 -141.812 295.049 -5735.04 273.017 -86.4974 250.297 -6005.31 ENERGY: 553 1234.1122 907.6083 334.8969 0.0000 -40864.3280 4206.3611 0.0000 0.0000 0.0000 -34181.3496 0.0000 -34181.3496 -34181.3496 0.0000 -6199.6387 -5998.4537 104270.9078 -6199.6387 -5998.4537 LINE MINIMIZER BRACKET: DX 0.000327926 0.000403273 DU -4.61913 6.97002 DUDX -27985.7 -114.637 34752.4 PRESSURE: 554 -6472.58 301.854 -69.7475 301.854 -5920.46 227.339 -69.7475 227.339 -6246.45 GPRESSURE: 554 -6256.13 257.684 -142.369 296.315 -5733.6 274.191 -86.765 250.377 -6005.14 ENERGY: 554 1236.0082 908.2705 334.9075 0.0000 -40867.9415 4207.4730 0.0000 0.0000 0.0000 -34181.2824 0.0000 -34181.2824 -34181.2824 0.0000 -6213.1643 -5998.2876 104270.9078 -6213.1643 -5998.2876 LINE MINIMIZER BRACKET: DX 0.000327926 4.03273e-05 DU -4.61913 0.0671747 DUDX -27985.7 -114.637 3340.37 PRESSURE: 555 -6456.94 300.067 -69.8766 300.067 -5909.76 227.288 -69.8766 227.288 -6236.22 GPRESSURE: 555 -6255.13 256.664 -141.871 295.176 -5734.89 273.129 -86.5275 250.301 -6005.29 ENERGY: 555 1234.2979 907.6729 334.8979 0.0000 -40864.6891 4206.4714 0.0000 0.0000 0.0000 -34181.3491 0.0000 -34181.3491 -34181.3491 0.0000 -6200.9765 -5998.4387 104270.9078 -6200.9765 -5998.4387 LINE MINIMIZER BRACKET: DX 0.000327926 4.03273e-06 DU -4.61913 0.000516508 DUDX -27985.7 -114.637 230.56 PRESSURE: 556 -6455.63 299.914 -69.8834 299.914 -5908.87 227.287 -69.8834 227.287 -6235.37 GPRESSURE: 556 -6255.04 256.576 -141.824 295.077 -5735.01 273.043 -86.5032 250.298 -6005.3 ENERGY: 556 1234.1559 907.6236 334.8971 0.0000 -40864.4137 4206.3871 0.0000 0.0000 0.0000 -34181.3500 0.0000 -34181.3500 -34181.3500 0.0000 -6199.9563 -5998.4522 104270.9078 -6199.9563 -5998.4522 LINE MINIMIZER BRACKET: DX 9.5235e-07 3.08038e-06 DU -0.000426706 0.000943214 DUDX -114.637 -33.1259 230.56 LINE MINIMIZER REDUCING GRADIENT FROM 68587.2 TO 68.5872 PRESSURE: 557 -6470.78 282.757 -68.6468 282.757 -5910.43 225.838 -68.6468 225.838 -6230.75 GPRESSURE: 557 -6281.34 253.102 -141.226 299.86 -5749.02 258.786 -75.8684 226.61 -6044.5 ENERGY: 557 1231.7804 903.8830 334.9169 0.0000 -40886.7612 4211.7132 0.0000 0.0000 0.0000 -34204.4678 0.0000 -34204.4678 -34204.4678 0.0000 -6203.9861 -6024.9530 104270.9078 -6203.9861 -6024.9530 PRESSURE: 558 -6507.73 265.807 -67.8224 265.807 -5934.23 224.201 -67.8224 224.201 -6248.4 GPRESSURE: 558 -6305.59 249.522 -140.765 304.366 -5760.97 244.993 -65.3232 202.878 -6082.44 ENERGY: 558 1236.0651 902.8204 334.9635 0.0000 -40909.3825 4218.2688 0.0000 0.0000 0.0000 -34217.2648 0.0000 -34217.2648 -34217.2648 0.0000 -6230.1185 -6049.6664 104270.9078 -6230.1185 -6049.6664 PRESSURE: 559 -6647.05 232.368 -67.0795 232.368 -6047.44 220.391 -67.0795 220.391 -6350.32 GPRESSURE: 559 -6347.57 241.931 -140.086 312.431 -5778.19 218.691 -44.4137 155.167 -6154.26 ENERGY: 559 1264.1964 908.8677 335.1445 0.0000 -40955.4399 4235.1809 0.0000 0.0000 0.0000 -34212.0504 0.0000 -34212.0504 -34212.0504 0.0000 -6348.2688 -6093.3390 104270.9078 -6348.2688 -6093.3390 LINE MINIMIZER BRACKET: DX 0.000412777 0.000825555 DU -12.797 5.21437 DUDX -43495.1 -18554.8 31173.9 PRESSURE: 560 -6549.52 253.3 -67.4398 253.3 -5966.3 222.879 -67.4398 222.879 -6276.05 GPRESSURE: 560 -6322.32 246.792 -140.499 307.559 -5768.47 235.006 -57.5163 185.14 -6109.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 1243.5319 903.7924 335.0169 0.0000 -40926.4383 4223.9764 0.0000 0.0000 0.0000 -34220.1207 0.0000 -34220.1207 -34220.1207 0.0000 -6263.9588 -6066.8948 104270.9078 -6263.9588 -6066.8948 LINE MINIMIZER BRACKET: DX 0.000307949 0.000517606 DU -2.85594 8.0703 DUDX -18554.8 -2.3222 31173.9 LINE MINIMIZER REDUCING GRADIENT FROM 67308.3 TO 67.3083 PRESSURE: 561 -6436.59 247.901 -72.5931 247.901 -5887.62 209.097 -72.5931 209.097 -6196.98 GPRESSURE: 561 -6302.01 240.908 -143.282 308.478 -5763.23 222.105 -55.7423 173.027 -6080.86 ENERGY: 561 1233.3835 898.7817 334.6744 0.0000 -40937.6137 4227.7921 0.0000 0.0000 0.0000 -34242.9820 0.0000 -34242.9820 -34242.9820 0.0000 -6173.7290 -6048.7014 104270.9078 -6173.7290 -6048.7014 PRESSURE: 562 -6344.92 242.987 -78.9164 242.987 -5828.55 195.464 -78.9164 195.464 -6140.17 GPRESSURE: 562 -6279.95 234.712 -146.451 308.895 -5755.85 209.35 -54.3426 160.772 -6050.98 ENERGY: 562 1228.2262 896.5666 334.3788 0.0000 -40949.0337 4232.7808 0.0000 0.0000 0.0000 -34257.0812 0.0000 -34257.0812 -34257.0812 0.0000 -6104.5427 -6028.9282 104270.9078 -6104.5427 -6028.9282 PRESSURE: 563 -6225.29 234.701 -94.7299 234.701 -5768.81 168.278 -94.7299 168.278 -6093.38 GPRESSURE: 563 -6230.39 221.53 -153.953 308.382 -5734.38 184.143 -52.6472 135.688 -5988.51 ENERGY: 563 1232.9935 900.5385 333.9331 0.0000 -40972.6334 4246.3808 0.0000 0.0000 0.0000 -34258.7875 0.0000 -34258.7875 -34258.7875 0.0000 -6029.1603 -5984.4274 104270.9078 -6029.1603 -5984.4274 PRESSURE: 564 -6238.56 222.35 -136.035 222.35 -5878.9 111.807 -136.035 111.807 -6266.19 GPRESSURE: 564 -6106.18 190.76 -172.677 300.742 -5660.46 134.353 -52.7527 82.452 -5849.66 ENERGY: 564 1305.1931 942.0526 333.6425 0.0000 -41022.7580 4288.9824 0.0000 0.0000 0.0000 -34152.8873 0.0000 -34152.8873 -34152.8873 0.0000 -6127.8840 -5872.0963 104270.9078 -6127.8840 -5872.0963 LINE MINIMIZER BRACKET: DX 0.000809269 0.00161854 DU -1.70636 105.9 DUDX -24005.7 19949.6 112085 PRESSURE: 565 -6268.88 238.211 -87.0897 238.211 -5786.26 180.571 -87.0897 180.571 -6103.5 GPRESSURE: 565 -6253.72 227.631 -150.376 308.847 -5745.28 195.483 -53.2382 147.12 -6017.23 ENERGY: 565 1228.3299 897.3543 334.1103 0.0000 -40961.8383 4239.6228 0.0000 0.0000 0.0000 -34262.4210 0.0000 -34262.4210 -34262.4210 0.0000 -6052.8801 -6005.4118 104270.9078 -6052.8801 -6005.4118 LINE MINIMIZER BRACKET: DX 0.000443313 0.000365956 DU -5.33983 3.63347 DUDX -24005.7 -44.4272 19949.6 LINE MINIMIZER REDUCING GRADIENT FROM 69129.5 TO 69.1295 PRESSURE: 566 -6243.93 236.902 -88.563 236.902 -5726.81 127.862 -88.563 127.862 -6035.23 GPRESSURE: 566 -6249.13 203.07 -164.227 289.537 -5715.18 186.739 -68.1878 143.449 -5931.62 ENERGY: 566 1220.3353 896.2608 333.4594 0.0000 -40995.8062 4248.3962 0.0000 0.0000 0.0000 -34297.3545 0.0000 -34297.3545 -34297.3545 0.0000 -6001.9885 -5965.3092 104270.9078 -6001.9885 -5965.3092 PRESSURE: 567 -6306.33 235.542 -90.8255 235.542 -5750.91 68.2563 -90.8255 68.2563 -6057.99 GPRESSURE: 567 -6238.98 178.164 -177.65 269.382 -5677.3 175.493 -83.1417 137.713 -5842.45 ENERGY: 567 1235.4635 906.7839 333.0582 0.0000 -41030.7980 4262.1444 0.0000 0.0000 0.0000 -34293.3480 0.0000 -34293.3480 -34293.3480 0.0000 -6038.4101 -5919.5775 104270.9078 -6038.4101 -5919.5775 LINE MINIMIZER BRACKET: DX 0.00078346 0.00078346 DU -34.9335 4.00656 DUDX -69129.5 -19909.1 30338.7 PRESSURE: 568 -6258.33 236.415 -89.401 236.415 -5726.36 104.989 -89.401 104.989 -6033.33 GPRESSURE: 568 -6245.8 193.216 -169.632 281.636 -5701.02 182.568 -74.1527 141.422 -5896.56 ENERGY: 568 1223.5473 899.0582 333.2699 0.0000 -41009.5960 4253.2568 0.0000 0.0000 0.0000 -34300.4637 0.0000 -34300.4637 -34300.4637 0.0000 -6006.0055 -5947.7914 104270.9078 -6006.0055 -5947.7914 LINE MINIMIZER BRACKET: DX 0.000311672 0.000471787 DU -3.10919 7.11575 DUDX -19909.1 -75.2737 30338.7 PRESSURE: 569 -6261.71 236.336 -89.5313 236.336 -5727.47 101.435 -89.5313 101.435 -6034.31 GPRESSURE: 569 -6245.21 191.718 -170.438 280.426 -5698.78 181.907 -75.0485 141.091 -5891.22 ENERGY: 569 1224.3546 899.6417 333.2447 0.0000 -41011.7001 4254.0620 0.0000 0.0000 0.0000 -34300.3971 0.0000 -34300.3971 -34300.3971 0.0000 -6007.8283 -5945.0718 104270.9078 -6007.8283 -5945.0718 LINE MINIMIZER BRACKET: DX 0.000311672 4.71787e-05 DU -3.10919 0.0666753 DUDX -19909.1 -75.2737 2943.47 PRESSURE: 570 -6258.66 236.406 -89.4106 236.406 -5726.47 104.634 -89.4106 104.634 -6033.42 GPRESSURE: 570 -6245.75 193.065 -169.709 281.514 -5700.8 182.502 -74.2388 141.389 -5896.03 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 1223.6242 899.1147 333.2674 0.0000 -41009.8078 4253.3365 0.0000 0.0000 0.0000 -34300.4651 0.0000 -34300.4651 -34300.4651 0.0000 -6006.1811 -5947.5281 104270.9078 -6006.1811 -5947.5281 LINE MINIMIZER BRACKET: DX 4.71787e-06 4.24609e-05 DU -0.0013506 0.0680259 DUDX -75.2737 226.402 2943.47 PRESSURE: 571 -6258.58 236.407 -89.4089 236.407 -5726.44 104.713 -89.4089 104.713 -6033.4 GPRESSURE: 571 -6245.76 193.098 -169.692 281.54 -5700.85 182.518 -74.2204 141.397 -5896.15 ENERGY: 571 1223.6072 899.1022 333.2679 0.0000 -41009.7608 4253.3189 0.0000 0.0000 0.0000 -34300.4647 0.0000 -34300.4647 -34300.4647 0.0000 -6006.1411 -5947.5852 104270.9078 -6006.1411 -5947.5852 LINE MINIMIZER BRACKET: DX 1.04173e-06 4.24609e-05 DU -0.000393247 0.0680259 DUDX 159.79 226.402 2943.47 PRESSURE: 572 -6258.66 236.406 -89.4106 236.406 -5726.47 104.634 -89.4106 104.634 -6033.42 GPRESSURE: 572 -6245.75 193.065 -169.709 281.514 -5700.8 182.502 -74.2388 141.389 -5896.03 ENERGY: 572 1223.6242 899.1147 333.2674 0.0000 -41009.8078 4253.3365 0.0000 0.0000 0.0000 -34300.4651 0.0000 -34300.4651 -34300.4651 0.0000 -6006.1811 -5947.5281 104270.9078 -6006.1811 -5947.5281 LINE MINIMIZER REDUCING GRADIENT FROM 64499 TO 64.499 PRESSURE: 573 -6290.26 216.691 -76.3858 216.691 -5751.02 103.259 -76.3858 103.259 -6054.18 GPRESSURE: 573 -6258.34 182.86 -156.782 269.044 -5703.55 178.055 -62.1851 123.009 -5928.81 ENERGY: 573 1224.6032 898.4797 333.1960 0.0000 -41034.7422 4256.6311 0.0000 0.0000 0.0000 -34321.8323 0.0000 -34321.8323 -34321.8323 0.0000 -6031.8198 -5963.5647 104270.9078 -6031.8198 -5963.5647 PRESSURE: 574 -6342.14 197.96 -63.6477 197.96 -5795.57 101.453 -63.6477 101.453 -6095.91 GPRESSURE: 574 -6268.79 172.659 -143.983 256.516 -5704.29 173.663 -50.2567 104.513 -5960.27 ENERGY: 574 1230.6870 900.3440 333.1640 0.0000 -41059.9612 4261.1020 0.0000 0.0000 0.0000 -34334.6641 0.0000 -34334.6641 -34334.6641 0.0000 -6077.8707 -5977.7841 104270.9078 -6077.8707 -5977.7841 PRESSURE: 575 -6506.31 163.511 -38.9233 163.511 -5944.01 96.2866 -38.9233 96.2866 -6242.13 GPRESSURE: 575 -6282.76 152.472 -118.678 231.477 -5699.24 164.768 -26.6993 66.8605 -6019.05 ENERGY: 575 1258.1414 911.5667 333.2211 0.0000 -41111.2329 4273.6827 0.0000 0.0000 0.0000 -34334.6210 0.0000 -34334.6210 -34334.6210 0.0000 -6230.8159 -6000.3508 104270.9078 -6230.8159 -6000.3508 LINE MINIMIZER BRACKET: DX 0.000397485 0.00079497 DU -12.8319 0.0431023 DUDX -43020.6 -21534.2 21713 PRESSURE: 576 -6413.95 180.291 -51.1721 180.291 -5859.71 99.1275 -51.1721 99.1275 -6158.4 GPRESSURE: 576 -6276.93 162.561 -131.296 244.029 -5702.86 169.244 -38.4377 85.8419 -5990.31 ENERGY: 576 1241.8286 904.6930 333.1722 0.0000 -41085.3912 4266.7600 0.0000 0.0000 0.0000 -34338.9373 0.0000 -34338.9373 -34338.9373 0.0000 -6144.0216 -5990.0335 104270.9078 -6144.0216 -5990.0335 LINE MINIMIZER BRACKET: DX 0.000396487 0.000398483 DU -4.27321 4.31631 DUDX -21534.2 -31.6126 21713 LINE MINIMIZER REDUCING GRADIENT FROM 63627.8 TO 63.6278 PRESSURE: 577 -6372.16 175.649 -49.6937 175.649 -5839.43 112.617 -49.6937 112.617 -6141.74 GPRESSURE: 577 -6251.4 165.284 -124.724 243.731 -5693.37 171.907 -31.5718 72.7178 -6008.39 ENERGY: 577 1238.7205 903.2087 332.9619 0.0000 -41104.1430 4269.7334 0.0000 0.0000 0.0000 -34359.5184 0.0000 -34359.5184 -34359.5184 0.0000 -6117.7788 -5984.3834 104270.9078 -6117.7788 -5984.3834 PRESSURE: 578 -6350.31 171.432 -48.5607 171.432 -5838.9 125.577 -48.5607 125.577 -6145.59 GPRESSURE: 578 -6224.06 167.901 -118.695 243.099 -5681.66 174.581 -25.0655 59.4577 -6024.66 ENERGY: 578 1240.9475 904.1689 332.7896 0.0000 -41123.1757 4273.9582 0.0000 0.0000 0.0000 -34371.3114 0.0000 -34371.3114 -34371.3114 0.0000 -6111.6000 -5976.7956 104270.9078 -6111.6000 -5976.7956 PRESSURE: 579 -6366.09 164.431 -47.3748 164.431 -5896.68 149.794 -47.3748 149.794 -6214.36 GPRESSURE: 579 -6163.42 173.014 -108.209 241.085 -5651.43 179.773 -13.1113 32.3433 -6051.29 ENERGY: 579 1261.4187 913.4486 332.5606 0.0000 -41162.0472 4286.2542 0.0000 0.0000 0.0000 -34368.3651 0.0000 -34368.3651 -34368.3651 0.0000 -6159.0406 -5955.3796 104270.9078 -6159.0406 -5955.3796 LINE MINIMIZER BRACKET: DX 0.000392578 0.000785155 DU -11.793 2.94635 DUDX -41235.3 -18805 26430.4 PRESSURE: 580 -6347.27 168.271 -47.8782 168.271 -5853.4 135.933 -47.8782 135.933 -6164.35 GPRESSURE: 580 -6199.78 170.042 -114.063 242.364 -5670.11 176.761 -19.9051 48.247 -6036.72 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 1246.8788 906.8427 332.6753 0.0000 -41139.2410 4278.4525 0.0000 0.0000 0.0000 -34374.3917 0.0000 -34374.3917 -34374.3917 0.0000 -6121.6722 -5968.8725 104270.9078 -6121.6722 -5968.8725 LINE MINIMIZER BRACKET: DX 0.00032727 0.000457885 DU -3.08025 6.0266 DUDX -18805 -30.2502 26430.4 LINE MINIMIZER REDUCING GRADIENT FROM 62592.5 TO 62.5925 PRESSURE: 581 -6269.33 172.932 -53.8217 172.932 -5766.72 111.337 -53.8217 111.337 -6079.16 GPRESSURE: 581 -6187.3 169.787 -126.867 244.943 -5658.14 170.956 -26.4349 41.3879 -6011.67 ENERGY: 581 1236.6069 904.0225 332.3074 0.0000 -41149.3626 4281.6338 0.0000 0.0000 0.0000 -34394.7920 0.0000 -34394.7920 -34394.7920 0.0000 -6038.4027 -5952.3707 104270.9078 -6038.4027 -5952.3707 PRESSURE: 582 -6211.16 177.545 -59.806 177.545 -5699.35 86.0189 -59.806 86.0189 -6013.01 GPRESSURE: 582 -6172.27 169.288 -139.793 247.179 -5643.74 164.696 -32.7232 34.1321 -5984.33 ENERGY: 582 1231.1511 903.1997 331.9715 0.0000 -41159.7404 4286.0526 0.0000 0.0000 0.0000 -34407.3656 0.0000 -34407.3656 -34407.3656 0.0000 -5974.5102 -5933.4471 104270.9078 -5974.5102 -5933.4471 PRESSURE: 583 -6153.91 186.824 -71.8116 186.824 -5622.58 33.3015 -71.8116 33.3015 -5937.61 GPRESSURE: 583 -6134.01 167.627 -165.842 250.742 -5607.97 150.786 -44.4308 18.41 -5922.5 ENERGY: 583 1234.6273 907.5251 331.3961 0.0000 -41181.2838 4298.6909 0.0000 0.0000 0.0000 -34409.0445 0.0000 -34409.0445 -34409.0445 0.0000 -5904.7000 -5888.1599 104270.9078 -5904.7000 -5888.1599 PRESSURE: 584 -6274.11 206.671 -96.8392 206.671 -5698.11 -80.425 -96.8392 -80.425 -6013.08 GPRESSURE: 584 -6021.06 161.767 -219.007 254.587 -5506.76 116.801 -64.6182 -18.8935 -5768.39 ENERGY: 584 1300.0743 939.8664 330.6176 0.0000 -41227.5227 4339.9680 0.0000 0.0000 0.0000 -34316.9964 0.0000 -34316.9964 -34316.9964 0.0000 -5995.0993 -5765.4046 104270.9078 -5995.0993 -5765.4046 LINE MINIMIZER BRACKET: DX 0.000776748 0.0015535 DU -1.6789 92.0481 DUDX -22321.6 18046.6 101269 PRESSURE: 585 -6169.74 182.634 -66.4219 182.634 -5647.31 57.1648 -66.4219 57.1648 -5961.87 GPRESSURE: 585 -6152.47 168.448 -154.16 249.27 -5625.07 157.212 -39.3303 25.6202 -5951.25 ENERGY: 585 1230.7032 904.6120 331.6372 0.0000 -41171.5269 4292.4129 0.0000 0.0000 0.0000 -34412.1616 0.0000 -34412.1616 -34412.1616 0.0000 -5926.3076 -5909.5976 104270.9078 -5926.3076 -5909.5976 LINE MINIMIZER BRACKET: DX 0.000429914 0.000346833 DU -4.79608 3.11718 DUDX -22321.6 -25.5087 18046.6 LINE MINIMIZER REDUCING GRADIENT FROM 66389.3 TO 66.3893 PRESSURE: 586 -6147.87 161.837 -48.8415 161.837 -5622.74 18.9029 -48.8415 18.9029 -5971.77 GPRESSURE: 586 -6161.16 152.2 -132.587 231.506 -5637.31 131.412 -13.2043 5.02361 -5963.7 ENERGY: 586 1226.3730 900.1682 331.4225 0.0000 -41205.0698 4302.3122 0.0000 0.0000 0.0000 -34444.7939 0.0000 -34444.7939 -34444.7939 0.0000 -5914.1294 -5920.7243 104270.9078 -5914.1294 -5920.7243 PRESSURE: 587 -6209.3 141.431 -33.4571 141.431 -5676.46 -18.9789 -33.4571 -18.9789 -6067.96 GPRESSURE: 587 -6159.37 135.059 -110.601 213.066 -5640.44 105.623 14.3415 -15.7927 -5968.88 ENERGY: 587 1242.2028 904.7322 331.3538 0.0000 -41239.7279 4317.4569 0.0000 0.0000 0.0000 -34443.9823 0.0000 -34443.9823 -34443.9823 0.0000 -5984.5738 -5922.8950 104270.9078 -5984.5738 -5922.8950 LINE MINIMIZER BRACKET: DX 0.000741286 0.000741286 DU -32.6322 0.81158 DUDX -66389.3 -21569.6 23936 PRESSURE: 588 -6166.79 152.051 -41.2142 152.051 -5638.59 0.829371 -41.2142 0.829371 -6006.83 GPRESSURE: 588 -6161.73 144.149 -122.158 222.817 -5639.98 119.156 -0.25398 -4.83308 -5967.12 ENERGY: 588 1231.3723 901.2151 331.3712 0.0000 -41221.4286 4308.8519 0.0000 0.0000 0.0000 -34448.6180 0.0000 -34448.6180 -34448.6180 0.0000 -5937.4035 -5922.9428 104270.9078 -5937.4035 -5922.9428 LINE MINIMIZER BRACKET: DX 0.000352739 0.000388547 DU -3.82408 4.63566 DUDX -21569.6 -36.4688 23936 LINE MINIMIZER REDUCING GRADIENT FROM 56676.1 TO 56.6761 PRESSURE: 589 -6200.02 146.859 -31.0742 146.859 -5677.21 22.3128 -31.0742 22.3128 -6066.63 GPRESSURE: 589 -6153.68 146.29 -101.664 213.81 -5642.45 115.529 8.64226 -1.70954 -5990.46 ENERGY: 589 1233.5701 899.3071 331.4575 0.0000 -41244.0185 4312.7042 0.0000 0.0000 0.0000 -34466.9797 0.0000 -34466.9797 -34466.9797 0.0000 -5981.2871 -5928.8652 104270.9078 -5981.2871 -5928.8652 PRESSURE: 590 -6251.45 141.672 -20.6792 141.672 -5733.2 43.6077 -20.6792 43.6077 -6145.13 GPRESSURE: 590 -6143.85 148.242 -80.9626 204.6 -5643.44 111.954 17.7741 1.3556 -6012.04 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 1240.7477 899.5241 331.5769 0.0000 -41266.8612 4317.6736 0.0000 0.0000 0.0000 -34477.3389 0.0000 -34477.3389 -34477.3389 0.0000 -6043.2604 -5933.1073 104270.9078 -6043.2604 -5933.1073 PRESSURE: 591 -6408.59 131.555 0.819793 131.555 -5897.14 85.4776 0.819793 85.4776 -6358.18 GPRESSURE: 591 -6118.32 151.607 -38.9832 185.649 -5640.73 104.84 36.7148 7.19124 -6049.8 ENERGY: 591 1270.1858 906.3531 331.9159 0.0000 -41313.2948 4331.0279 0.0000 0.0000 0.0000 -34473.8121 0.0000 -34473.8121 -34473.8121 0.0000 -6221.3058 -5936.2820 104270.9078 -6221.3058 -5936.2820 LINE MINIMIZER BRACKET: DX 0.000394444 0.000788888 DU -10.3593 3.52683 DUDX -36436 -16082.9 25143.1 PRESSURE: 592 -6304.32 137.676 -12.3683 137.676 -5789.13 60.1271 -12.3683 60.1271 -6219.59 GPRESSURE: 592 -6134.81 149.658 -64.6184 197.284 -5643.15 109.187 25.0877 3.70575 -6027.69 ENERGY: 592 1249.8570 901.1792 331.6936 0.0000 -41284.9111 4322.3511 0.0000 0.0000 0.0000 -34479.8303 0.0000 -34479.8303 -34479.8303 0.0000 -6104.3476 -5935.2167 104270.9078 -6104.3476 -5935.2167 LINE MINIMIZER BRACKET: DX 0.000308648 0.00048024 DU -2.49133 6.01817 DUDX -16082.9 -48.9389 25143.1 LINE MINIMIZER REDUCING GRADIENT FROM 57840.9 TO 57.8409 PRESSURE: 593 -6310.99 143.205 -13.76 143.205 -5767.26 57.198 -13.76 57.198 -6202.79 GPRESSURE: 593 -6140.48 146.743 -71.3302 190.749 -5630.12 99.7929 11.2447 11.6533 -6022.32 ENERGY: 593 1246.9872 899.1287 331.6035 0.0000 -41301.7831 4325.7795 0.0000 0.0000 0.0000 -34498.2842 0.0000 -34498.2842 -34498.2842 0.0000 -6093.6815 -5930.9755 104270.9078 -6093.6815 -5930.9755 PRESSURE: 594 -6335.17 149.925 -15.4418 149.925 -5763.8 54.5931 -15.4418 54.5931 -6204.23 GPRESSURE: 594 -6144.35 144.141 -78.0704 184.463 -5615.42 90.6606 -2.57668 19.684 -6014.86 ENERGY: 594 1248.3321 899.2569 331.5368 0.0000 -41318.8924 4330.2880 0.0000 0.0000 0.0000 -34509.4787 0.0000 -34509.4787 -34509.4787 0.0000 -6101.0658 -5924.8775 104270.9078 -6101.0658 -5924.8775 PRESSURE: 595 -6436.18 167.124 -19.7087 167.124 -5812.16 50.4137 -19.7087 50.4137 -6262.04 GPRESSURE: 595 -6146.67 139.914 -91.6677 172.707 -5581.18 73.3192 -30.1928 36.0935 -5993.73 ENERGY: 595 1263.7343 906.0479 331.4739 0.0000 -41353.8889 4342.6122 0.0000 0.0000 0.0000 -34510.0206 0.0000 -34510.0206 -34510.0206 0.0000 -6170.1245 -5907.1898 104270.9078 -6170.1245 -5907.1898 PRESSURE: 596 -6846.78 216.868 -31.9303 216.868 -6127.48 45.2831 -31.9303 45.2831 -6596.75 GPRESSURE: 596 -6126.56 134.828 -119.466 152.092 -5491.06 41.9448 -85.4342 69.9186 -5924.62 ENERGY: 596 1346.8168 945.7129 331.6358 0.0000 -41426.9014 4381.0821 0.0000 0.0000 0.0000 -34421.6537 0.0000 -34421.6537 -34421.6537 0.0000 -6523.6701 -5847.4111 104270.9078 -6523.6701 -5847.4111 LINE MINIMIZER BRACKET: DX 0.000763189 0.00152638 DU -0.541982 88.3669 DUDX -19857.3 18529.5 98063.3 PRESSURE: 597 -6378.82 158.201 -17.515 158.201 -5779.75 52.2504 -17.515 52.2504 -6225.07 GPRESSURE: 597 -6146.51 141.783 -85.1098 178.227 -5598.55 81.5051 -16.9111 28.1203 -6004.97 ENERGY: 597 1254.1914 901.6905 331.4924 0.0000 -41336.9142 4336.1209 0.0000 0.0000 0.0000 -34513.4191 0.0000 -34513.4191 -34513.4191 0.0000 -6127.8813 -5916.6771 104270.9078 -6127.8813 -5916.6771 LINE MINIMIZER BRACKET: DX 0.00039568 0.00036751 DU -3.94046 3.39847 DUDX -19857.3 -30.4932 18529.5 LINE MINIMIZER REDUCING GRADIENT FROM 57704.6 TO 57.7046 PRESSURE: 598 -6230.55 137.939 -20.1266 137.939 -5636.12 8.66038 -20.1266 8.66038 -6110.28 GPRESSURE: 598 -6161.37 100.186 -100.136 152.309 -5584.46 61.0278 -28.7616 39.3101 -5999.07 ENERGY: 598 1240.8705 897.7181 331.0123 0.0000 -41355.8433 4344.1541 0.0000 0.0000 0.0000 -34542.0884 0.0000 -34542.0884 -34542.0884 0.0000 -5992.3198 -5914.9662 104270.9078 -5992.3198 -5914.9662 PRESSURE: 599 -6155.39 119.111 -22.8121 119.111 -5561.06 -34.9052 -22.8121 -34.9052 -6070.87 GPRESSURE: 599 -6169.16 59.6202 -114.81 126.703 -5561.97 40.3638 -40.262 49.5316 -5987.21 ENERGY: 599 1245.4668 901.6637 330.6099 0.0000 -41375.6942 4356.5384 0.0000 0.0000 0.0000 -34541.4155 0.0000 -34541.4155 -34541.4155 0.0000 -5929.1088 -5906.1142 104270.9078 -5929.1088 -5906.1142 LINE MINIMIZER BRACKET: DX 0.000751508 0.000751508 DU -28.6692 0.672883 DUDX -57704.6 -18618 20456.9 PRESSURE: 600 -6185.59 128.752 -21.4062 128.752 -5591.78 -12.1309 -21.4062 -12.1309 -6082.11 GPRESSURE: 600 -6166 80.6888 -107.191 140.038 -5574.79 51.1867 -34.3019 44.2978 -5994.19 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 1240.8377 898.6124 330.8100 0.0000 -41365.1968 4349.5095 0.0000 0.0000 0.0000 -34545.4272 0.0000 -34545.4272 -34545.4272 0.0000 -5953.1621 -5911.6587 104270.9078 -5953.1621 -5911.6587 LINE MINIMIZER BRACKET: DX 0.000358512 0.000392995 DU -3.33884 4.01172 DUDX -18618 1.87226 20456.9 LINE MINIMIZER REDUCING GRADIENT FROM 56351.3 TO 56.3513 PRESSURE: 601 -6125.85 108.512 -16.101 108.512 -5566.52 10.1323 -16.101 10.1323 -6062.43 GPRESSURE: 601 -6144.11 65.2694 -96.0061 125.454 -5577.3 60.0895 -29.7107 64.8749 -5996.53 ENERGY: 601 1236.7389 896.3265 330.5171 0.0000 -41379.4724 4352.9982 0.0000 0.0000 0.0000 -34562.8917 0.0000 -34562.8917 -34562.8917 0.0000 -5918.2689 -5905.9783 104270.9078 -5918.2689 -5905.9783 PRESSURE: 602 -6084.22 88.5993 -10.8324 88.5993 -5558.37 32.5198 -10.8324 32.5198 -6060.84 GPRESSURE: 602 -6120.29 50.0632 -85.0663 110.93 -5578.6 69.0704 -25.3118 85.2714 -5997.51 ENERGY: 602 1236.9874 896.0546 330.2427 0.0000 -41393.9668 4357.5315 0.0000 0.0000 0.0000 -34573.1507 0.0000 -34573.1507 -34573.1507 0.0000 -5901.1443 -5898.7987 104270.9078 -5901.1443 -5898.7987 PRESSURE: 603 -6055.62 49.7634 -0.467114 49.7634 -5593.16 77.6693 -0.467114 77.6693 -6111.47 GPRESSURE: 603 -6067.04 20.2219 -63.8649 81.9784 -5577.37 87.3382 -17.0063 125.628 -5994.96 ENERGY: 603 1250.4595 901.5594 329.7582 0.0000 -41423.6362 4369.8112 0.0000 0.0000 0.0000 -34572.0479 0.0000 -34572.0479 -34572.0479 0.0000 -5920.0835 -5879.7902 104270.9078 -5920.0835 -5879.7902 LINE MINIMIZER BRACKET: DX 0.000373725 0.00074745 DU -10.2591 1.10284 DUDX -37083 -17827.2 20830.7 PRESSURE: 604 -6061.99 70.4753 -5.99295 70.4753 -5566.02 53.3048 -5.99295 53.3048 -6075.3 GPRESSURE: 604 -6096.66 36.1665 -75.1499 97.5217 -5578.73 77.4513 -21.3836 103.967 -5997.07 ENERGY: 604 1241.0601 897.5942 330.0075 0.0000 -41407.5558 4362.6628 0.0000 0.0000 0.0000 -34576.2312 0.0000 -34576.2312 -34576.2312 0.0000 -5901.1016 -5890.8182 104270.9078 -5901.1016 -5890.8182 LINE MINIMIZER BRACKET: DX 0.000345158 0.000402292 DU -3.08047 4.18331 DUDX -17827.2 -14.5958 20830.7 LINE MINIMIZER REDUCING GRADIENT FROM 54250.9 TO 54.2509 PRESSURE: 605 -6104.91 66.1992 -7.41399 66.1992 -5594.78 82.9331 -7.41399 82.9331 -6075.88 GPRESSURE: 605 -6086.77 38.3173 -69.8259 93.6311 -5579.42 77.7807 -27.1758 117.884 -5979.54 ENERGY: 605 1242.1100 897.3583 329.5729 0.0000 -41428.3211 4366.1381 0.0000 0.0000 0.0000 -34593.1417 0.0000 -34593.1417 -34593.1417 0.0000 -5925.1898 -5881.9071 104270.9078 -5925.1898 -5881.9071 PRESSURE: 606 -6164.76 62.7791 -8.88787 62.7791 -5639.68 112.422 -8.88787 112.422 -6094.81 GPRESSURE: 606 -6074.81 40.9174 -64.6559 90.0976 -5578.13 78.0376 -33.1898 131.604 -5960.6 ENERGY: 606 1247.2299 899.0670 329.1627 0.0000 -41449.3107 4370.6149 0.0000 0.0000 0.0000 -34603.2363 0.0000 -34603.2363 -34603.2363 0.0000 -5966.4181 -5871.1777 104270.9078 -5966.4181 -5871.1777 PRESSURE: 607 -6335.31 58.5491 -12.1298 58.5491 -5777.96 170.952 -12.1298 170.952 -6187.52 GPRESSURE: 607 -6044.62 47.5112 -54.6826 84.1679 -5569.54 78.2889 -45.7322 158.432 -5918.38 ENERGY: 607 1269.7862 908.3440 328.4202 0.0000 -41491.9893 4382.6444 0.0000 0.0000 0.0000 -34602.7946 0.0000 -34602.7946 -34602.7946 0.0000 -6100.2652 -5844.1761 104270.9078 -6100.2652 -5844.1761 LINE MINIMIZER BRACKET: DX 0.000374243 0.000748487 DU -10.0946 0.441709 DUDX -36109.4 -17856.1 19154.1 PRESSURE: 608 -6238.8 60.2825 -10.3705 60.2825 -5698.51 140.825 -10.3705 140.825 -6130.53 GPRESSURE: 608 -6061.21 43.8606 -59.7477 87.0231 -5574.95 78.2026 -39.1597 144.693 -5940.87 ENERGY: 608 1256.0841 902.5797 328.7899 0.0000 -41469.8420 4375.9188 0.0000 0.0000 0.0000 -34606.4696 0.0000 -34606.4696 -34606.4696 0.0000 -6022.6156 -5859.0074 104270.9078 -6022.6156 -5859.0074 LINE MINIMIZER BRACKET: DX 0.00036227 0.000386216 DU -3.23336 3.67507 DUDX -17856.1 -40.7405 19154.1 LINE MINIMIZER REDUCING GRADIENT FROM 51496.2 TO 51.4962 PRESSURE: 609 -6232.7 60.9267 -17.1098 60.9267 -5672.45 131.96 -17.1098 131.96 -6104.29 GPRESSURE: 609 -6072.68 47.382 -58.5072 89.2441 -5575.02 59.3068 -42.4833 132.973 -5939.1 ENERGY: 609 1253.3593 901.5706 328.3375 0.0000 -41485.2565 4379.4495 0.0000 0.0000 0.0000 -34622.5396 0.0000 -34622.5396 -34622.5396 0.0000 -6003.1490 -5862.2652 104270.9078 -6003.1490 -5862.2652 PRESSURE: 610 -6243.24 62.2441 -23.664 62.2441 -5661.45 122.725 -23.664 122.725 -6095.63 GPRESSURE: 610 -6082.56 51.174 -57.4465 91.7139 -5573.06 40.0433 -46.1235 120.889 -5935.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 1254.7115 902.4038 327.9166 0.0000 -41500.8833 4383.9622 0.0000 0.0000 0.0000 -34631.8891 0.0000 -34631.8891 -34631.8891 0.0000 -6000.1066 -5863.8468 104270.9078 -6000.1066 -5863.8468 PRESSURE: 611 -6314.13 66.8889 -36.5582 66.8889 -5684.31 103.18 -36.5582 103.18 -6130.88 GPRESSURE: 611 -6097.44 59.6752 -55.89 97.5453 -5562.67 0.31473 -54.3496 95.531 -5925.24 ENERGY: 611 1269.5809 909.6303 327.1713 0.0000 -41532.7705 4395.9974 0.0000 0.0000 0.0000 -34630.3907 0.0000 -34630.3907 -34630.3907 0.0000 -6043.1045 -5861.7821 104270.9078 -6043.1045 -5861.7821 LINE MINIMIZER BRACKET: DX 0.000377163 0.000754327 DU -9.34955 1.49845 DUDX -33682.9 -15875.4 19883.9 PRESSURE: 612 -6266.5 63.9848 -29.3864 63.9848 -5664.18 114.197 -29.3864 114.197 -6102.65 GPRESSURE: 612 -6089.94 54.7971 -56.642 94.1539 -5569.47 22.5779 -49.6073 109.807 -5931.89 ENERGY: 612 1259.3188 904.6976 327.5694 0.0000 -41514.9405 4388.8098 0.0000 0.0000 0.0000 -34634.5449 0.0000 -34634.5449 -34634.5449 0.0000 -6011.1088 -5863.7656 104270.9078 -6011.1088 -5863.7656 LINE MINIMIZER BRACKET: DX 0.000335218 0.000419109 DU -2.65576 4.1542 DUDX -15875.4 -20.6011 19883.9 LINE MINIMIZER REDUCING GRADIENT FROM 53154.2 TO 53.1542 PRESSURE: 613 -6173.77 59.8136 -40.1167 59.8136 -5600.81 117.681 -40.1167 117.681 -6063.93 GPRESSURE: 613 -6073.95 55.986 -53.4133 94.4305 -5560.85 32.3963 -50.2795 116.543 -5942.15 ENERGY: 613 1252.4054 901.7581 327.2934 0.0000 -41524.7690 4392.4440 0.0000 0.0000 0.0000 -34650.8681 0.0000 -34650.8681 -34650.8681 0.0000 -5946.1705 -5858.9857 104270.9078 -5946.1705 -5858.9857 PRESSURE: 614 -6098.09 56.2953 -50.1835 56.2953 -5553.18 121.753 -50.1835 121.753 -6042.23 GPRESSURE: 614 -6056.1 57.2416 -49.9533 94.7206 -5550.17 42.3429 -50.7008 123.344 -5950.6 ENERGY: 614 1249.0869 900.5206 327.0445 0.0000 -41534.8218 4397.1035 0.0000 0.0000 0.0000 -34661.0662 0.0000 -34661.0662 -34661.0662 0.0000 -5897.8316 -5852.2896 104270.9078 -5897.8316 -5852.2896 PRESSURE: 615 -5997.88 51.1714 -68.8399 51.1714 -5505.19 131.831 -68.8399 131.831 -6049.49 GPRESSURE: 615 -6014.83 60.0523 -42.4443 95.4219 -5522.4 62.6462 -50.883 137.167 -5961.84 ENERGY: 615 1253.2042 903.1646 326.6293 0.0000 -41555.6205 4409.5702 0.0000 0.0000 0.0000 -34663.0521 0.0000 -34663.0521 -34663.0521 0.0000 -5850.8534 -5833.0240 104270.9078 -5850.8534 -5833.0240 PRESSURE: 616 -6000.61 47.9675 -102.891 47.9675 -5598.21 159.956 -102.891 159.956 -6263.74 GPRESSURE: 616 -5908.02 67.2617 -24.7486 97.5413 -5438.9 104.419 -48.1465 165.277 -5960.37 ENERGY: 616 1305.2108 928.9701 326.1341 0.0000 -41599.9807 4447.6953 0.0000 0.0000 0.0000 -34591.9704 0.0000 -34591.9704 -34591.9704 0.0000 -5954.1858 -5769.0961 104270.9078 -5954.1858 -5769.0961 LINE MINIMIZER BRACKET: DX 0.000729203 0.00145841 DU -1.98591 71.0818 DUDX -19585.1 14192 83956.5 PRESSURE: 617 -6031.64 53.0194 -61.2258 53.0194 -5517.63 127.316 -61.2258 127.316 -6038.26 GPRESSURE: 617 -6033.08 58.8227 -45.6995 95.105 -5535.1 54.0988 -50.9254 131.369 -5958.06 ENERGY: 617 1249.7289 901.2235 326.7900 0.0000 -41546.7832 4403.8228 0.0000 0.0000 0.0000 -34665.2181 0.0000 -34665.2181 -34665.2181 0.0000 -5862.5105 -5842.0798 104270.9078 -5862.5105 -5842.0798 LINE MINIMIZER BRACKET: DX 0.000423303 0.0003059 DU -4.15184 2.16594 DUDX -19585.1 -28.4054 14192 LINE MINIMIZER REDUCING GRADIENT FROM 52692.4 TO 52.6924 PRESSURE: 618 -5996.96 57.216 -82.2972 57.216 -5509.88 176.023 -82.2972 176.023 -5996.82 GPRESSURE: 618 -5998.27 68.9222 -60.2842 97.7134 -5507.44 115.527 -66.6059 193.519 -5936.33 ENERGY: 618 1245.6574 897.9884 326.6331 0.0000 -41572.2151 4412.1242 0.0000 0.0000 0.0000 -34689.8119 0.0000 -34689.8119 -34689.8119 0.0000 -5834.5560 -5814.0131 104270.9078 -5834.5560 -5814.0131 PRESSURE: 619 -6030.75 66.0483 -102.169 66.0483 -5566.48 224.463 -102.169 224.463 -6022.49 GPRESSURE: 619 -5956.76 81.0979 -73.0525 102.074 -5471.48 175.922 -80.4484 254.851 -5907.91 ENERGY: 619 1258.6879 901.5416 326.5490 0.0000 -41598.5749 4424.5554 0.0000 0.0000 0.0000 -34687.2409 0.0000 -34687.2409 -34687.2409 0.0000 -5873.2405 -5778.7146 104270.9078 -5873.2405 -5778.7146 LINE MINIMIZER BRACKET: DX 0.000721714 0.000721714 DU -24.5939 2.571 DUDX -52692.4 -15373.2 22658.7 PRESSURE: 620 -6002.47 60.2884 -90.4968 60.2884 -5525.11 195.728 -90.4968 195.728 -5999.18 GPRESSURE: 620 -5982.28 73.6439 -65.7151 99.3032 -5493.88 140.184 -72.4727 218.532 -5925.62 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 1248.8608 898.6142 326.5902 0.0000 -41582.8053 4416.6641 0.0000 0.0000 0.0000 -34692.0760 0.0000 -34692.0760 -34692.0760 0.0000 -5842.2532 -5800.5944 104270.9078 -5842.2532 -5800.5944 LINE MINIMIZER BRACKET: DX 0.000292969 0.000428745 DU -2.26401 4.83502 DUDX -15373.2 -41.436 22658.7 LINE MINIMIZER REDUCING GRADIENT FROM 46838.8 TO 46.8388 PRESSURE: 621 -6041.93 66.5797 -90.6548 66.5797 -5537.62 195.116 -90.6548 195.116 -5996.11 GPRESSURE: 621 -6004.77 81.0875 -73.2163 104.678 -5497.18 139.74 -74.706 223.766 -5926.65 ENERGY: 621 1248.8366 896.8863 326.5896 0.0000 -41598.6572 4419.6201 0.0000 0.0000 0.0000 -34706.7246 0.0000 -34706.7246 -34706.7246 0.0000 -5858.5539 -5809.5320 104270.9078 -5858.5539 -5809.5320 PRESSURE: 622 -6096.56 73.5324 -91.1147 73.5324 -5564.12 194.711 -91.1147 194.711 -6008.21 GPRESSURE: 622 -6025.82 88.6057 -80.5577 110.011 -5498.78 138.984 -76.9822 228.888 -5926.54 ENERGY: 622 1252.4380 896.7888 326.6063 0.0000 -41614.7222 4423.4595 0.0000 0.0000 0.0000 -34715.4296 0.0000 -34715.4296 -34715.4296 0.0000 -5889.6316 -5817.0499 104270.9078 -5889.6316 -5817.0499 PRESSURE: 623 -6250.86 89.3416 -93.0348 89.3416 -5659.08 194.48 -93.0348 194.48 -6077.82 GPRESSURE: 623 -6063.08 103.966 -94.6086 120.618 -5496.81 136.4 -81.5173 238.646 -5922.89 ENERGY: 623 1270.5766 901.4762 326.6924 0.0000 -41647.4817 4433.8406 0.0000 0.0000 0.0000 -34714.8960 0.0000 -34714.8960 -34714.8960 0.0000 -5995.9225 -5827.5897 104270.9078 -5995.9225 -5827.5897 LINE MINIMIZER BRACKET: DX 0.000376166 0.000752332 DU -8.70504 0.53363 DUDX -31050.8 -15219.4 16706.9 PRESSURE: 624 -6162.78 80.7778 -91.8367 80.7778 -5602.51 194.489 -91.8367 194.489 -6033.94 GPRESSURE: 624 -6044.43 95.885 -87.3662 115.084 -5498.71 137.918 -79.1417 233.623 -5925.39 ENERGY: 624 1259.2768 898.2168 326.6386 0.0000 -41630.2664 4427.9648 0.0000 0.0000 0.0000 -34718.1695 0.0000 -34718.1695 -34718.1695 0.0000 -5933.0755 -5822.8437 104270.9078 -5933.0755 -5822.8437 LINE MINIMIZER BRACKET: DX 0.000359415 0.000392916 DU -2.73986 3.27349 DUDX -15219.4 -22.0723 16706.9 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 50886.8 TO 50.8868 PRESSURE: 625 -5686.04 106.269 -54.4431 106.269 -5291.19 161.2 -54.4431 161.2 -5982.84 GPRESSURE: 625 -6015.52 123.257 6.84996 148.552 -5525.44 104.986 -23.5438 156.097 -6079.8 ENERGY: 625 1264.7561 889.5959 326.5890 0.0000 -41620.7597 4414.3164 0.0000 0.0000 0.0000 -34725.5023 0.0000 -34725.5023 -34725.5023 0.0000 -5653.3593 -5873.5866 104270.9078 -5653.3593 -5873.5866 PRESSURE: 626 -5324.48 139.654 -10.9598 139.654 -5084.56 123.543 -10.9598 123.543 -6041.74 GPRESSURE: 626 -6023.12 149.103 107.489 179.724 -5575.55 71.9161 40.0109 80.8737 -6256.86 ENERGY: 626 1420.9754 919.1477 326.8797 0.0000 -41611.0313 4404.2810 0.0000 0.0000 0.0000 -34539.7474 0.0000 -34539.7474 -34539.7474 0.0000 -5483.5910 -5951.8430 104270.9078 -5483.5910 -5951.8430 LINE MINIMIZER BRACKET: DX 0.002048 0.002048 DU -7.33284 185.755 DUDX -50886.8 43646.8 137660 PRESSURE: 627 -5892.09 93.5438 -72.5175 93.5438 -5422.1 177.09 -72.5175 177.09 -5992.71 GPRESSURE: 627 -6024.38 110.813 -37.5221 133.404 -5510.23 120.216 -50.2444 191.649 -6005.61 ENERGY: 627 1243.4286 888.8343 326.5711 0.0000 -41625.1851 4420.1726 0.0000 0.0000 0.0000 -34746.1785 0.0000 -34746.1785 -34746.1785 0.0000 -5768.9622 -5846.7410 104270.9078 -5768.9622 -5846.7410 LINE MINIMIZER BRACKET: DX 0.00110163 0.000946366 DU -28.0091 20.6762 DUDX -50886.8 20.8624 43646.8 LINE MINIMIZER REDUCING GRADIENT FROM 48274.9 TO 48.2749 PRESSURE: 628 -5946.59 107.84 -67.8019 107.84 -5435.24 161.485 -67.8019 161.485 -5985.43 GPRESSURE: 628 -6073.25 118.363 -43.2375 142.97 -5532.69 113.735 -56.9465 183.106 -6022.17 ENERGY: 628 1240.1257 887.3610 326.5981 0.0000 -41636.1408 4413.9153 0.0000 0.0000 0.0000 -34768.1406 0.0000 -34768.1406 -34768.1406 0.0000 -5789.0863 -5876.0360 104270.9078 -5789.0863 -5876.0360 PRESSURE: 629 -6007.37 122.681 -63.4425 122.681 -5454.8 145.944 -63.4425 145.944 -5984.12 GPRESSURE: 629 -6122.23 126.232 -49.1262 152.771 -5555 107.508 -63.6951 174.769 -6038.7 ENERGY: 629 1240.5256 888.1446 326.6505 0.0000 -41647.0924 4408.1274 0.0000 0.0000 0.0000 -34783.6444 0.0000 -34783.6444 -34783.6444 0.0000 -5815.4288 -5905.3108 104270.9078 -5815.4288 -5905.3108 PRESSURE: 630 -6147.69 153.91 -55.688 153.91 -5513.13 114.861 -55.688 114.861 -5999.23 GPRESSURE: 630 -6220.59 142.934 -61.4249 173.066 -5599.11 95.6717 -77.3336 158.571 -6071.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 1252.4128 896.4809 326.8322 0.0000 -41668.9543 4397.9436 0.0000 0.0000 0.0000 -34795.2849 0.0000 -34795.2849 -34795.2849 0.0000 -5886.6842 -5963.7309 104270.9078 -5886.6842 -5963.7309 PRESSURE: 631 -6503.6 222.049 -43.3232 222.049 -5706.45 52.4396 -43.3232 52.4396 -6100.94 GPRESSURE: 631 -6419.35 180.262 -88.1757 216.37 -5685.21 74.6523 -105.226 128.181 -6136.4 ENERGY: 631 1320.5218 940.1623 327.5082 0.0000 -41712.5070 4383.0595 0.0000 0.0000 0.0000 -34741.2551 0.0000 -34741.2551 -34741.2551 0.0000 -6103.6654 -6080.3230 104270.9078 -6103.6654 -6080.3230 LINE MINIMIZER BRACKET: DX 0.00104424 0.00208849 DU -11.6405 54.0298 DUDX -23501.8 1204.73 50524.7 PRESSURE: 632 -6132.53 150.701 -56.4152 150.701 -5506.12 117.972 -56.4152 117.972 -5996.65 GPRESSURE: 632 -6210.72 141.209 -60.1684 170.999 -5594.71 96.8175 -75.9661 160.163 -6068.23 ENERGY: 632 1250.5593 895.2413 326.8094 0.0000 -41666.7692 4398.8790 0.0000 0.0000 0.0000 -34795.2802 0.0000 -34795.2802 -34795.2802 0.0000 -5878.4371 -5957.8884 104270.9078 -5878.4371 -5957.8884 LINE MINIMIZER BRACKET: DX 0.000104424 0.00208849 DU -0.00465707 54.0298 DUDX -1263.67 1204.73 50524.7 LINE MINIMIZER REDUCING GRADIENT FROM 69784.5 TO 69.7845 PRESSURE: 633 -6304.62 136.656 -28.8625 136.656 -5697.84 141.368 -28.8625 141.368 -6160.3 GPRESSURE: 633 -6280.45 133.374 -49.4462 154.225 -5677.86 108.274 -62.6103 154.229 -6132.01 ENERGY: 633 1254.7526 900.6798 327.3632 0.0000 -41705.7941 4388.0551 0.0000 0.0000 0.0000 -34834.9434 0.0000 -34834.9434 -34834.9434 0.0000 -6054.2514 -6030.1028 104270.9078 -6054.2514 -6030.1028 PRESSURE: 634 -6513.7 123.911 1.45146 123.911 -5924.08 163.484 1.45146 163.484 -6358.17 GPRESSURE: 634 -6349.28 127.011 -38.1259 138.449 -5759.85 119.514 -48.3521 148.731 -6193.28 ENERGY: 634 1279.3704 914.6186 328.0440 0.0000 -41744.7273 4379.8960 0.0000 0.0000 0.0000 -34842.7983 0.0000 -34842.7983 -34842.7983 0.0000 -6265.3187 -6100.8012 104270.9078 -6265.3187 -6100.8012 PRESSURE: 635 -7044.59 102.261 71.0953 102.261 -6480.66 203.19 71.0953 203.19 -6856.8 GPRESSURE: 635 -6484.95 118.674 -13.5557 109.974 -5920.91 141.471 -16.986 139.024 -6308.92 ENERGY: 635 1391.1517 967.8161 329.7667 0.0000 -41822.3648 4371.4642 0.0000 0.0000 0.0000 -34762.1662 0.0000 -34762.1662 -34762.1662 0.0000 -6794.0192 -6238.2610 104270.9078 -6794.0192 -6238.2610 LINE MINIMIZER BRACKET: DX 0.000795178 0.00159036 DU -7.85496 80.6322 DUDX -29923 10198.8 91452.2 PRESSURE: 636 -6457.09 127.029 -6.51085 127.029 -5863.35 158.001 -6.51085 158.001 -6304.68 GPRESSURE: 636 -6331.89 128.492 -41.051 142.363 -5739.14 116.682 -52.0518 150.09 -6177.96 ENERGY: 636 1271.1662 910.2754 327.8593 0.0000 -41734.8503 4381.7177 0.0000 0.0000 0.0000 -34843.8317 0.0000 -34843.8317 -34843.8317 0.0000 -6208.3755 -6082.9965 104270.9078 -6208.3755 -6082.9965 LINE MINIMIZER BRACKET: DX 0.000593209 0.000201969 DU -8.88827 1.03332 DUDX -29923 -19.7323 10198.8 LINE MINIMIZER REDUCING GRADIENT FROM 60543.1 TO 60.5431 PRESSURE: 637 -6442.95 161.162 -23.5575 161.162 -5796.27 103.171 -23.5575 103.171 -6237.11 GPRESSURE: 637 -6400.13 149.897 -53.0035 156.462 -5754.35 113.455 -63.9366 137.175 -6172.37 ENERGY: 637 1257.3584 905.4768 327.8560 0.0000 -41746.0394 4374.3122 0.0000 0.0000 0.0000 -34881.0361 0.0000 -34881.0361 -34881.0361 0.0000 -6158.7738 -6108.9493 104270.9078 -6158.7738 -6108.9493 PRESSURE: 638 -6461.48 198.302 -41.4361 198.302 -5762.97 47.9556 -41.4361 47.9556 -6203.63 GPRESSURE: 638 -6465.35 172.511 -65.6522 171.236 -5766.7 111.637 -76.2221 125.137 -6162.37 ENERGY: 638 1260.0815 906.8762 327.9445 0.0000 -41757.1992 4369.5053 0.0000 0.0000 0.0000 -34892.7917 0.0000 -34892.7917 -34892.7917 0.0000 -6142.6931 -6131.4732 104270.9078 -6142.6931 -6131.4732 PRESSURE: 639 -6596.59 281.353 -79.2837 281.353 -5797.84 -63.771 -79.2837 -63.771 -6238.76 GPRESSURE: 639 -6586.7 221.358 -92.8755 202.888 -5782.76 112.107 -101.884 103.642 -6129.21 ENERGY: 639 1315.2099 928.2993 328.3866 0.0000 -41779.3680 4367.6163 0.0000 0.0000 0.0000 -34839.8559 0.0000 -34839.8559 -34839.8559 0.0000 -6211.0650 -6166.2231 104270.9078 -6211.0650 -6166.2231 LINE MINIMIZER BRACKET: DX 0.000825245 0.00165049 DU -11.7557 52.9359 DUDX -29669 1181.3 63014.7 PRESSURE: 640 -6458.16 194.464 -39.6167 194.464 -5764.79 53.4913 -39.6167 53.4913 -6205.45 GPRESSURE: 640 -6458.97 170.205 -64.3604 169.738 -5765.61 111.752 -74.9796 126.298 -6163.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 1259.0652 906.4571 327.9316 0.0000 -41756.0873 4369.8697 0.0000 0.0000 0.0000 -34892.7637 0.0000 -34892.7637 -34892.7637 0.0000 -6142.8035 -6129.3852 104270.9078 -6142.8035 -6129.3852 LINE MINIMIZER BRACKET: DX 8.25245e-05 0.00165049 DU -0.0280136 52.9359 DUDX -1904.11 1181.3 63014.7 PRESSURE: 641 -6460.15 196.811 -40.7277 196.811 -5763.64 50.1069 -40.7277 50.1069 -6204.29 GPRESSURE: 641 -6462.88 171.616 -65.1488 170.656 -5766.27 111.681 -75.7382 125.588 -6162.84 ENERGY: 641 1259.6671 906.7060 327.9394 0.0000 -41756.7669 4369.6438 0.0000 0.0000 0.0000 -34892.8106 0.0000 -34892.8106 -34892.8106 0.0000 -6142.6939 -6130.6639 104270.9078 -6142.6939 -6130.6639 LINE MINIMIZER BRACKET: DX 5.04727e-05 3.20518e-05 DU -0.0469108 0.0188972 DUDX -1904.11 -17.079 1181.3 LINE MINIMIZER REDUCING GRADIENT FROM 56606.1 TO 56.6061 PRESSURE: 642 -6414.66 197.919 -48.6847 197.919 -5724.58 60.9054 -48.6847 60.9054 -6174.85 GPRESSURE: 642 -6486.93 199.645 -66.5785 188.95 -5783.36 120.031 -72.3702 106.413 -6213.91 ENERGY: 642 1248.1343 898.7786 327.8335 0.0000 -41765.8349 4366.0454 0.0000 0.0000 0.0000 -34925.0431 0.0000 -34925.0431 -34925.0431 0.0000 -6104.6945 -6161.4026 104270.9078 -6104.6945 -6161.4026 PRESSURE: 643 -6399.19 199.799 -58.1873 199.799 -5715.11 72.2356 -58.1873 72.2356 -6174.83 GPRESSURE: 643 -6507.76 228.208 -68.2253 207.521 -5798.72 129.607 -69.047 88.2252 -6262.76 ENERGY: 643 1251.6589 897.0003 327.7880 0.0000 -41774.9570 4364.5447 0.0000 0.0000 0.0000 -34933.9651 0.0000 -34933.9651 -34933.9651 0.0000 -6096.3754 -6189.7448 104270.9078 -6096.3754 -6189.7448 PRESSURE: 644 -6458.73 205.912 -81.7242 205.912 -5784.95 96.4385 -81.7242 96.4385 -6262.46 GPRESSURE: 644 -6539.9 287.036 -72.1451 245.634 -5824.26 152.488 -62.4297 54.9382 -6353.51 ENERGY: 644 1303.7081 911.8832 327.8769 0.0000 -41793.3120 4367.7768 0.0000 0.0000 0.0000 -34882.0669 0.0000 -34882.0669 -34882.0669 0.0000 -6168.7129 -6239.2231 104270.9078 -6168.7129 -6239.2231 LINE MINIMIZER BRACKET: DX 0.000776037 0.00155207 DU -8.9219 51.8981 DUDX -26501.5 3501.79 63343.7 PRESSURE: 645 -6399.43 199.538 -57.0001 199.538 -5714.69 70.8946 -57.0001 70.8946 -6173.3 GPRESSURE: 645 -6505.48 224.844 -68.0229 205.335 -5797.02 128.434 -69.4343 90.3046 -6257.15 ENERGY: 645 1250.4730 896.8909 327.7902 0.0000 -41773.8879 4364.6123 0.0000 0.0000 0.0000 -34934.1215 0.0000 -34934.1215 -34934.1215 0.0000 -6095.8083 -6186.5506 104270.9078 -6095.8083 -6186.5506 LINE MINIMIZER BRACKET: DX 0.000685444 9.05927e-05 DU -9.07836 0.15646 DUDX -26501.5 3.36834 3501.79 LINE MINIMIZER REDUCING GRADIENT FROM 44222.8 TO 44.2228 PRESSURE: 646 -6521.32 223.253 -70.2934 223.253 -5856.92 89.7779 -70.2934 89.7779 -6255.3 GPRESSURE: 646 -6523.97 239.175 -65.2485 226.169 -5844.76 132.502 -56.5913 81.2344 -6271.29 ENERGY: 646 1255.9821 890.7655 327.7072 0.0000 -41797.6136 4363.6372 0.0000 0.0000 0.0000 -34959.5216 0.0000 -34959.5216 -34959.5216 0.0000 -6211.1785 -6213.3421 104270.9078 -6211.1785 -6213.3421 PRESSURE: 647 -6666.85 249.24 -83.4268 249.24 -6020.91 107.127 -83.4268 107.127 -6361.33 GPRESSURE: 647 -6541.86 254.837 -62.1522 248.122 -5891.2 136.73 -43.486 72.1916 -6285.14 ENERGY: 647 1274.4955 890.2416 327.6941 0.0000 -41821.4400 4364.1264 0.0000 0.0000 0.0000 -34964.8824 0.0000 -34964.8824 -34964.8824 0.0000 -6349.6959 -6239.3992 104270.9078 -6349.6959 -6239.3992 PRESSURE: 648 -7029.23 307.694 -109.306 307.694 -6413.82 137.398 -109.306 137.398 -6646.16 GPRESSURE: 648 -6575.84 290.034 -54.9964 295.242 -5980.16 145.622 -16.5551 54.1811 -6312.48 ENERGY: 648 1350.7258 905.9667 327.8707 0.0000 -41869.4391 4369.5160 0.0000 0.0000 0.0000 -34915.3599 0.0000 -34915.3599 -34915.3599 0.0000 -6696.4028 -6289.4916 104270.9078 -6696.4028 -6289.4916 LINE MINIMIZER BRACKET: DX 0.000800561 0.00160112 DU -5.36085 49.5225 DUDX -19224.6 5816.04 56093.6 PRESSURE: 649 -6630.9 243 -80.3853 243 -5980.85 103.225 -80.3853 103.225 -6334.52 GPRESSURE: 649 -6537.74 251.077 -62.8977 242.919 -5880.51 135.73 -46.5519 74.2872 -6281.93 ENERGY: 649 1269.0307 889.8641 327.6910 0.0000 -41815.8904 4363.8820 0.0000 0.0000 0.0000 -34965.4226 0.0000 -34965.4226 -34965.4226 0.0000 -6315.4230 -6233.3940 104270.9078 -6315.4230 -6233.3940 LINE MINIMIZER BRACKET: DX 0.000614502 0.000186059 DU -5.90108 0.540224 DUDX -19224.6 -8.33886 5816.04 LINE MINIMIZER REDUCING GRADIENT FROM 39348.9 TO 39.3489 PRESSURE: 650 -6613.38 237.377 -73.0867 237.377 -5953.59 101.281 -73.0867 101.281 -6372.37 GPRESSURE: 650 -6523.99 241.514 -80.4613 252.056 -5876.13 154.534 -47.1909 88.5725 -6285.29 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 1264.3190 885.8061 327.4470 0.0000 -41827.9022 4363.2069 0.0000 0.0000 0.0000 -34987.1232 0.0000 -34987.1232 -34987.1232 0.0000 -6313.1131 -6228.4685 104270.9078 -6313.1131 -6228.4685 PRESSURE: 651 -6614.54 232.3 -66.5077 232.3 -5945.36 98.9596 -66.5077 98.9596 -6429.08 GPRESSURE: 651 -6509.65 232.142 -98.7155 261.214 -5871.71 173.371 -47.953 102.651 -6287.7 ENERGY: 651 1271.0007 885.7726 327.2631 0.0000 -41839.9636 4363.7291 0.0000 0.0000 0.0000 -34992.1981 0.0000 -34992.1981 -34992.1981 0.0000 -6329.6614 -6223.0202 104270.9078 -6329.6614 -6223.0202 PRESSURE: 652 -6673.15 223.801 -55.7474 223.801 -5986.2 93.3649 -55.7474 93.3649 -6598.88 GPRESSURE: 652 -6479.28 214.014 -137.353 279.54 -5862.96 211.214 -49.9615 130.301 -6289.49 ENERGY: 652 1318.7073 897.7232 327.0764 0.0000 -41864.2412 4368.3585 0.0000 0.0000 0.0000 -34952.3758 0.0000 -34952.3758 -34952.3758 0.0000 -6419.4105 -6210.5781 104270.9078 -6419.4105 -6210.5781 LINE MINIMIZER BRACKET: DX 0.000762676 0.00152535 DU -5.07489 39.8223 DUDX -17560.6 4250.7 47993.7 PRESSURE: 653 -6612.87 233.246 -67.7303 233.246 -5945.48 99.434 -67.7303 99.434 -6416.56 GPRESSURE: 653 -6512.52 233.952 -95.1019 259.428 -5872.58 169.692 -47.7938 99.9171 -6287.32 ENERGY: 653 1268.8029 885.4640 327.2942 0.0000 -41837.6120 4363.5335 0.0000 0.0000 0.0000 -34992.5174 0.0000 -34992.5174 -34992.5174 0.0000 -6324.9699 -6224.1368 104270.9078 -6324.9699 -6224.1368 LINE MINIMIZER BRACKET: DX 0.00061403 0.000148646 DU -5.39422 0.319323 DUDX -17560.6 -2.81005 4250.7 LINE MINIMIZER REDUCING GRADIENT FROM 33817.9 TO 33.8179 PRESSURE: 654 -6514.72 245.461 -87.333 245.461 -5888.95 109.336 -87.333 109.336 -6331.1 GPRESSURE: 654 -6516.97 238.726 -108.5 273.17 -5879.77 165.704 -54.0274 99.0904 -6316.62 ENERGY: 654 1259.0232 881.7634 327.2717 0.0000 -41842.9670 4363.2101 0.0000 0.0000 0.0000 -35011.6986 0.0000 -35011.6986 -35011.6986 0.0000 -6244.9210 -6237.7852 104270.9078 -6244.9210 -6237.7852 PRESSURE: 655 -6431.47 258.751 -107.007 258.751 -5847.56 119.177 -107.007 119.177 -6262.56 GPRESSURE: 655 -6520.22 243.26 -121.776 286.612 -5886.26 161.549 -59.8604 98.2067 -6345.88 ENERGY: 655 1258.0463 880.7860 327.2980 0.0000 -41848.3674 4363.9043 0.0000 0.0000 0.0000 -35018.3328 0.0000 -35018.3328 -35018.3328 0.0000 -6180.5297 -6250.7879 104270.9078 -6180.5297 -6250.7879 PRESSURE: 656 -6309.71 288.411 -146.485 288.411 -5809.85 138.584 -146.485 138.584 -6176.09 GPRESSURE: 656 -6523.22 251.481 -147.867 312.496 -5896.93 152.598 -70.2411 96.1338 -6404.1 ENERGY: 656 1282.2646 887.0560 327.4968 0.0000 -41859.2735 4368.3342 0.0000 0.0000 0.0000 -34994.1219 0.0000 -34994.1219 -34994.1219 0.0000 -6098.5520 -6274.7491 104270.9078 -6098.5520 -6274.7491 LINE MINIMIZER BRACKET: DX 0.000753476 0.00150695 DU -6.6342 24.2109 DUDX -17119 -493.306 32590.1 PRESSURE: 657 -6416.61 261.532 -110.957 261.532 -5841.11 121.12 -110.957 121.12 -6250.86 GPRESSURE: 657 -6520.74 244.133 -124.423 289.26 -5887.48 160.679 -60.9859 98.0032 -6351.71 ENERGY: 657 1258.9018 880.9185 327.3092 0.0000 -41849.4524 4364.1649 0.0000 0.0000 0.0000 -35018.1580 0.0000 -35018.1580 -35018.1580 0.0000 -6169.5269 -6253.3090 104270.9078 -6169.5269 -6253.3090 LINE MINIMIZER BRACKET: DX 0.000753476 0.000150695 DU -6.6342 0.17475 DUDX -17119 -493.306 2824.21 PRESSURE: 658 -6429.22 259.164 -107.595 259.164 -5846.56 119.468 -107.595 119.468 -6260.78 GPRESSURE: 658 -6520.31 243.391 -122.17 287.008 -5886.44 161.421 -60.0288 98.1776 -6346.76 ENERGY: 658 1258.1518 880.7988 327.2996 0.0000 -41848.5298 4363.9406 0.0000 0.0000 0.0000 -35018.3390 0.0000 -35018.3390 -35018.3390 0.0000 -6178.8509 -6251.1686 104270.9078 -6178.8509 -6251.1686 LINE MINIMIZER BRACKET: DX 2.2487e-05 0.000128208 DU -0.00625856 0.181008 DUDX -493.306 1.87897 2824.21 LINE MINIMIZER REDUCING GRADIENT FROM 38580.2 TO 38.5802 PRESSURE: 659 -6476.05 261.423 -96.1285 261.423 -5872.99 137.176 -96.1285 137.176 -6295.78 GPRESSURE: 659 -6523.46 246.452 -114.185 284.364 -5883.03 171.727 -59.8298 121.453 -6362.57 ENERGY: 659 1257.2772 880.4743 327.4893 0.0000 -41868.6729 4364.8255 0.0000 0.0000 0.0000 -35038.6066 0.0000 -35038.6066 -35038.6066 0.0000 -6214.9401 -6256.3562 104270.9078 -6214.9401 -6256.3562 PRESSURE: 660 -6539.95 264.444 -84.6047 264.444 -5914.79 153.891 -84.6047 153.891 -6346.47 GPRESSURE: 660 -6525.96 249.858 -106.159 281.77 -5878.04 182.021 -59.2441 144.959 -6377.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 1262.6269 882.9885 327.7237 0.0000 -41888.8974 4366.7771 0.0000 0.0000 0.0000 -35048.7813 0.0000 -35048.7813 -35048.7813 0.0000 -6267.0694 -6260.3820 104270.9078 -6267.0694 -6260.3820 PRESSURE: 661 -6719.03 272.444 -61.4999 272.444 -6044.27 184.229 -61.4999 184.229 -6494.9 GPRESSURE: 661 -6529.06 257.47 -90.1315 276.507 -5863.05 202.497 -57.0005 192.522 -6402.41 ENERGY: 661 1292.2028 896.5145 328.3188 0.0000 -41929.5817 4373.8972 0.0000 0.0000 0.0000 -35038.6485 0.0000 -35038.6485 -35038.6485 0.0000 -6419.4004 -6264.8405 104270.9078 -6419.4004 -6264.8405 LINE MINIMIZER BRACKET: DX 0.000655893 0.00131179 DU -10.1747 10.1328 DUDX -23216.1 -7793.72 23309.9 PRESSURE: 662 -6578.51 266.236 -78.8021 266.236 -5941.56 161.905 -78.8021 161.905 -6377.85 GPRESSURE: 662 -6527 251.693 -102.123 280.482 -5874.92 187.184 -58.8082 156.843 -6383.98 ENERGY: 662 1267.6763 885.3207 327.8577 0.0000 -41899.0869 4368.1606 0.0000 0.0000 0.0000 -35050.0716 0.0000 -35050.0716 -35050.0716 0.0000 -6299.3079 -6261.9678 104270.9078 -6299.3079 -6261.9678 LINE MINIMIZER BRACKET: DX 0.000329411 0.000982375 DU -1.29032 11.4231 DUDX -7793.72 -19.5333 23309.9 LINE MINIMIZER REDUCING GRADIENT FROM 31117 TO 31.117 PRESSURE: 663 -6565.55 268.205 -78.204 268.205 -5958.1 135.155 -78.204 135.155 -6404.17 GPRESSURE: 663 -6527.44 257.404 -109.992 290.785 -5900.73 162.574 -59.0974 153.271 -6354.86 ENERGY: 663 1264.6014 886.3008 327.6257 0.0000 -41914.2329 4369.4617 0.0000 0.0000 0.0000 -35066.2434 0.0000 -35066.2434 -35066.2434 0.0000 -6309.2721 -6261.0062 104270.9078 -6309.2721 -6261.0062 PRESSURE: 664 -6567.28 270.977 -77.69 270.977 -5987.86 108.703 -77.69 108.703 -6446 GPRESSURE: 664 -6527.45 263.417 -117.778 301.306 -5925.82 138.481 -59.1547 149.896 -6325.67 ENERGY: 664 1269.0286 890.1015 327.4275 0.0000 -41929.5089 4371.5667 0.0000 0.0000 0.0000 -35071.3845 0.0000 -35071.3845 -35071.3845 0.0000 -6333.7135 -6259.6483 104270.9078 -6333.7135 -6259.6483 PRESSURE: 665 -6614.95 278.989 -76.9804 278.989 -6086.86 56.8027 -76.9804 56.8027 -6576.13 GPRESSURE: 665 -6526.3 276.41 -133.225 323.019 -5973.69 91.8453 -58.6683 143.761 -6266.95 ENERGY: 665 1300.4661 906.1296 327.1346 0.0000 -41960.4459 4378.2031 0.0000 0.0000 0.0000 -35048.5125 0.0000 -35048.5125 -35048.5125 0.0000 -6425.9810 -6255.6477 104270.9078 -6425.9810 -6255.6477 LINE MINIMIZER BRACKET: DX 0.000697032 0.00139406 DU -5.14117 22.872 DUDX -15293.8 542.099 32293.2 PRESSURE: 666 -6566.46 270.654 -77.7305 270.654 -5984.29 111.338 -77.7305 111.338 -6441.13 GPRESSURE: 666 -6527.48 262.792 -116.996 300.235 -5923.35 140.871 -59.1524 150.228 -6328.61 ENERGY: 666 1268.2479 889.5948 327.4458 0.0000 -41927.9773 4371.3199 0.0000 0.0000 0.0000 -35071.3689 0.0000 -35071.3689 -35071.3689 0.0000 -6330.6268 -6259.8111 104270.9078 -6330.6268 -6259.8111 LINE MINIMIZER BRACKET: DX 6.97032e-05 0.00139406 DU -0.015592 22.872 DUDX -1042.36 542.099 32293.2 PRESSURE: 667 -6566.97 270.861 -77.7033 270.861 -5986.58 109.632 -77.7033 109.632 -6444.26 GPRESSURE: 667 -6527.46 263.194 -117.5 300.925 -5924.95 139.323 -59.1534 150.01 -6326.71 ENERGY: 667 1268.7437 889.9189 327.4340 0.0000 -41928.9664 4371.4784 0.0000 0.0000 0.0000 -35071.3914 0.0000 -35071.3914 -35071.3914 0.0000 -6332.6031 -6259.7051 104270.9078 -6332.6031 -6259.7051 LINE MINIMIZER BRACKET: DX 4.50319e-05 2.46713e-05 DU -0.0224294 0.00683737 DUDX -1042.36 -18.7423 542.099 LINE MINIMIZER REDUCING GRADIENT FROM 28403.2 TO 28.4032 PRESSURE: 668 -6541.43 267.189 -85.9307 267.189 -5936.81 129.472 -85.9307 129.472 -6380.7 GPRESSURE: 668 -6540.06 262.168 -117.278 298.135 -5919.62 145.446 -62.6939 155.401 -6334.6 ENERGY: 668 1261.6308 888.2943 327.2902 0.0000 -41935.7890 4372.1025 0.0000 0.0000 0.0000 -35086.4712 0.0000 -35086.4712 -35086.4712 0.0000 -6286.3164 -6264.7614 104270.9078 -6286.3164 -6264.7614 PRESSURE: 669 -6528 264.343 -94.4701 264.343 -5899.05 149.284 -94.4701 149.284 -6328.77 GPRESSURE: 669 -6552.45 261.389 -117.539 295.418 -5913.93 151.748 -66.6359 160.904 -6341.99 ENERGY: 669 1259.8862 888.8767 327.1793 0.0000 -41942.7801 4373.3817 0.0000 0.0000 0.0000 -35093.4562 0.0000 -35093.4562 -35093.4562 0.0000 -6251.9393 -6269.4567 104270.9078 -6251.9393 -6269.4567 PRESSURE: 670 -6537.47 260.935 -112.387 260.935 -5859.41 188.768 -112.387 188.768 -6259.51 GPRESSURE: 670 -6576.51 260.495 -119.464 290.124 -5901.44 164.789 -75.6724 172.165 -6355.06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 1272.4104 896.6694 327.0584 0.0000 -41957.2506 4377.9130 0.0000 0.0000 0.0000 -35083.1995 0.0000 -35083.1995 -35083.1995 0.0000 -6218.7996 -6277.6698 104270.9078 -6218.7996 -6277.6698 LINE MINIMIZER BRACKET: DX 0.000673945 0.00134789 DU -6.98496 10.2567 DUDX -16366.7 -4363.73 19576.1 PRESSURE: 671 -6526.1 263.513 -97.653 263.513 -5888.28 156.487 -97.653 156.487 -6312.72 GPRESSURE: 671 -6556.89 261.174 -117.748 294.455 -5911.78 154.075 -68.1675 162.926 -6344.56 ENERGY: 671 1260.5802 889.6381 327.1472 0.0000 -41945.3694 4374.0112 0.0000 0.0000 0.0000 -35093.9928 0.0000 -35093.9928 -35093.9928 0.0000 -6242.3679 -6271.0761 104270.9078 -6242.3679 -6271.0761 LINE MINIMIZER BRACKET: DX 0.000245625 0.00110226 DU -0.536588 10.7933 DUDX -4363.73 4.18118 19576.1 LINE MINIMIZER REDUCING GRADIENT FROM 28017.9 TO 28.0179 PRESSURE: 672 -6526.6 264.254 -74.6006 264.254 -5904.92 144.292 -74.6006 144.292 -6317.02 GPRESSURE: 672 -6551.2 270.984 -94.9053 299.173 -5944.04 144.169 -51.5909 145.92 -6372.35 ENERGY: 672 1258.3984 889.6225 326.9809 0.0000 -41957.7003 4374.6675 0.0000 0.0000 0.0000 -35108.0311 0.0000 -35108.0311 -35108.0311 0.0000 -6249.5105 -6289.1950 104270.9078 -6249.5105 -6289.1950 PRESSURE: 673 -6538.97 264.641 -51.6847 264.641 -5932.49 131.415 -51.6847 131.415 -6332.09 GPRESSURE: 673 -6545.25 280.642 -72.0765 303.726 -5976.46 134.25 -35.0394 128.76 -6400.19 ENERGY: 673 1261.4190 891.6486 326.8370 0.0000 -41970.2195 4375.9548 0.0000 0.0000 0.0000 -35114.3601 0.0000 -35114.3601 -35114.3601 0.0000 -6267.8494 -6307.2995 104270.9078 -6267.8494 -6307.2995 PRESSURE: 674 -6599.41 264.197 -6.26109 264.197 -6020.47 103.653 -6.26109 103.653 -6394.44 GPRESSURE: 674 -6532.65 299.464 -26.3512 312.319 -6041.84 114.332 -1.89966 93.9546 -6455.84 ENERGY: 674 1283.0387 901.8856 326.6190 0.0000 -41995.8240 4380.4297 0.0000 0.0000 0.0000 -35103.8510 0.0000 -35103.8510 -35103.8510 0.0000 -6338.1074 -6343.4440 104270.9078 -6338.1074 -6343.4440 LINE MINIMIZER BRACKET: DX 0.0006385 0.001277 DU -6.32893 10.5091 DUDX -15948.5 -3868.43 20354.3 PRESSURE: 675 -6545.42 264.69 -44.3745 264.69 -5943.63 127.169 -44.3745 127.169 -6339.18 GPRESSURE: 675 -6543.29 283.703 -64.7644 305.152 -5986.88 131.088 -29.7353 123.255 -6409.09 ENERGY: 675 1263.4811 892.7298 326.7958 0.0000 -41974.2624 4376.4999 0.0000 0.0000 0.0000 -35114.7558 0.0000 -35114.7558 -35114.7558 0.0000 -6276.0754 -6313.0842 104270.9078 -6276.0754 -6313.0842 LINE MINIMIZER BRACKET: DX 0.000204167 0.00107283 DU -0.395775 10.9048 DUDX -3868.43 -2.19494 20354.3 LINE MINIMIZER REDUCING GRADIENT FROM 30407.2 TO 30.4072 PRESSURE: 676 -6584.41 268.062 -58.4135 268.062 -5967.75 134.343 -58.4135 134.343 -6367.73 GPRESSURE: 676 -6551.94 263.62 -76.9251 285.043 -5980.58 136.855 -44.6341 135.63 -6388.55 ENERGY: 676 1263.7388 892.4480 326.5968 0.0000 -41989.0348 4377.4205 0.0000 0.0000 0.0000 -35128.8307 0.0000 -35128.8307 -35128.8307 0.0000 -6306.6281 -6307.0270 104270.9078 -6306.6281 -6307.0270 PRESSURE: 677 -6635.15 271.907 -72.1002 271.907 -6002.67 142.024 -72.1002 142.024 -6407.96 GPRESSURE: 677 -6560.14 243.693 -89.1914 265.002 -5973.91 142.965 -59.4861 148.145 -6368.26 ENERGY: 677 1268.9883 894.2119 326.4203 0.0000 -42004.0016 4379.0017 0.0000 0.0000 0.0000 -35135.3794 0.0000 -35135.3794 -35135.3794 0.0000 -6348.5936 -6300.7697 104270.9078 -6348.5936 -6300.7697 PRESSURE: 678 -6771.65 280.855 -98.5304 280.855 -6104.93 159.049 -98.5304 159.049 -6523.54 GPRESSURE: 678 -6574.91 204.356 -114.08 225.202 -5959.41 156.223 -89.0758 173.605 -6328.42 ENERGY: 678 1294.4278 903.9162 326.1330 0.0000 -42034.5189 4384.1683 0.0000 0.0000 0.0000 -35125.8736 0.0000 -35125.8736 -35125.8736 0.0000 -6466.7079 -6287.5795 104270.9078 -6466.7079 -6287.5795 LINE MINIMIZER BRACKET: DX 0.000586557 0.00117311 DU -6.54865 9.5058 DUDX -17581.1 -4750.71 20964.4 PRESSURE: 679 -6656.86 273.451 -77.0728 273.451 -6018.34 145.011 -77.0728 145.011 -6425.83 GPRESSURE: 679 -6563.04 236.381 -93.752 257.628 -5971.38 145.322 -64.9636 152.819 -6360.86 ENERGY: 679 1272.1897 895.3836 326.3607 0.0000 -42009.5873 4379.7544 0.0000 0.0000 0.0000 -35135.8990 0.0000 -35135.8990 -35135.8990 0.0000 -6367.0129 -6298.4255 104270.9078 -6367.0129 -6298.4255 LINE MINIMIZER BRACKET: DX 0.00021679 0.000956323 DU -0.519587 10.0254 DUDX -4750.71 -5.45687 20964.4 LINE MINIMIZER REDUCING GRADIENT FROM 26924.4 TO 26.9244 PRESSURE: 680 -6609.92 242.516 -61.3552 242.516 -6004.85 147.618 -61.3552 147.618 -6395.58 GPRESSURE: 680 -6569.11 216.098 -86.4312 240.611 -5985.64 139.271 -60.2429 153.414 -6375.68 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 1267.8234 890.3373 326.4070 0.0000 -42014.2194 4380.5064 0.0000 0.0000 0.0000 -35149.1453 0.0000 -35149.1453 -35149.1453 0.0000 -6336.7841 -6310.1459 104270.9078 -6336.7841 -6310.1459 PRESSURE: 681 -6573.14 211.769 -45.5216 211.769 -6000.89 149.694 -45.5216 149.694 -6374.52 GPRESSURE: 681 -6574.72 195.556 -79.2433 223.29 -5999.27 133.026 -55.5032 153.836 -6390.21 ENERGY: 681 1267.3449 886.8174 326.4771 0.0000 -42019.0336 4381.8006 0.0000 0.0000 0.0000 -35156.5936 0.0000 -35156.5936 -35156.5936 0.0000 -6316.1845 -6321.3993 104270.9078 -6316.1845 -6321.3993 PRESSURE: 682 -6529.98 150.903 -13.6335 150.903 -6021.34 152.228 -13.6335 152.228 -6359.79 GPRESSURE: 682 -6584.45 153.878 -65.3206 187.928 -6024.36 119.943 -46.0306 154.162 -6418.22 ENERGY: 682 1278.0069 884.3632 326.6893 0.0000 -42029.1781 4386.0284 0.0000 0.0000 0.0000 -35154.0903 0.0000 -35154.0903 -35154.0903 0.0000 -6303.7018 -6342.3445 104270.9078 -6303.7018 -6342.3445 LINE MINIMIZER BRACKET: DX 0.000600194 0.00120039 DU -7.44829 2.50334 DUDX -17241.9 -7575.88 11748.1 PRESSURE: 683 -6551.4 187.814 -33.0564 187.814 -6004.38 150.94 -33.0564 150.94 -6364.39 GPRESSURE: 683 -6578.77 179.311 -73.7181 209.541 -6009.43 127.986 -51.7942 154.041 -6401.37 ENERGY: 683 1269.6810 885.1261 326.5488 0.0000 -42022.9274 4383.1966 0.0000 0.0000 0.0000 -35158.3748 0.0000 -35158.3748 -35158.3748 0.0000 -6306.7231 -6329.8557 104270.9078 -6306.7231 -6329.8557 LINE MINIMIZER BRACKET: DX 0.000470639 0.000729749 DU -1.78123 4.28457 DUDX -7575.88 -1.06767 11748.1 LINE MINIMIZER REDUCING GRADIENT FROM 29595.8 TO 29.5958 PRESSURE: 684 -6555.06 192.262 -49.2315 192.262 -6007.99 146.583 -49.2315 146.583 -6370.64 GPRESSURE: 684 -6577.24 182.575 -75.9918 213.687 -6014.13 127.517 -61.2305 158.382 -6398.79 ENERGY: 684 1266.4544 882.4717 326.3733 0.0000 -42031.2974 4384.3700 0.0000 0.0000 0.0000 -35171.6279 0.0000 -35171.6279 -35171.6279 0.0000 -6311.2277 -6330.0548 104270.9078 -6311.2277 -6330.0548 PRESSURE: 685 -6569.57 196.666 -65.3429 196.666 -6021.07 142.548 -65.3429 142.548 -6386.89 GPRESSURE: 685 -6575.68 185.697 -78.3307 217.72 -6018.44 127.346 -70.5479 162.943 -6396 ENERGY: 685 1267.0057 881.5201 326.2229 0.0000 -42039.8543 4386.0771 0.0000 0.0000 0.0000 -35179.0285 0.0000 -35179.0285 -35179.0285 0.0000 -6325.8401 -6330.0395 104270.9078 -6325.8401 -6330.0395 PRESSURE: 686 -6630.97 205.212 -97.3944 205.212 -6075.76 135.617 -97.3944 135.617 -6449.51 GPRESSURE: 686 -6572.42 191.519 -83.1864 225.47 -6025.91 127.995 -88.7923 172.819 -6389.76 ENERGY: 686 1279.5432 884.7044 325.9973 0.0000 -42057.5381 4391.1151 0.0000 0.0000 0.0000 -35176.1782 0.0000 -35176.1782 -35176.1782 0.0000 -6385.4106 -6329.3643 104270.9078 -6385.4106 -6329.3643 LINE MINIMIZER BRACKET: DX 0.000546328 0.00109266 DU -7.40052 2.85025 DUDX -18904.5 -8173.41 13457.5 PRESSURE: 687 -6587.73 199.962 -77.5163 199.962 -6037.34 139.747 -77.5163 139.747 -6405.92 GPRESSURE: 687 -6574.44 187.976 -80.1447 220.711 -6021.48 127.445 -77.5241 166.576 -6393.77 ENERGY: 687 1269.9554 881.9303 326.1256 0.0000 -42046.4684 4387.7302 0.0000 0.0000 0.0000 -35180.7271 0.0000 -35180.7271 -35180.7271 0.0000 -6343.6645 -6329.8948 104270.9078 -6343.6645 -6329.8948 LINE MINIMIZER BRACKET: DX 0.000414151 0.000678505 DU -1.6986 4.54885 DUDX -8173.41 -4.42313 13457.5 LINE MINIMIZER REDUCING GRADIENT FROM 21233.8 TO 21.2338 PRESSURE: 688 -6616.96 191.141 -66.524 191.141 -6060.18 150.782 -66.524 150.782 -6441.03 GPRESSURE: 688 -6578.72 178.34 -80.8903 210.9 -6019.61 133.521 -81.387 168.909 -6398.5 ENERGY: 688 1270.7365 881.5590 326.1010 0.0000 -42058.3097 4388.5151 0.0000 0.0000 0.0000 -35191.3980 0.0000 -35191.3980 -35191.3980 0.0000 -6372.7248 -6332.2755 104270.9078 -6372.7248 -6332.2755 PRESSURE: 689 -6654.26 182.356 -55.4065 182.356 -6090.17 161.377 -55.4065 161.377 -6483.19 GPRESSURE: 689 -6583.09 168.791 -81.5396 201.251 -6017.68 139.352 -85.0364 170.994 -6403.11 ENERGY: 689 1275.2394 882.2016 326.0882 0.0000 -42070.2746 4389.6606 0.0000 0.0000 0.0000 -35197.0848 0.0000 -35197.0848 -35197.0848 0.0000 -6409.2094 -6334.6280 104270.9078 -6409.2094 -6334.6280 PRESSURE: 690 -6753.01 164.766 -32.7341 164.766 -6171.72 181.251 -32.7341 181.251 -6588.83 GPRESSURE: 690 -6592.1 149.909 -82.457 182.39 -6013.72 150.279 -91.5986 174.429 -6412.1 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 1295.4337 886.5393 326.0981 0.0000 -42094.5941 4393.0468 0.0000 0.0000 0.0000 -35193.4762 0.0000 -35193.4762 -35193.4762 0.0000 -6504.5230 -6339.3086 104270.9078 -6504.5230 -6339.3086 LINE MINIMIZER BRACKET: DX 0.000619226 0.00123845 DU -5.68684 3.60863 DUDX -13205.2 -5159.33 11003.5 PRESSURE: 691 -6682.3 176.735 -48.2132 176.735 -6113.11 167.923 -48.2132 167.923 -6513.86 GPRESSURE: 691 -6585.91 162.718 -81.8776 195.153 -6016.43 142.955 -87.23 172.203 -6406.03 ENERGY: 691 1280.0685 883.1445 326.0862 0.0000 -42077.9877 4390.5829 0.0000 0.0000 0.0000 -35198.1055 0.0000 -35198.1055 -35198.1055 0.0000 -6436.4218 -6336.1236 104270.9078 -6436.4218 -6336.1236 LINE MINIMIZER BRACKET: DX 0.00039573 0.000842721 DU -1.02069 4.62932 DUDX -5159.33 -6.18959 11003.5 LINE MINIMIZER REDUCING GRADIENT FROM 32863.7 TO 32.8637 PRESSURE: 692 -6672.15 186.306 -64.9079 186.306 -6116.41 159.962 -64.9079 159.962 -6504.43 GPRESSURE: 692 -6584.77 176.079 -86.7584 205.935 -6037.99 136.809 -93.5185 165.52 -6419.65 ENERGY: 692 1276.9087 881.0430 326.2416 0.0000 -42087.8465 4391.9181 0.0000 0.0000 0.0000 -35211.7352 0.0000 -35211.7352 -35211.7352 0.0000 -6430.9947 -6347.4716 104270.9078 -6430.9947 -6347.4716 PRESSURE: 693 -6672.14 196.114 -81.5949 196.114 -6128.56 152.121 -81.5949 152.121 -6504.63 GPRESSURE: 693 -6583.39 189.527 -91.7627 216.739 -6058.72 130.591 -99.8561 158.694 -6432.98 ENERGY: 693 1276.7666 880.2371 326.4150 0.0000 -42097.8949 4393.7454 0.0000 0.0000 0.0000 -35220.7307 0.0000 -35220.7307 -35220.7307 0.0000 -6435.1089 -6358.3615 104270.9078 -6435.1089 -6358.3615 PRESSURE: 694 -6702.31 216.343 -114.999 216.343 -6179.59 136.695 -114.999 136.695 -6533.97 GPRESSURE: 694 -6579.62 216.765 -102.186 238.516 -6097.94 117.821 -112.703 144.522 -6458.68 ENERGY: 694 1285.5234 882.5210 326.8160 0.0000 -42118.5715 4398.9061 0.0000 0.0000 0.0000 -35224.8050 0.0000 -35224.8050 -35224.8050 0.0000 -6471.9547 -6378.7492 104270.9078 -6471.9547 -6378.7492 PRESSURE: 695 -6882.05 258.157 -182.221 258.157 -6387.63 107.082 -182.221 107.082 -6708.14 GPRESSURE: 695 -6567.11 272.774 -124.854 282.881 -6166.19 90.9538 -139.243 114.084 -6505.5 ENERGY: 695 1339.4664 902.7420 327.8315 0.0000 -42162.1596 4415.5042 0.0000 0.0000 0.0000 -35176.6155 0.0000 -35176.6155 -35176.6155 0.0000 -6659.2762 -6412.9328 104270.9078 -6659.2762 -6412.9328 LINE MINIMIZER BRACKET: DX 0.000970324 0.00194065 DU -4.0743 48.1896 DUDX -13772.3 5400.74 44475.6 PRESSURE: 696 -6689.78 210.573 -105.598 210.573 -6161.67 140.977 -105.598 140.977 -6521.81 GPRESSURE: 696 -6580.84 209.045 -99.1987 232.357 -6087.25 121.439 -109.069 148.56 -6451.58 ENERGY: 696 1281.8408 881.3527 326.6959 0.0000 -42112.6807 4397.2487 0.0000 0.0000 0.0000 -35225.5425 0.0000 -35225.5425 -35225.5425 0.0000 -6457.7556 -6373.2259 104270.9078 -6457.7556 -6373.2259 LINE MINIMIZER BRACKET: DX 0.000697373 0.000272951 DU -4.81172 0.737422 DUDX -13772.3 -7.83148 5400.74 LINE MINIMIZER REDUCING GRADIENT FROM 31723 TO 31.723 PRESSURE: 697 -6612.71 229.513 -108.199 229.513 -6030.63 136.506 -108.199 136.506 -6414.65 GPRESSURE: 697 -6589.18 211.688 -112.397 232.487 -6020.01 140.184 -121.689 148.725 -6427.53 ENERGY: 697 1270.5027 879.7749 326.7502 0.0000 -42122.2132 4401.0171 0.0000 0.0000 0.0000 -35244.1683 0.0000 -35244.1683 -35244.1683 0.0000 -6352.6630 -6345.5736 104270.9078 -6352.6630 -6345.5736 PRESSURE: 698 -6579.02 250.892 -110.408 250.892 -5939.34 129.642 -110.408 129.642 -6347.79 GPRESSURE: 698 -6598.04 215.765 -125.281 234.524 -5952.73 158.114 -133.677 147.609 -6403.36 ENERGY: 698 1277.3376 884.1395 326.8993 0.0000 -42132.5340 4406.7644 0.0000 0.0000 0.0000 -35237.3933 0.0000 -35237.3933 -35237.3933 0.0000 -6288.7163 -6318.0428 104270.9078 -6288.7163 -6318.0428 LINE MINIMIZER BRACKET: DX 0.000986594 0.000986594 DU -18.6258 6.775 DUDX -31723 -6033.93 19787.1 PRESSURE: 699 -6600.97 234.305 -108.77 234.305 -6005.76 135.123 -108.77 135.123 -6395.42 GPRESSURE: 699 -6591.23 212.515 -115.462 232.794 -6004.32 144.461 -124.575 148.589 -6421.91 ENERGY: 699 1270.4727 880.2622 326.7766 0.0000 -42124.5611 4402.1808 0.0000 0.0000 0.0000 -35244.8688 0.0000 -35244.8688 -35244.8688 0.0000 -6334.0516 -6339.1555 104270.9078 -6334.0516 -6339.1555 LINE MINIMIZER BRACKET: DX 0.00023072 0.000755874 DU -0.7005 7.4755 DUDX -6033.93 -11.2808 19787.1 LINE MINIMIZER REDUCING GRADIENT FROM 21243.3 TO 21.2433 PRESSURE: 700 -6558.33 231.72 -109.127 231.72 -5995.84 121.271 -109.127 121.271 -6395.22 GPRESSURE: 700 -6574.72 224.01 -112.525 244.286 -6003.99 134.556 -116.533 135.567 -6419.14 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 1267.8185 880.2795 326.6976 0.0000 -42133.6529 4403.9088 0.0000 0.0000 0.0000 -35254.9485 0.0000 -35254.9485 -35254.9485 0.0000 -6316.4647 -6332.6178 104270.9078 -6316.4647 -6332.6178 PRESSURE: 701 -6522.6 229.446 -109.692 229.446 -5992.94 107.338 -109.692 107.338 -6401.68 GPRESSURE: 701 -6558.56 235.554 -109.668 255.902 -6003.78 124.644 -108.59 122.564 -6416.64 ENERGY: 701 1268.2238 881.4037 326.6350 0.0000 -42142.8838 4405.9307 0.0000 0.0000 0.0000 -35260.6907 0.0000 -35260.6907 -35260.6907 0.0000 -6305.7364 -6326.3275 104270.9078 -6305.7364 -6326.3275 PRESSURE: 702 -6471.61 225.645 -111.382 225.645 -6007.75 79.2638 -111.382 79.2638 -6434.32 GPRESSURE: 702 -6527.03 258.642 -104.098 279.365 -6003.37 104.833 -92.9345 96.6511 -6412.18 ENERGY: 702 1278.1828 886.9770 326.5596 0.0000 -42161.7134 4410.8804 0.0000 0.0000 0.0000 -35259.1137 0.0000 -35259.1137 -35259.1137 0.0000 -6304.5618 -6314.1924 104270.9078 -6304.5618 -6314.1924 LINE MINIMIZER BRACKET: DX 0.000577237 0.00115447 DU -5.74214 1.57698 DUDX -13708.9 -6177.22 8896.59 PRESSURE: 703 -6498.41 227.775 -110.29 227.775 -5995.7 95.8877 -110.29 95.8877 -6411.85 GPRESSURE: 703 -6545.51 245.011 -107.36 265.474 -6003.64 116.541 -102.138 111.951 -6414.72 ENERGY: 703 1270.8285 883.1494 326.5960 0.0000 -42150.5339 4407.8095 0.0000 0.0000 0.0000 -35262.1505 0.0000 -35262.1505 -35262.1505 0.0000 -6301.9877 -6321.2881 104270.9078 -6301.9877 -6321.2881 LINE MINIMIZER BRACKET: DX 0.000472707 0.000681767 DU -1.45978 3.03675 DUDX -6177.22 -8.24805 8896.59 LINE MINIMIZER REDUCING GRADIENT FROM 25637.2 TO 25.6372 PRESSURE: 704 -6543.93 243.845 -121.468 243.845 -6023.3 101.65 -121.468 101.65 -6408.99 GPRESSURE: 704 -6553.82 249.318 -118.109 269.211 -6007.41 117.637 -106.808 113.893 -6413.6 ENERGY: 704 1271.6450 882.7609 326.6434 0.0000 -42164.2549 4409.9957 0.0000 0.0000 0.0000 -35273.2098 0.0000 -35273.2098 -35273.2098 0.0000 -6325.4042 -6324.9466 104270.9078 -6325.4042 -6324.9466 PRESSURE: 705 -6596.41 260.217 -132.615 260.217 -6057.57 107.294 -132.615 107.294 -6413.35 GPRESSURE: 705 -6561.94 253.848 -128.82 273.183 -6010.88 118.642 -111.439 115.762 -6412.52 ENERGY: 705 1274.6697 883.3387 326.7042 0.0000 -42178.1387 4412.5098 0.0000 0.0000 0.0000 -35280.9163 0.0000 -35280.9163 -35280.9163 0.0000 -6355.7759 -6328.4475 104270.9078 -6355.7759 -6328.4475 PRESSURE: 706 -6721.99 293.8 -154.829 293.8 -6145.9 118.274 -154.829 118.274 -6443.79 GPRESSURE: 706 -6577.34 263.536 -150.13 281.799 -6016.68 120.461 -120.608 119.355 -6410.35 ENERGY: 706 1287.3920 887.3926 326.8656 0.0000 -42206.3768 4418.5537 0.0000 0.0000 0.0000 -35286.1728 0.0000 -35286.1728 -35286.1728 0.0000 -6437.2269 -6334.7919 104270.9078 -6437.2269 -6334.7919 PRESSURE: 707 -7055.04 364.153 -199.004 364.153 -6400.13 138.316 -199.004 138.316 -6591.61 GPRESSURE: 707 -6604.3 285.465 -192.326 301.735 -6022.32 122.721 -138.595 125.367 -6405.13 ENERGY: 707 1340.0276 907.0858 327.3469 0.0000 -42264.7034 4434.9640 0.0000 0.0000 0.0000 -35255.2791 0.0000 -35255.2791 -35255.2791 0.0000 -6682.2619 -6343.9121 104270.9078 -6682.2619 -6343.9121 LINE MINIMIZER BRACKET: DX 0.000993727 0.00198745 DU -5.25652 30.8937 DUDX -12116.9 1574.5 29694.6 PRESSURE: 708 -6706.2 289.886 -152.29 289.886 -6134.42 117.043 -152.29 117.043 -6438.84 GPRESSURE: 708 -6575.63 262.376 -147.698 280.758 -6016.09 120.271 -119.567 118.959 -6410.62 ENERGY: 708 1285.4784 886.7315 326.8444 0.0000 -42203.1061 4417.7902 0.0000 0.0000 0.0000 -35286.2615 0.0000 -35286.2615 -35286.2615 0.0000 -6426.4857 -6334.1124 104270.9078 -6426.4857 -6334.1124 LINE MINIMIZER BRACKET: DX 0.000879757 0.00011397 DU -5.3452 0.0886746 DUDX -12116.9 -6.20074 1574.5 LINE MINIMIZER REDUCING GRADIENT FROM 33637.7 TO 33.6377 PRESSURE: 709 -6630.46 290.989 -114.199 290.989 -6068.88 76.2396 -114.199 76.2396 -6428.8 GPRESSURE: 709 -6572.37 267.792 -135.534 285.039 -6003.3 88.4346 -99.681 73.0483 -6434.31 ENERGY: 709 1277.7393 883.3995 326.8971 0.0000 -42218.2494 4424.0565 0.0000 0.0000 0.0000 -35306.1571 0.0000 -35306.1571 -35306.1571 0.0000 -6376.0472 -6336.6604 104270.9078 -6376.0472 -6336.6604 PRESSURE: 710 -6591.11 292.121 -77.3489 292.121 -6038.98 34.415 -77.3489 34.415 -6454.67 GPRESSURE: 710 -6566.93 272.682 -122.964 288.868 -5989.61 56.1045 -79.5647 27.1441 -6457.44 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 1282.5365 884.3107 327.0303 0.0000 -42234.1453 4432.2423 0.0000 0.0000 0.0000 -35308.0254 0.0000 -35308.0254 -35308.0254 0.0000 -6361.5840 -6337.9928 104270.9078 -6361.5840 -6337.9928 PRESSURE: 711 -6620.29 294.693 -7.85265 294.693 -6083.55 -52.9277 -7.85265 -52.9277 -6613.48 GPRESSURE: 711 -6548.11 281.211 -96.7829 295.468 -5957.29 -10.4501 -38.8764 -65.0197 -6500.12 ENERGY: 711 1329.9352 898.8210 327.5416 0.0000 -42268.1724 4454.9196 0.0000 0.0000 0.0000 -35256.9549 0.0000 -35256.9549 -35256.9549 0.0000 -6439.1054 -6335.1735 104270.9078 -6439.1054 -6335.1735 LINE MINIMIZER BRACKET: DX 0.000858707 0.00171741 DU -1.86833 51.0705 DUDX -12701.8 8363.48 51331.5 PRESSURE: 712 -6602.4 291.655 -91.8231 291.655 -6046.6 51.1631 -91.8231 51.1631 -6440.1 GPRESSURE: 712 -6569.38 270.789 -128.005 287.389 -5995.17 69.0192 -87.5799 45.3836 -6448.34 ENERGY: 712 1279.1326 883.4420 326.9678 0.0000 -42227.7471 4428.7566 0.0000 0.0000 0.0000 -35309.4481 0.0000 -35309.4481 -35309.4481 0.0000 -6363.0334 -6337.6303 104270.9078 -6363.0334 -6337.6303 LINE MINIMIZER BRACKET: DX 0.000517991 0.000340717 DU -3.29096 1.42263 DUDX -12701.8 -17.3897 8363.48 LINE MINIMIZER REDUCING GRADIENT FROM 27135.7 TO 27.1357 PRESSURE: 713 -6541.85 290.015 -131.488 290.015 -5960.61 66.5948 -131.488 66.5948 -6396.73 GPRESSURE: 713 -6550.61 269.78 -135.667 272.408 -5972.94 84.1232 -107.527 70.9799 -6404.84 ENERGY: 713 1272.6185 879.2453 326.8302 0.0000 -42238.9169 4433.7772 0.0000 0.0000 0.0000 -35326.4457 0.0000 -35326.4457 -35326.4457 0.0000 -6299.7303 -6309.4646 104270.9078 -6299.7303 -6309.4646 PRESSURE: 714 -6510.96 289.55 -170.617 289.55 -5903.64 81.354 -170.617 81.354 -6384.62 GPRESSURE: 714 -6531.06 269.425 -143.229 258.47 -5949.37 98.2599 -127.399 95.8175 -6360.64 ENERGY: 714 1278.8674 878.5411 326.7514 0.0000 -42250.7042 4440.3353 0.0000 0.0000 0.0000 -35326.2090 0.0000 -35326.2090 -35326.2090 0.0000 -6266.4066 -6280.3599 104270.9078 -6266.4066 -6280.3599 LINE MINIMIZER BRACKET: DX 0.000943503 0.000943503 DU -16.9976 0.236725 DUDX -27135.7 -8905.04 9412.11 PRESSURE: 715 -6523.13 289.654 -150.566 289.654 -5929.31 73.8889 -150.566 73.8889 -6386.95 GPRESSURE: 715 -6541.21 269.536 -139.335 265.51 -5961.67 91.1456 -117.177 83.1804 -6383.46 ENERGY: 715 1274.0629 878.4671 326.7845 0.0000 -42244.5725 4436.7690 0.0000 0.0000 0.0000 -35328.4890 0.0000 -35328.4890 -35328.4890 0.0000 -6279.7963 -6295.4485 104270.9078 -6279.7963 -6295.4485 LINE MINIMIZER BRACKET: DX 0.000458824 0.000484679 DU -2.0433 2.28002 DUDX -8905.04 -12.1974 9412.11 LINE MINIMIZER REDUCING GRADIENT FROM 27491.3 TO 27.4913 PRESSURE: 716 -6559.02 283.863 -134.014 283.863 -5957.15 69.6295 -134.014 69.6295 -6404.04 GPRESSURE: 716 -6566.16 268.774 -130.275 260.477 -5966.48 79.8172 -109.303 78.5947 -6395.65 ENERGY: 716 1274.8715 876.5611 326.6930 0.0000 -42256.9189 4439.6770 0.0000 0.0000 0.0000 -35339.1164 0.0000 -35339.1164 -35339.1164 0.0000 -6306.7381 -6309.4322 104270.9078 -6306.7381 -6309.4322 PRESSURE: 717 -6602.2 278.271 -117.811 278.271 -5992.18 65.0766 -117.811 65.0766 -6427.9 GPRESSURE: 717 -6590.82 268.011 -121.445 255.544 -5970.94 68.4022 -101.669 73.8909 -6407.61 ENERGY: 717 1278.0449 875.6747 326.6141 0.0000 -42269.4298 4442.9585 0.0000 0.0000 0.0000 -35346.1375 0.0000 -35346.1375 -35346.1375 0.0000 -6340.7609 -6323.1231 104270.9078 -6340.7609 -6323.1231 PRESSURE: 718 -6709.99 267.651 -86.45 267.651 -6083.46 55.0597 -86.45 55.0597 -6496.01 GPRESSURE: 718 -6638.87 266.473 -104.51 245.983 -5978.5 45.3294 -87.1401 64.1727 -6430.73 ENERGY: 718 1291.5166 876.9575 326.4956 0.0000 -42294.9132 4450.6810 0.0000 0.0000 0.0000 -35349.2626 0.0000 -35349.2626 -35349.2626 0.0000 -6429.8187 -6349.3676 104270.9078 -6429.8187 -6349.3676 PRESSURE: 719 -7010.41 248.571 -27.9443 248.571 -6349.4 30.7238 -27.9443 30.7238 -6713.31 GPRESSURE: 719 -6728.96 263.474 -73.7384 228.194 -5986.8 -2.04313 -61.2017 43.2243 -6472.49 ENERGY: 719 1347.3628 891.7083 326.4230 0.0000 -42347.6702 4471.0726 0.0000 0.0000 0.0000 -35311.1035 0.0000 -35311.1035 -35311.1035 0.0000 -6691.0389 -6396.0819 104270.9078 -6691.0389 -6396.0819 LINE MINIMIZER BRACKET: DX 0.000904917 0.00180983 DU -3.12503 38.159 DUDX -11502 4650.15 37720.4 PRESSURE: 720 -6676.13 270.614 -95.3058 270.614 -6054.42 58.0653 -95.3058 58.0653 -6473.71 GPRESSURE: 720 -6625.25 266.907 -109.27 248.676 -5976.56 51.9846 -91.2064 67.0061 -6424.23 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 1286.6760 876.1730 326.5241 0.0000 -42287.5411 4448.3037 0.0000 0.0000 0.0000 -35349.8642 0.0000 -35349.8642 -35349.8642 0.0000 -6401.4207 -6342.0165 104270.9078 -6401.4207 -6342.0165 LINE MINIMIZER BRACKET: DX 0.000645278 0.00025964 DU -3.72669 0.601654 DUDX -11502 -4.89712 4650.15 LINE MINIMIZER REDUCING GRADIENT FROM 26659.8 TO 26.6598 PRESSURE: 721 -6680.04 257.501 -104.244 257.501 -6042.44 84.3715 -104.244 84.3715 -6517.98 GPRESSURE: 721 -6599.91 271.157 -104.159 249.998 -5954.58 63.9918 -97.5973 92.3066 -6431.21 ENERGY: 721 1286.9591 875.5015 326.3679 0.0000 -42309.4774 4454.3453 0.0000 0.0000 0.0000 -35366.3036 0.0000 -35366.3036 -35366.3036 0.0000 -6413.4872 -6328.5675 104270.9078 -6413.4872 -6328.5675 PRESSURE: 722 -6712.04 245.295 -112.916 245.295 -6057.08 110.197 -112.916 110.197 -6591.03 GPRESSURE: 722 -6573.23 275.178 -99.1341 251.127 -5932.32 75.5863 -104.127 117.236 -6438.09 ENERGY: 722 1297.2078 879.0121 326.2696 0.0000 -42331.9287 4461.7380 0.0000 0.0000 0.0000 -35367.7012 0.0000 -35367.7012 -35367.7012 0.0000 -6453.3833 -6314.5483 104270.9078 -6453.3833 -6314.5483 PRESSURE: 723 -6859.61 223.263 -129.574 223.263 -6164.83 159.976 -129.574 159.976 -6823.09 GPRESSURE: 723 -6514.63 282.336 -89.6798 252.632 -5885.92 97.6764 -118.005 166.027 -6450.45 ENERGY: 723 1348.1450 898.5580 326.2439 0.0000 -42378.3233 4480.8697 0.0000 0.0000 0.0000 -35324.5066 0.0000 -35324.5066 -35324.5066 0.0000 -6615.8448 -6283.6679 104270.9078 -6615.8448 -6283.6679 LINE MINIMIZER BRACKET: DX 0.000897061 0.00179412 DU -1.39752 43.1945 DUDX -9974.68 6901.9 41458.9 PRESSURE: 724 -6695.63 250.176 -109.421 250.176 -6047.92 99.725 -109.421 99.725 -6557.77 GPRESSURE: 724 -6584.32 273.575 -101.18 250.697 -5941.45 70.9035 -101.451 107.108 -6435.32 ENERGY: 724 1291.8166 877.0753 326.3027 0.0000 -42322.7112 4458.5549 0.0000 0.0000 0.0000 -35368.9618 0.0000 -35368.9618 -35368.9618 0.0000 -6433.7705 -6320.3633 104270.9078 -6433.7705 -6320.3633 LINE MINIMIZER BRACKET: DX 0.000531128 0.000365933 DU -2.65811 1.26059 DUDX -9974.68 -9.255 6901.9 LINE MINIMIZER REDUCING GRADIENT FROM 23141.5 TO 23.1415 PRESSURE: 725 -6604.02 247.246 -86.3061 247.246 -5974.48 107.971 -86.3061 107.971 -6457.13 GPRESSURE: 725 -6562.6 254.758 -88.0232 242.473 -5932.15 84.6138 -89.735 114.751 -6424.75 ENERGY: 725 1283.3988 875.0269 326.1694 0.0000 -42333.1588 4463.3583 0.0000 0.0000 0.0000 -35385.2053 0.0000 -35385.2053 -35385.2053 0.0000 -6345.2104 -6306.5013 104270.9078 -6345.2104 -6306.5013 PRESSURE: 726 -6534.98 244.49 -63.2976 244.49 -5923.3 115.258 -63.2976 115.258 -6380.35 GPRESSURE: 726 -6539.83 236.094 -75.3686 234.106 -5921.35 98.0506 -78.53 121.927 -6413.64 ENERGY: 726 1282.5871 875.4469 326.0785 0.0000 -42344.0061 4469.2753 0.0000 0.0000 0.0000 -35390.6183 0.0000 -35390.6183 -35390.6183 0.0000 -6279.5437 -6291.6072 104270.9078 -6279.5437 -6291.6072 PRESSURE: 727 -6463.84 239.728 -17.5758 239.728 -5886.52 126.866 -17.5758 126.866 -6298.07 GPRESSURE: 727 -6490.11 199.448 -51.6344 217.21 -5894.45 124.282 -57.7225 135.035 -6388.99 ENERGY: 727 1303.6420 883.6971 326.0207 0.0000 -42366.8594 4484.6795 0.0000 0.0000 0.0000 -35368.8200 0.0000 -35368.8200 -35368.8200 0.0000 -6216.1449 -6257.8506 104270.9078 -6216.1449 -6257.8506 LINE MINIMIZER BRACKET: DX 0.000936077 0.00187215 DU -5.41306 21.7983 DUDX -11565.1 14.4101 23337.8 PRESSURE: 728 -6540.88 244.758 -65.5883 244.758 -5927.43 114.561 -65.5883 114.561 -6386.96 GPRESSURE: 728 -6542.17 237.953 -76.6035 234.95 -5922.51 96.7058 -79.6216 121.216 -6414.78 ENERGY: 728 1282.3274 875.2938 326.0857 0.0000 -42342.9045 4468.6320 0.0000 0.0000 0.0000 -35390.5657 0.0000 -35390.5657 -35390.5657 0.0000 -6285.0894 -6293.1535 104270.9078 -6285.0894 -6293.1535 LINE MINIMIZER BRACKET: DX 9.36077e-05 0.00187215 DU -0.0526628 21.7983 DUDX -1144.75 14.4101 23337.8 PRESSURE: 729 -6535.55 244.519 -63.5285 244.519 -5923.7 115.184 -63.5285 115.184 -6381 GPRESSURE: 729 -6540.06 236.282 -75.4937 234.193 -5921.46 97.9113 -78.641 121.851 -6413.75 ENERGY: 729 1282.5577 875.4305 326.0792 0.0000 -42343.8945 4469.2105 0.0000 0.0000 0.0000 -35390.6166 0.0000 -35390.6166 -35390.6166 0.0000 -6280.0819 -6291.7563 104270.9078 -6280.0819 -6291.7563 LINE MINIMIZER BRACKET: DX 9.36077e-06 0.00187215 DU -0.00169381 21.7983 DUDX -101.519 14.4101 23337.8 PRESSURE: 730 -6535.03 244.493 -63.3207 244.493 -5923.34 115.252 -63.3207 115.252 -6380.42 GPRESSURE: 730 -6539.85 236.112 -75.3811 234.115 -5921.37 98.0373 -78.5411 121.92 -6413.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 1282.5841 875.4452 326.0786 0.0000 -42343.9950 4469.2688 0.0000 0.0000 0.0000 -35390.6183 0.0000 -35390.6183 -35390.6183 0.0000 -6279.5978 -6291.6224 104270.9078 -6279.5978 -6291.6224 LINE MINIMIZER BRACKET: DX 9.36077e-07 0.00187215 DU -4.98882e-05 21.7983 DUDX 2.81545 14.4101 23337.8 PRESSURE: 731 -6534.98 244.49 -63.2976 244.49 -5923.3 115.258 -63.2976 115.258 -6380.35 GPRESSURE: 731 -6539.83 236.094 -75.3686 234.106 -5921.35 98.0506 -78.53 121.927 -6413.64 ENERGY: 731 1282.5871 875.4469 326.0785 0.0000 -42344.0061 4469.2753 0.0000 0.0000 0.0000 -35390.6183 0.0000 -35390.6183 -35390.6183 0.0000 -6279.5437 -6291.6072 104270.9078 -6279.5437 -6291.6072 LINE MINIMIZER REDUCING GRADIENT FROM 33935.6 TO 33.9356 PRESSURE: 732 -6561.82 242.037 -51.7802 242.037 -5955.3 107.453 -51.7802 107.453 -6403.21 GPRESSURE: 732 -6533.32 235.15 -66.6878 246.715 -5933.92 103.945 -69.1492 122.119 -6413.51 ENERGY: 732 1282.3920 876.8408 325.9034 0.0000 -42371.1743 4476.9806 0.0000 0.0000 0.0000 -35409.0575 0.0000 -35409.0575 -35409.0575 0.0000 -6306.7767 -6293.5850 104270.9078 -6306.7767 -6293.5850 PRESSURE: 733 -6620.79 240.586 -39.3462 240.586 -6019.45 98.5127 -39.3462 98.5127 -6459.35 GPRESSURE: 733 -6524.15 233.934 -58.0147 259.054 -5944.22 109.38 -59.6827 121.637 -6412.28 ENERGY: 733 1292.1409 881.6185 325.7714 0.0000 -42398.8828 4486.3349 0.0000 0.0000 0.0000 -35413.0171 0.0000 -35413.0171 -35413.0171 0.0000 -6366.5298 -6293.5492 104270.9078 -6366.5298 -6293.5492 PRESSURE: 734 -6834.37 240.378 -11.7765 240.378 -6242.37 77.1942 -11.7765 77.1942 -6670.87 GPRESSURE: 734 -6496.37 230.63 -40.846 282.856 -5956.67 118.994 -40.6166 118.751 -6404.83 ENERGY: 734 1342.0914 901.3931 325.6326 0.0000 -42455.8821 4510.4339 0.0000 0.0000 0.0000 -35376.3312 0.0000 -35376.3312 -35376.3312 0.0000 -6582.5386 -6285.9589 104270.9078 -6582.5386 -6285.9589 LINE MINIMIZER BRACKET: DX 0.00075425 0.0015085 DU -3.95965 36.686 DUDX -14891.4 4466.1 44531.1 PRESSURE: 735 -6604.42 240.834 -42.2917 240.834 -6001.89 100.655 -42.2917 100.655 -6443.5 GPRESSURE: 735 -6526.53 234.239 -60.0122 256.242 -5942.07 108.156 -61.8712 121.793 -6412.67 ENERGY: 735 1289.0138 880.2201 325.7979 0.0000 -42392.4682 4484.0336 0.0000 0.0000 0.0000 -35413.4027 0.0000 -35413.4027 -35413.4027 0.0000 -6349.9365 -6293.7583 104270.9078 -6349.9365 -6293.7583 LINE MINIMIZER BRACKET: DX 0.000580897 0.000173353 DU -4.34524 0.38559 DUDX -14891.4 -15.8919 4466.1 LINE MINIMIZER REDUCING GRADIENT FROM 23547.2 TO 23.5472 PRESSURE: 736 -6595.92 226.101 -43.278 226.101 -6035.34 118.824 -43.278 118.824 -6461.63 GPRESSURE: 736 -6518.39 222.84 -61.6064 257.856 -5957.19 117.041 -58.1331 126.749 -6393.85 ENERGY: 736 1291.0490 882.5860 325.7587 0.0000 -42415.7100 4489.1906 0.0000 0.0000 0.0000 -35427.1257 0.0000 -35427.1257 -35427.1257 0.0000 -6364.2959 -6289.8104 104270.9078 -6364.2959 -6289.8104 PRESSURE: 737 -6611.51 212.622 -42.936 212.622 -6094.14 135.534 -42.936 135.534 -6506.48 GPRESSURE: 737 -6509.54 212.135 -63.0913 260.119 -5972.08 125.561 -54.1778 131.33 -6374.34 ENERGY: 737 1304.1590 887.9515 325.7619 0.0000 -42439.3304 4495.5107 0.0000 0.0000 0.0000 -35425.9472 0.0000 -35425.9472 -35425.9472 0.0000 -6404.0429 -6285.3224 104270.9078 -6404.0429 -6285.3224 LINE MINIMIZER BRACKET: DX 0.000898251 0.000898251 DU -13.723 1.17847 DUDX -23547.2 -6992.61 9617.41 PRESSURE: 738 -6599.59 220.298 -43.3062 220.298 -6057 126.044 -43.3062 126.044 -6477.29 GPRESSURE: 738 -6514.8 218.27 -62.2564 258.753 -5963.48 120.678 -56.505 128.728 -6385.76 ENERGY: 738 1295.2187 884.4795 325.7550 0.0000 -42425.6115 4491.7066 0.0000 0.0000 0.0000 -35428.4518 0.0000 -35428.4518 -35428.4518 0.0000 -6377.9580 -6288.0106 104270.9078 -6377.9580 -6288.0106 LINE MINIMIZER BRACKET: DX 0.000378172 0.000520079 DU -1.32604 2.50451 DUDX -6992.61 -8.59952 9617.41 LINE MINIMIZER REDUCING GRADIENT FROM 23648.2 TO 23.6482 PRESSURE: 739 -6555.05 222.264 -38.2009 222.264 -6021.93 125.19 -38.2009 125.19 -6453.97 GPRESSURE: 739 -6512.45 213.353 -57.2607 257.167 -5960.19 123.518 -45.7044 125.608 -6389.61 ENERGY: 739 1291.6750 883.2576 325.7205 0.0000 -42431.4529 4493.3062 0.0000 0.0000 0.0000 -35437.4937 0.0000 -35437.4937 -35437.4937 0.0000 -6343.6514 -6287.4163 104270.9078 -6343.6514 -6287.4163 PRESSURE: 740 -6516.06 224.367 -32.8322 224.367 -5992.3 124.196 -32.8322 124.196 -6436.64 GPRESSURE: 740 -6509.74 208.466 -52.2172 255.629 -5956.48 126.409 -34.8487 122.492 -6393.33 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 1289.6417 882.6750 325.6933 0.0000 -42437.3977 4495.1786 0.0000 0.0000 0.0000 -35444.2090 0.0000 -35444.2090 -35444.2090 0.0000 -6315.0005 -6286.5163 104270.9078 -6315.0005 -6286.5163 PRESSURE: 741 -6454.78 228.922 -21.3657 228.922 -5949.25 121.759 -21.3657 121.759 -6419.7 GPRESSURE: 741 -6503.3 198.747 -42.0144 252.669 -5947.67 132.338 -13.0267 116.27 -6400.15 ENERGY: 741 1290.0875 883.4311 325.6609 0.0000 -42449.5938 4499.7647 0.0000 0.0000 0.0000 -35450.6497 0.0000 -35450.6497 -35450.6497 0.0000 -6274.5799 -6283.7079 104270.9078 -6274.5799 -6283.7079 PRESSURE: 742 -6397.78 239.135 4.40675 239.135 -5927.29 115.016 4.40675 115.016 -6456.7 GPRESSURE: 742 -6484.96 179.308 -21.0383 246.999 -5924.01 144.899 31.1366 103.964 -6410.9 ENERGY: 742 1308.9972 892.6512 325.6830 0.0000 -42475.1772 4512.4856 0.0000 0.0000 0.0000 -35435.3602 0.0000 -35435.3602 -35435.3602 0.0000 -6260.5923 -6273.2915 104270.9078 -6260.5923 -6273.2915 LINE MINIMIZER BRACKET: DX 0.000863471 0.00172694 DU -6.44068 15.2895 DUDX -12857 -2041.83 19825.2 PRESSURE: 743 -6445.16 229.898 -18.9696 229.898 -5943.24 121.195 -18.9696 121.195 -6419.16 GPRESSURE: 743 -6501.81 196.823 -39.9658 252.105 -5945.69 133.547 -8.65476 115.025 -6401.41 ENERGY: 743 1290.8971 883.8901 325.6579 0.0000 -42452.0818 4500.8199 0.0000 0.0000 0.0000 -35450.8168 0.0000 -35450.8168 -35450.8168 0.0000 -6269.1852 -6282.9721 104270.9078 -6269.1852 -6282.9721 LINE MINIMIZER BRACKET: DX 0.000172694 0.00155425 DU -0.167087 15.4566 DUDX -2041.83 127.739 19825.2 PRESSURE: 744 -6446.08 229.799 -19.2166 229.799 -5943.8 121.253 -19.2166 121.253 -6419.18 GPRESSURE: 744 -6501.96 197.015 -40.1768 252.161 -5945.9 133.426 -9.09816 115.151 -6401.3 ENERGY: 744 1290.8054 883.8396 325.6581 0.0000 -42451.8329 4500.7123 0.0000 0.0000 0.0000 -35450.8175 0.0000 -35450.8175 -35450.8175 0.0000 -6269.6871 -6283.0511 104270.9078 -6269.6871 -6283.0511 LINE MINIMIZER BRACKET: DX 0.000155425 1.72694e-05 DU -0.167815 0.000728286 DUDX -2041.83 -89.3506 127.739 PRESSURE: 745 -6445.76 229.833 -19.1346 229.833 -5943.61 121.233 -19.1346 121.233 -6419.17 GPRESSURE: 745 -6501.91 196.95 -40.1071 252.142 -5945.83 133.467 -8.94948 115.108 -6401.33 ENERGY: 745 1290.8363 883.8566 325.6580 0.0000 -42451.9166 4500.7488 0.0000 0.0000 0.0000 -35450.8169 0.0000 -35450.8169 -35450.8169 0.0000 -6269.5120 -6283.0205 104270.9078 -6269.5120 -6283.0205 LINE MINIMIZER BRACKET: DX 0.000155425 5.86604e-06 DU -0.167815 0.000613031 DUDX -2041.83 -89.3506 -15.6202 PRESSURE: 746 -6446.08 229.799 -19.2166 229.799 -5943.8 121.253 -19.2166 121.253 -6419.18 GPRESSURE: 746 -6501.96 197.015 -40.1768 252.161 -5945.9 133.426 -9.09816 115.151 -6401.3 ENERGY: 746 1290.8054 883.8396 325.6581 0.0000 -42451.8329 4500.7123 0.0000 0.0000 0.0000 -35450.8175 0.0000 -35450.8175 -35450.8175 0.0000 -6269.6871 -6283.0511 104270.9078 -6269.6871 -6283.0511 LINE MINIMIZER REDUCING GRADIENT FROM 27104.2 TO 27.1042 PRESSURE: 747 -6485.83 232.078 -45.4183 232.078 -5946.6 121.987 -45.4183 121.987 -6372.63 GPRESSURE: 747 -6501.69 204.392 -56.0664 254.137 -5953.25 142.96 -27.8136 135.709 -6379.47 ENERGY: 747 1287.8393 884.3817 325.5371 0.0000 -42469.2532 4505.9468 0.0000 0.0000 0.0000 -35465.5483 0.0000 -35465.5483 -35465.5483 0.0000 -6268.3518 -6278.1351 104270.9078 -6268.3518 -6278.1351 PRESSURE: 748 -6551.21 234.169 -70.7669 234.169 -5973.71 121.402 -70.7669 121.402 -6354.9 GPRESSURE: 748 -6499.85 211.351 -72.2901 255.803 -5958.96 152.545 -46.6129 156.134 -6357.57 ENERGY: 748 1294.6938 887.7841 325.4554 0.0000 -42487.1589 4512.5369 0.0000 0.0000 0.0000 -35466.6888 0.0000 -35466.6888 -35466.6888 0.0000 -6293.2724 -6272.1274 104270.9078 -6293.2724 -6272.1274 PRESSURE: 749 -6758.75 237.514 -119.261 237.514 -6099.98 116.051 -119.261 116.051 -6405.45 GPRESSURE: 749 -6491.06 223.853 -105.893 258.118 -5964.65 171.825 -84.6964 196.536 -6312.72 ENERGY: 749 1338.1299 903.1837 325.4120 0.0000 -42524.4584 4530.0281 0.0000 0.0000 0.0000 -35427.7047 0.0000 -35427.7047 -35427.7047 0.0000 -6421.3928 -6256.1418 104270.9078 -6421.3928 -6256.1418 LINE MINIMIZER BRACKET: DX 0.000792669 0.00158534 DU -1.14041 38.9841 DUDX -10029.7 7170.55 42164.5 PRESSURE: 750 -6520.88 233.298 -60.3193 233.298 -5959.47 121.84 -60.3193 121.84 -6358.81 GPRESSURE: 750 -6500.83 208.479 -65.5015 255.121 -5956.78 148.577 -38.78 147.676 -6366.73 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 1290.6430 886.0195 325.4846 0.0000 -42479.6443 4509.6242 0.0000 0.0000 0.0000 -35467.8730 0.0000 -35467.8730 -35467.8730 0.0000 -6279.7182 -6274.7780 104270.9078 -6279.7182 -6274.7780 LINE MINIMIZER BRACKET: DX 0.000462566 0.000330103 DU -2.3247 1.18429 DUDX -10029.7 -10.9557 7170.55 LINE MINIMIZER REDUCING GRADIENT FROM 19641.8 TO 19.6418 WRITING COORDINATES TO DCD FILE AT STEP 750 PRESSURE: 751 -6534.18 218.295 -50.0405 218.295 -5959.92 120.411 -50.0405 120.411 -6370.21 GPRESSURE: 751 -6497.04 209.942 -55.9479 252.178 -5932.85 135.864 -40.9779 143.052 -6365.18 ENERGY: 751 1291.5929 884.3566 325.7099 0.0000 -42497.0916 4513.9875 0.0000 0.0000 0.0000 -35481.4447 0.0000 -35481.4447 -35481.4447 0.0000 -6288.1023 -6265.0240 104270.9078 -6288.1023 -6265.0240 PRESSURE: 752 -6567.05 203.635 -39.8379 203.635 -5978.41 118.522 -39.8379 118.522 -6401.49 GPRESSURE: 752 -6492.96 211.256 -46.2996 249.048 -5907.58 123.18 -42.9845 138.359 -6363.14 ENERGY: 752 1298.1824 885.1245 325.9674 0.0000 -42514.9234 4519.2924 0.0000 0.0000 0.0000 -35486.3568 0.0000 -35486.3568 -35486.3568 0.0000 -6315.6486 -6254.5594 104270.9078 -6315.6486 -6254.5594 PRESSURE: 753 -6691.11 175.271 -19.7451 175.271 -6069 113.192 -19.7451 113.192 -6522.88 GPRESSURE: 753 -6483.32 213.404 -26.6558 242.189 -5852.53 97.8521 -46.3493 128.715 -6356.68 ENERGY: 753 1328.2965 893.9905 326.5771 0.0000 -42551.7259 4532.8998 0.0000 0.0000 0.0000 -35469.9619 0.0000 -35469.9619 -35469.9619 0.0000 -6427.6663 -6230.8430 104270.9078 -6427.6663 -6230.8430 LINE MINIMIZER BRACKET: DX 0.000911162 0.00182232 DU -4.91207 16.3949 DUDX -10152.7 -620.788 18670.9 PRESSURE: 754 -6575.96 200.751 -37.8202 200.751 -5984.28 118.091 -37.8202 118.091 -6410.12 GPRESSURE: 754 -6492.09 211.51 -44.3696 248.407 -5902.37 120.651 -43.3719 137.416 -6362.65 ENERGY: 754 1300.1767 885.5706 326.0227 0.0000 -42518.5367 4520.4700 0.0000 0.0000 0.0000 -35486.2968 0.0000 -35486.2968 -35486.2968 0.0000 -6323.4511 -6252.3727 104270.9078 -6323.4511 -6252.3727 LINE MINIMIZER BRACKET: DX 0.000911162 0.000182232 DU -4.91207 0.0600006 DUDX -10152.7 -620.788 1292.95 PRESSURE: 755 -6569.87 202.686 -39.1808 202.686 -5980.25 118.389 -39.1808 118.389 -6404.22 GPRESSURE: 755 -6492.68 211.335 -45.6722 248.834 -5905.89 122.36 -43.1144 138.056 -6362.98 ENERGY: 755 1298.8091 885.2595 325.9853 0.0000 -42516.1022 4519.6728 0.0000 0.0000 0.0000 -35486.3755 0.0000 -35486.3755 -35486.3755 0.0000 -6318.1140 -6253.8485 104270.9078 -6318.1140 -6253.8485 LINE MINIMIZER BRACKET: DX 5.95383e-05 0.000122694 DU -0.0187304 0.078731 DUDX -620.788 4.15106 1292.95 LINE MINIMIZER REDUCING GRADIENT FROM 28486 TO 28.486 PRESSURE: 756 -6582.89 226.515 -71.3245 226.515 -5947.64 121.986 -71.3245 121.986 -6384.26 GPRESSURE: 756 -6497.23 228.633 -49.5767 257.221 -5880.54 119.973 -61.7666 145.978 -6326.5 ENERGY: 756 1294.7084 882.7150 326.4220 0.0000 -42530.5875 4525.6487 0.0000 0.0000 0.0000 -35501.0935 0.0000 -35501.0935 -35501.0935 0.0000 -6304.9295 -6234.7561 104270.9078 -6304.9295 -6234.7561 PRESSURE: 757 -6622.66 250.482 -104.266 250.482 -5940.68 125.369 -104.266 125.369 -6391.56 GPRESSURE: 757 -6500.45 245.786 -53.9638 265.418 -5853.56 117.486 -80.5948 153.667 -6288.32 ENERGY: 757 1299.4698 882.8941 326.8934 0.0000 -42545.5789 4533.0001 0.0000 0.0000 0.0000 -35503.3215 0.0000 -35503.3215 -35503.3215 0.0000 -6318.3014 -6214.1103 104270.9078 -6318.3014 -6214.1103 PRESSURE: 758 -6782.26 298.534 -172.468 298.534 -6003.24 131.01 -172.468 131.01 -6486.86 GPRESSURE: 758 -6502.25 279.396 -63.9728 280.997 -5794.07 112.017 -118.555 168.103 -6205.67 ENERGY: 758 1336.0612 891.3641 327.9395 0.0000 -42577.1195 4552.1387 0.0000 0.0000 0.0000 -35469.6160 0.0000 -35469.6160 -35469.6160 0.0000 -6424.1189 -6167.3280 104270.9078 -6424.1189 -6167.3280 LINE MINIMIZER BRACKET: DX 0.000734276 0.00146855 DU -2.22804 33.7055 DUDX -11582.1 5527.95 40589.6 PRESSURE: 759 -6606.89 242.732 -93.5411 242.732 -5940.14 124.331 -93.5411 124.331 -6386.23 GPRESSURE: 759 -6499.55 240.267 -52.4929 262.793 -5862.46 118.326 -74.4964 151.237 -6300.84 ENERGY: 759 1296.9578 882.5395 326.7375 0.0000 -42540.6823 4530.4723 0.0000 0.0000 0.0000 -35503.9753 0.0000 -35503.9753 -35503.9753 0.0000 -6311.0847 -6220.9511 104270.9078 -6311.0847 -6220.9511 LINE MINIMIZER BRACKET: DX 0.000497246 0.00023703 DU -2.8818 0.653759 DUDX -11582.1 -21.2151 5527.95 LINE MINIMIZER REDUCING GRADIENT FROM 21537.4 TO 21.5374 PRESSURE: 760 -6546.01 239.172 -92.224 239.172 -5896.22 107.615 -92.224 107.615 -6297.07 GPRESSURE: 760 -6512.07 235.39 -58.123 250.091 -5856.56 101.907 -77.5002 130.833 -6277.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 1290.1682 878.0337 326.9965 0.0000 -42548.2804 4535.9468 0.0000 0.0000 0.0000 -35517.1352 0.0000 -35517.1352 -35517.1352 0.0000 -6246.4339 -6215.2390 104270.9078 -6246.4339 -6215.2390 PRESSURE: 761 -6505.22 234.862 -91.1251 234.862 -5871.93 90.5371 -91.1251 90.5371 -6229.88 GPRESSURE: 761 -6523.56 230.112 -63.6041 237.008 -5849.27 85.5796 -80.0674 110.517 -6252.02 ENERGY: 761 1289.9000 876.1213 327.2842 0.0000 -42556.2532 4542.4946 0.0000 0.0000 0.0000 -35520.4530 0.0000 -35520.4530 -35520.4530 0.0000 -6202.3431 -6208.2841 104270.9078 -6202.3431 -6208.2841 PRESSURE: 762 -6483.35 223.929 -89.7778 223.929 -5881.77 54.9918 -89.7778 54.9918 -6160.96 GPRESSURE: 762 -6542.72 218.303 -74.0903 209.565 -5830.02 53.0238 -83.8059 70.0012 -6197.55 ENERGY: 762 1308.9493 880.0326 327.9467 0.0000 -42573.3452 4559.0034 0.0000 0.0000 0.0000 -35497.4132 0.0000 -35497.4132 -35497.4132 0.0000 -6175.3595 -6190.0940 104270.9078 -6175.3595 -6190.0940 LINE MINIMIZER BRACKET: DX 0.000839174 0.00167835 DU -3.31784 23.0399 DUDX -9823.65 1917.24 25599.4 PRESSURE: 763 -6510.51 235.62 -91.288 235.62 -5874.57 93.3532 -91.288 93.3532 -6239.36 GPRESSURE: 763 -6521.76 231.002 -62.7188 239.173 -5850.57 88.241 -79.679 113.83 -6256.21 ENERGY: 763 1289.4986 876.2568 327.2353 0.0000 -42554.9262 4541.3503 0.0000 0.0000 0.0000 -35520.5852 0.0000 -35520.5852 -35520.5852 0.0000 -6208.1455 -6209.5137 104270.9078 -6208.1455 -6209.5137 LINE MINIMIZER BRACKET: DX 0.000702152 0.000137022 DU -3.45005 0.132213 DUDX -9823.65 -2.95604 1917.24 LINE MINIMIZER REDUCING GRADIENT FROM 23117.7 TO 23.1177 PRESSURE: 764 -6532.99 233.39 -85.6565 233.39 -5863.82 101.311 -85.6565 101.311 -6267.32 GPRESSURE: 764 -6503.87 231.374 -60.0974 230.438 -5824.02 104.056 -76.3068 118.136 -6254.79 ENERGY: 764 1291.2636 875.9096 327.2526 0.0000 -42575.7742 4547.4500 0.0000 0.0000 0.0000 -35533.8984 0.0000 -35533.8984 -35533.8984 0.0000 -6221.3734 -6194.2241 104270.9078 -6221.3734 -6194.2241 PRESSURE: 765 -6576.6 231.958 -79.8737 231.958 -5873.82 109.245 -79.8737 109.245 -6317.98 GPRESSURE: 765 -6484.36 231.933 -57.9501 221.88 -5796.11 119.993 -73.1989 122.551 -6252.93 ENERGY: 765 1299.6076 878.0211 327.2989 0.0000 -42597.0144 4554.6807 0.0000 0.0000 0.0000 -35537.4061 0.0000 -35537.4061 -35537.4061 0.0000 -6256.1316 -6177.7998 104270.9078 -6256.1316 -6177.7998 PRESSURE: 766 -6727.22 231.618 -67.5349 231.618 -5955.8 124.725 -67.5349 124.725 -6486.44 GPRESSURE: 766 -6440.05 233.786 -54.7495 205.418 -5735.85 152.214 -67.4166 131.721 -6247.02 ENERGY: 766 1336.3042 889.5552 327.4827 0.0000 -42640.6846 4572.7252 0.0000 0.0000 0.0000 -35514.6172 0.0000 -35514.6172 -35514.6172 0.0000 -6389.8178 -6140.9749 104270.9078 -6389.8178 -6140.9749 LINE MINIMIZER BRACKET: DX 0.000786619 0.00157324 DU -3.50768 22.7889 DUDX -10706.3 1802.9 27271 PRESSURE: 767 -6569.01 232.114 -80.7084 232.114 -5871.1 108.106 -80.7084 108.106 -6309.3 GPRESSURE: 767 -6487.26 231.84 -58.2225 223.103 -5800.21 117.69 -73.6237 121.908 -6253.24 ENERGY: 767 1297.9990 877.5663 327.2904 0.0000 -42593.9319 4553.5684 0.0000 0.0000 0.0000 -35537.5078 0.0000 -35537.5078 -35537.5078 0.0000 -6249.8025 -6180.2366 104270.9078 -6249.8025 -6180.2366 LINE MINIMIZER BRACKET: DX 0.000673382 0.000113237 DU -3.60945 0.101764 DUDX -10706.3 -5.36442 1802.9 LINE MINIMIZER REDUCING GRADIENT FROM 19684.6 TO 19.6846 PRESSURE: 768 -6600.77 245.627 -84.0086 245.627 -5892.9 105.854 -84.0086 105.854 -6298.08 GPRESSURE: 768 -6502.75 241.363 -58.227 227.683 -5822.59 119.169 -68.7615 119.55 -6247.87 ENERGY: 768 1299.4078 877.8309 327.1990 0.0000 -42613.4377 4559.4299 0.0000 0.0000 0.0000 -35549.5703 0.0000 -35549.5703 -35549.5703 0.0000 -6263.9162 -6191.0695 104270.9078 -6263.9162 -6191.0695 PRESSURE: 769 -6650.69 260.172 -87.0926 260.172 -5932.9 103.532 -87.0926 103.532 -6306.08 GPRESSURE: 769 -6516.73 251.387 -58.0119 232.79 -5844.13 120.6 -63.6201 116.935 -6241.8 ENERGY: 769 1307.1784 879.9540 327.1323 0.0000 -42633.2490 4566.2038 0.0000 0.0000 0.0000 -35552.7805 0.0000 -35552.7805 -35552.7805 0.0000 -6296.5566 -6200.8845 104270.9078 -6296.5566 -6200.8845 PRESSURE: 770 -6804.89 292.33 -92.5023 292.33 -6067.4 98.2719 -92.5023 98.2719 -6379.4 GPRESSURE: 770 -6539.91 272.931 -56.8518 244.537 -5884.48 123.175 -52.4768 110.78 -6227.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 1341.8147 889.7939 327.0805 0.0000 -42673.8441 4582.6383 0.0000 0.0000 0.0000 -35532.5167 0.0000 -35532.5167 -35532.5167 0.0000 -6417.2305 -6217.2234 104270.9078 -6417.2305 -6217.2234 LINE MINIMIZER BRACKET: DX 0.000836799 0.0016736 DU -3.21023 20.2637 DUDX -9136.67 1446.13 22818.5 PRESSURE: 771 -6642.8 258.117 -86.6731 258.117 -5926.36 103.851 -86.6731 103.851 -6303.86 GPRESSURE: 771 -6514.92 249.981 -58.0435 232.057 -5841.24 120.401 -64.3299 117.302 -6242.68 ENERGY: 771 1305.7392 879.5535 327.1399 0.0000 -42630.5208 4565.2214 0.0000 0.0000 0.0000 -35552.8668 0.0000 -35552.8668 -35552.8668 0.0000 -6291.0058 -6199.6128 104270.9078 -6291.0058 -6199.6128 LINE MINIMIZER BRACKET: DX 0.000722257 0.000114542 DU -3.29657 0.0863476 DUDX -9136.67 -5.47279 1446.13 LINE MINIMIZER REDUCING GRADIENT FROM 25631.7 TO 25.6317 PRESSURE: 772 -6581.47 251.544 -68.5034 251.544 -5879.45 98.1551 -68.5034 98.1551 -6277.16 GPRESSURE: 772 -6509.42 247.582 -55.2913 223.06 -5819.43 116.238 -52.6859 104.503 -6241.11 ENERGY: 772 1300.1339 879.1843 326.9317 0.0000 -42645.5154 4572.3349 0.0000 0.0000 0.0000 -35566.9306 0.0000 -35566.9306 -35566.9306 0.0000 -6246.0262 -6189.9837 104270.9078 -6246.0262 -6189.9837 PRESSURE: 773 -6542.59 245.859 -50.3678 245.859 -5854.74 92.0898 -50.3678 92.0898 -6273.67 GPRESSURE: 773 -6501.47 245.759 -52.5071 214.48 -5795.84 111.792 -41.1933 91.4654 -6238.22 ENERGY: 773 1300.0763 881.1236 326.7629 0.0000 -42660.8846 4580.6323 0.0000 0.0000 0.0000 -35572.2895 0.0000 -35572.2895 -35572.2895 0.0000 -6223.6662 -6178.5117 104270.9078 -6223.6662 -6178.5117 PRESSURE: 774 -6531.56 237.494 -14.1589 237.494 -5871.42 78.6056 -14.1589 78.6056 -6335.92 GPRESSURE: 774 -6477.5 244.205 -46.9216 198.937 -5742.63 102.159 -18.7918 64.7239 -6228.08 ENERGY: 774 1316.7582 891.9649 326.5482 0.0000 -42692.7785 4601.0084 0.0000 0.0000 0.0000 -35556.4988 0.0000 -35556.4988 -35556.4988 0.0000 -6246.2977 -6149.4020 104270.9078 -6246.2977 -6149.4020 LINE MINIMIZER BRACKET: DX 0.000717555 0.00143511 DU -5.35893 15.7907 DUDX -13556.4 -1373.65 23514.8 PRESSURE: 775 -6537.51 244.842 -46.7583 244.842 -5852.44 90.8391 -46.7583 90.8391 -6275.79 GPRESSURE: 775 -6499.59 245.477 -51.9619 212.825 -5790.89 110.883 -38.9297 88.8423 -6237.52 ENERGY: 775 1300.7328 881.7893 326.7340 0.0000 -42664.0073 4582.4386 0.0000 0.0000 0.0000 -35572.3126 0.0000 -35572.3126 -35572.3126 0.0000 -6221.9122 -6175.9982 104270.9078 -6221.9122 -6175.9982 LINE MINIMIZER BRACKET: DX 0.000143511 0.0012916 DU -0.0230721 15.8138 DUDX -1373.65 1080.13 23514.8 PRESSURE: 776 -6539.61 245.286 -48.3202 245.286 -5853.34 91.384 -48.3202 91.384 -6274.75 GPRESSURE: 776 -6500.43 245.602 -52.1903 213.549 -5793.05 111.28 -39.9049 89.9838 -6237.83 ENERGY: 776 1300.4196 881.4882 326.7464 0.0000 -42662.6467 4581.6463 0.0000 0.0000 0.0000 -35572.3462 0.0000 -35572.3462 -35572.3462 0.0000 -6222.5667 -6177.1039 104270.9078 -6222.5667 -6177.1039 LINE MINIMIZER BRACKET: DX 8.1052e-05 6.2459e-05 DU -0.0566674 0.0335952 DUDX -1373.65 11.417 1080.13 LINE MINIMIZER REDUCING GRADIENT FROM 22049.4 TO 22.0494 PRESSURE: 777 -6510.91 248.068 -48.8878 248.068 -5793.6 95.4798 -48.8878 95.4798 -6207.25 GPRESSURE: 777 -6475.27 252.216 -53.8909 218.736 -5784.78 121.188 -36.5753 103.535 -6192.98 ENERGY: 777 1296.2004 882.2055 326.4023 0.0000 -42676.9477 4588.2281 0.0000 0.0000 0.0000 -35583.9115 0.0000 -35583.9115 -35583.9115 0.0000 -6170.5878 -6151.0109 104270.9078 -6170.5878 -6151.0109 PRESSURE: 778 -6503.77 252.88 -48.6936 252.88 -5755.65 99.722 -48.6936 99.722 -6160.24 GPRESSURE: 778 -6449.52 259.803 -55.2995 224.897 -5775.92 131.123 -32.9127 116.962 -6147.21 ENERGY: 778 1299.7546 885.1739 326.1037 0.0000 -42691.5691 4595.8265 0.0000 0.0000 0.0000 -35584.7103 0.0000 -35584.7103 -35584.7103 0.0000 -6139.8861 -6124.2172 104270.9078 -6139.8861 -6124.2172 PRESSURE: 779 -6553.74 268.382 -45.9049 268.382 -5744.96 108.435 -45.9049 108.435 -6128 GPRESSURE: 779 -6395.87 277.741 -57.2686 239.967 -5755.95 151.253 -24.6001 143.589 -6053.14 ENERGY: 779 1330.3087 897.8825 325.6445 0.0000 -42721.8809 4614.2706 0.0000 0.0000 0.0000 -35553.7746 0.0000 -35553.7746 -35553.7746 0.0000 -6142.2307 -6068.3220 104270.9078 -6142.2307 -6068.3220 LINE MINIMIZER BRACKET: DX 0.000766852 0.0015337 DU -0.798835 30.9357 DUDX -8076.71 5981.34 34477 PRESSURE: 780 -6504.15 250.608 -48.8677 250.608 -5769.13 97.8861 -48.8677 97.8861 -6177.72 GPRESSURE: 780 -6460.53 256.478 -54.7316 222.181 -5779.76 126.871 -34.5085 111.242 -6166.78 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 1297.2894 883.6344 326.2253 0.0000 -42685.2959 4592.4636 0.0000 0.0000 0.0000 -35585.6832 0.0000 -35585.6832 -35585.6832 0.0000 -6150.3322 -6135.6888 104270.9078 -6150.3322 -6135.6888 LINE MINIMIZER BRACKET: DX 0.000440298 0.000326553 DU -1.77173 0.972895 DUDX -8076.71 -17.4628 5981.34 LINE MINIMIZER REDUCING GRADIENT FROM 17946.6 TO 17.9466 PRESSURE: 781 -6483.12 250.809 -44.3113 250.809 -5778.14 102.005 -44.3113 102.005 -6162.28 GPRESSURE: 781 -6456.93 255.895 -46.0056 225 -5778.99 119.969 -22.4568 109.454 -6144.8 ENERGY: 781 1298.0124 883.2438 325.9058 0.0000 -42702.5559 4598.0162 0.0000 0.0000 0.0000 -35597.3776 0.0000 -35597.3776 -35597.3776 0.0000 -6141.1793 -6126.9087 104270.9078 -6141.1793 -6126.9087 PRESSURE: 782 -6478.8 251.279 -40.2625 251.279 -5803.31 106.219 -40.2625 106.219 -6162.53 GPRESSURE: 782 -6452.24 255.991 -37.2876 228.222 -5777.67 113.169 -10.6666 107.867 -6121.79 ENERGY: 782 1302.7850 884.6101 325.6188 0.0000 -42720.0749 4604.3508 0.0000 0.0000 0.0000 -35602.7103 0.0000 -35602.7103 -35602.7103 0.0000 -6148.2126 -6117.2343 104270.9078 -6148.2126 -6117.2343 PRESSURE: 783 -6519.79 253.24 -33.5311 253.24 -5901.62 114.918 -33.5311 114.918 -6210.06 GPRESSURE: 783 -6439.08 258.394 -19.722 236.062 -5772.72 99.9677 12.279 105.342 -6072.67 ENERGY: 783 1324.3730 892.6536 325.1461 0.0000 -42755.9070 4619.4927 0.0000 0.0000 0.0000 -35594.2416 0.0000 -35594.2416 -35594.2416 0.0000 -6210.4946 -6094.8212 104270.9078 -6210.4946 -6094.8212 LINE MINIMIZER BRACKET: DX 0.000828875 0.00165775 DU -5.33263 8.4687 DUDX -10269.7 -2590.3 12855.1 PRESSURE: 784 -6481.1 251.517 -39.0071 251.517 -5815.39 107.663 -39.0071 107.663 -6166.19 GPRESSURE: 784 -6450.41 256.193 -34.3493 229.414 -5777.07 110.914 -6.75002 107.383 -6113.87 ENERGY: 784 1305.2956 885.4666 325.5297 0.0000 -42726.0326 4606.6632 0.0000 0.0000 0.0000 -35603.0776 0.0000 -35603.0776 -35603.0776 0.0000 -6154.2242 -6113.7823 104270.9078 -6154.2242 -6113.7823 LINE MINIMIZER BRACKET: DX 0.000278877 0.00137887 DU -0.367315 8.83602 DUDX -2590.3 -2.69319 12855.1 LINE MINIMIZER REDUCING GRADIENT FROM 24153.4 TO 24.1534 PRESSURE: 785 -6445.36 245.919 -50.6702 245.919 -5802.2 124.713 -50.6702 124.713 -6154.92 GPRESSURE: 785 -6420.52 249.463 -44.4172 231.85 -5747.78 119.387 -17.1145 122.665 -6099.47 ENERGY: 785 1302.4430 885.6744 325.2832 0.0000 -42742.5222 4613.7197 0.0000 0.0000 0.0000 -35615.4020 0.0000 -35615.4020 -35615.4020 0.0000 -6134.1614 -6089.2590 104270.9078 -6134.1614 -6089.2590 PRESSURE: 786 -6430.35 240.87 -62.8702 240.87 -5810.96 141.433 -62.8702 141.433 -6164.93 GPRESSURE: 786 -6388.96 242.91 -54.5907 234.394 -5716.63 127.499 -27.7704 137.333 -6084.18 ENERGY: 786 1305.8126 888.0621 325.0748 0.0000 -42759.3850 4621.9027 0.0000 0.0000 0.0000 -35618.5328 0.0000 -35618.5328 -35618.5328 0.0000 -6135.4128 -6063.2590 104270.9078 -6135.4128 -6063.2590 PRESSURE: 787 -6461.6 232.083 -89.0194 232.083 -5894.28 173.557 -89.0194 173.557 -6248.07 GPRESSURE: 787 -6319.72 230.088 -75.3035 239.603 -5648.33 142.565 -50.007 164.716 -6050.3 ENERGY: 787 1331.6090 899.3312 324.7730 0.0000 -42794.2421 4641.8705 0.0000 0.0000 0.0000 -35596.6584 0.0000 -35596.6584 -35596.6584 0.0000 -6201.3174 -6006.1167 104270.9078 -6201.3174 -6006.1167 LINE MINIMIZER BRACKET: DX 0.000698453 0.00139691 DU -3.13082 21.8744 DUDX -11080.8 2159.2 29308.9 PRESSURE: 788 -6431.38 241.661 -60.8505 241.661 -5808.01 138.744 -60.8505 138.744 -6161.85 GPRESSURE: 788 -6394.21 243.969 -52.9307 233.979 -5721.79 126.209 -26.0179 134.994 -6086.71 ENERGY: 788 1304.8378 887.5261 325.1060 0.0000 -42756.6145 4620.4937 0.0000 0.0000 0.0000 -35618.6508 0.0000 -35618.6508 -35618.6508 0.0000 -6133.7450 -6067.5737 104270.9078 -6133.7450 -6067.5737 LINE MINIMIZER BRACKET: DX 0.000584921 0.000113533 DU -3.24885 0.11803 DUDX -11080.8 -6.11835 2159.2 LINE MINIMIZER REDUCING GRADIENT FROM 19240.7 TO 19.2407 PRESSURE: 789 -6387.71 231.876 -56.7188 231.876 -5777.85 126.385 -56.7188 126.385 -6095.39 GPRESSURE: 789 -6378.78 235.276 -63.15 237.792 -5741.53 117.168 -32.2751 129.656 -6089.4 ENERGY: 789 1300.4230 884.9767 325.0830 0.0000 -42766.2446 4626.3973 0.0000 0.0000 0.0000 -35629.3645 0.0000 -35629.3645 -35629.3645 0.0000 -6086.9813 -6069.9029 104270.9078 -6086.9813 -6069.9029 PRESSURE: 790 -6360.8 222.249 -52.3151 222.249 -5765.71 114.33 -52.3151 114.33 -6047.2 GPRESSURE: 790 -6361.51 226.617 -73.1811 241.588 -5760.49 108.618 -38.3116 124.666 -6091.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 1301.8681 884.3685 325.0846 0.0000 -42776.1608 4633.2161 0.0000 0.0000 0.0000 -35631.6235 0.0000 -35631.6235 -35631.6235 0.0000 -6057.9004 -6071.1325 104270.9078 -6057.9004 -6071.1325 PRESSURE: 791 -6356.89 203.261 -42.8798 203.261 -5795.01 91.1977 -42.8798 91.1977 -6005.38 GPRESSURE: 791 -6320.87 209.225 -92.7573 248.929 -5795.59 93.0827 -49.8313 115.841 -6093.15 ENERGY: 791 1322.3348 888.9544 325.1617 0.0000 -42796.8709 4649.7477 0.0000 0.0000 0.0000 -35610.6722 0.0000 -35610.6722 -35610.6722 0.0000 -6052.4266 -6069.8703 104270.9078 -6052.4266 -6069.8703 LINE MINIMIZER BRACKET: DX 0.000776276 0.00155255 DU -2.25895 20.9513 DUDX -8363.43 2533.43 24482.3 PRESSURE: 792 -6365.56 224.48 -53.3639 224.48 -5766.92 117.12 -53.3639 117.12 -6056.8 GPRESSURE: 792 -6365.69 228.633 -70.8652 240.711 -5756.14 110.575 -36.9287 125.808 -6091.01 ENERGY: 792 1301.0091 884.3370 325.0820 0.0000 -42773.8276 4631.5458 0.0000 0.0000 0.0000 -35631.8536 0.0000 -35631.8536 -35631.8536 0.0000 -6063.0943 -6070.9506 104270.9078 -6063.0943 -6070.9506 LINE MINIMIZER BRACKET: DX 0.000595632 0.000180644 DU -2.48905 0.230095 DUDX -8363.43 -5.41383 2533.43 LINE MINIMIZER REDUCING GRADIENT FROM 19606.2 TO 19.6062 PRESSURE: 793 -6387.21 228.945 -53.6951 228.945 -5781.94 129.383 -53.6951 129.383 -6099.48 GPRESSURE: 793 -6376.83 230.575 -67.4911 241.593 -5756.81 119.254 -39.6131 125.37 -6106.23 ENERGY: 793 1303.6710 881.9528 325.1896 0.0000 -42791.7126 4638.0032 0.0000 0.0000 0.0000 -35642.8960 0.0000 -35642.8960 -35642.8960 0.0000 -6089.5456 -6079.9581 104270.9078 -6089.5456 -6079.9581 PRESSURE: 794 -6426.15 233.731 -53.9554 233.731 -5814.11 141.958 -53.9554 141.958 -6160.17 GPRESSURE: 794 -6386.19 232.52 -63.8842 242.49 -5756.13 127.989 -42.0698 124.832 -6120.53 ENERGY: 794 1311.4045 881.2503 325.3189 0.0000 -42809.9168 4645.3475 0.0000 0.0000 0.0000 -35646.5954 0.0000 -35646.5954 -35646.5954 0.0000 -6133.4774 -6087.6174 104270.9078 -6133.4774 -6087.6174 PRESSURE: 795 -6555.24 244.489 -54.3452 244.489 -5929.49 167.751 -54.3452 167.751 -6335.22 GPRESSURE: 795 -6398.66 236.624 -55.9176 244.497 -5750.26 145.493 -46.2365 123.303 -6146.08 ENERGY: 795 1342.2634 884.8751 325.6422 0.0000 -42847.2593 4662.8286 0.0000 0.0000 0.0000 -35631.6500 0.0000 -35631.6500 -35631.6500 0.0000 -6273.3170 -6098.3358 104270.9078 -6273.3170 -6098.3358 LINE MINIMIZER BRACKET: DX 0.000750521 0.00150104 DU -3.69942 14.9454 DUDX -9843.02 -4.46786 20007.7 PRESSURE: 796 -6435.96 234.754 -54.006 234.754 -5822.56 144.494 -54.006 144.494 -6174.44 GPRESSURE: 796 -6387.79 232.938 -63.1371 242.698 -5755.8 129.729 -42.5383 124.698 -6123.25 ENERGY: 796 1313.5631 881.3113 325.3474 0.0000 -42813.5891 4646.9256 0.0000 0.0000 0.0000 -35646.4417 0.0000 -35646.4417 -35646.4417 0.0000 -6144.3218 -6088.9457 104270.9078 -6144.3218 -6088.9457 LINE MINIMIZER BRACKET: DX 0.000750521 0.000150104 DU -3.69942 0.153752 DUDX -9843.02 -4.46786 1974.74 PRESSURE: 797 -6427.09 233.833 -53.9617 233.833 -5814.92 142.211 -53.9617 142.211 -6161.56 GPRESSURE: 797 -6386.35 232.563 -63.8111 242.512 -5756.1 128.163 -42.1182 124.818 -6120.8 ENERGY: 797 1311.6112 881.2534 325.3217 0.0000 -42810.2823 4645.5037 0.0000 0.0000 0.0000 -35646.5923 0.0000 -35646.5923 -35646.5923 0.0000 -6134.5254 -6087.7475 104270.9078 -6134.5254 -6087.7475 LINE MINIMIZER BRACKET: DX 0.000750521 1.50104e-05 DU -3.69942 0.0031576 DUDX -9843.02 -4.46786 193.254 PRESSURE: 798 -6426.24 233.741 -53.9567 233.741 -5814.19 141.984 -53.9567 141.984 -6160.31 GPRESSURE: 798 -6386.21 232.524 -63.8777 242.492 -5756.13 128.007 -42.0753 124.831 -6120.55 ENERGY: 798 1311.4251 881.2506 325.3192 0.0000 -42809.9534 4645.3631 0.0000 0.0000 0.0000 -35646.5953 0.0000 -35646.5953 -35646.5953 0.0000 -6133.5822 -6087.6307 104270.9078 -6133.5822 -6087.6307 LINE MINIMIZER BRACKET: DX 0.000750521 1.50104e-06 DU -3.69942 0.000138454 DUDX -9843.02 -4.46786 15.3057 LINE MINIMIZER REDUCING GRADIENT FROM 22480.4 TO 22.4804 PRESSURE: 799 -6464.39 236.261 -54.0074 236.261 -5842.34 145.504 -54.0074 145.504 -6192.11 GPRESSURE: 799 -6391.35 236.602 -58.2883 242.093 -5762.77 137.517 -52.3097 133.077 -6107.53 ENERGY: 799 1313.1347 881.0402 325.4963 0.0000 -42831.7776 4653.4260 0.0000 0.0000 0.0000 -35658.6806 0.0000 -35658.6806 -35658.6806 0.0000 -6166.2784 -6087.2181 104270.9078 -6166.2784 -6087.2181 PRESSURE: 800 -6520.75 238.698 -54.3661 238.698 -5889.62 149.05 -54.3661 149.05 -6244.69 GPRESSURE: 800 -6393.73 240.327 -52.6999 241.387 -5767.74 147.184 -62.5336 141.199 -6093.13 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 1319.5013 882.4316 325.7023 0.0000 -42853.9703 4662.5205 0.0000 0.0000 0.0000 -35663.8146 0.0000 -35663.8146 -35663.8146 0.0000 -6218.3503 -6084.8639 104270.9078 -6218.3503 -6084.8639 PRESSURE: 801 -6687.35 243.138 -56.2526 243.138 -6041.28 156.008 -56.2526 156.008 -6411.86 GPRESSURE: 801 -6389.08 246.515 -41.5284 238.836 -5772.33 167.046 -82.9589 157.136 -6059.82 ENERGY: 801 1346.5249 889.9965 326.1993 0.0000 -42899.4547 4683.9696 0.0000 0.0000 0.0000 -35652.7645 0.0000 -35652.7645 -35652.7645 0.0000 -6380.1640 -6073.7442 104270.9078 -6380.1640 -6073.7442 LINE MINIMIZER BRACKET: DX 0.000690951 0.0013819 DU -5.134 11.0501 DUDX -12484.1 -2355.35 18470 PRESSURE: 802 -6536.07 239.223 -54.5012 239.223 -5903.05 149.853 -54.5012 149.853 -6259.57 GPRESSURE: 802 -6393.83 241.107 -51.4318 241.167 -5768.64 149.404 -64.8629 143.029 -6089.67 ENERGY: 802 1321.6075 882.9712 325.7532 0.0000 -42859.0723 4664.7379 0.0000 0.0000 0.0000 -35664.0024 0.0000 -35664.0024 -35664.0024 0.0000 -6232.8976 -6084.0477 104270.9078 -6232.8976 -6084.0477 LINE MINIMIZER BRACKET: DX 0.000157214 0.00122469 DU -0.187829 11.238 DUDX -2355.35 -27.8158 18470 PRESSURE: 803 -6548.67 239.624 -54.6341 239.624 -5914.21 150.482 -54.6341 150.482 -6271.9 GPRESSURE: 803 -6393.82 241.698 -50.4576 240.977 -5769.29 151.145 -66.6911 144.456 -6086.92 ENERGY: 803 1323.4185 883.4488 325.7939 0.0000 -42863.0612 4666.5040 0.0000 0.0000 0.0000 -35663.8959 0.0000 -35663.8959 -35663.8959 0.0000 -6244.9256 -6083.3421 104270.9078 -6244.9256 -6083.3421 LINE MINIMIZER BRACKET: DX 0.000157214 0.000122469 DU -0.187829 0.106527 DUDX -2355.35 -27.8158 1791.9 PRESSURE: 804 -6537.3 239.269 -54.5131 239.269 -5904.14 149.92 -54.5131 149.92 -6260.77 GPRESSURE: 804 -6393.83 241.172 -51.3336 241.154 -5768.7 149.583 -65.0445 143.177 -6089.4 ENERGY: 804 1321.7819 883.0168 325.7573 0.0000 -42859.4700 4664.9130 0.0000 0.0000 0.0000 -35664.0011 0.0000 -35664.0011 -35664.0011 0.0000 -6234.0698 -6083.9769 104270.9078 -6234.0698 -6083.9769 LINE MINIMIZER BRACKET: DX 0.000157214 1.22469e-05 DU -0.187829 0.00133903 DUDX -2355.35 -27.8158 153.878 PRESSURE: 805 -6536.19 239.228 -54.5026 239.228 -5903.17 149.86 -54.5026 149.86 -6259.69 GPRESSURE: 805 -6393.83 241.114 -51.4221 241.166 -5768.65 149.423 -64.8813 143.044 -6089.65 ENERGY: 805 1321.6251 882.9758 325.7536 0.0000 -42859.1129 4664.7557 0.0000 0.0000 0.0000 -35664.0027 0.0000 -35664.0027 -35664.0027 0.0000 -6233.0175 -6084.0420 104270.9078 -6233.0175 -6084.0420 LINE MINIMIZER BRACKET: DX 1.24189e-06 1.1005e-05 DU -0.000286045 0.00162508 DUDX -27.8158 -9.40318 153.878 LINE MINIMIZER REDUCING GRADIENT FROM 19529.8 TO 19.5298 PRESSURE: 806 -6466.7 220.668 -48.5708 220.668 -5830.02 124.665 -48.5708 124.665 -6182.98 GPRESSURE: 806 -6378.3 230.918 -52.7592 231.699 -5762.69 129.629 -69.6499 125.27 -6083.98 ENERGY: 806 1314.6254 882.1266 325.9498 0.0000 -42868.3332 4671.6725 0.0000 0.0000 0.0000 -35673.9589 0.0000 -35673.9589 -35673.9589 0.0000 -6159.8998 -6074.9896 104270.9078 -6159.8998 -6074.9896 PRESSURE: 807 -6415.25 202.109 -42.7083 202.109 -5775.26 99.414 -42.7083 99.414 -6124.15 GPRESSURE: 807 -6361.83 220.478 -53.8947 221.972 -5755.78 109.84 -74.2673 107.434 -6077.37 ENERGY: 807 1314.0123 883.0066 326.1676 0.0000 -42877.8562 4679.4481 0.0000 0.0000 0.0000 -35675.2216 0.0000 -35675.2216 -35675.2216 0.0000 -6104.8845 -6064.9940 104270.9078 -6104.8845 -6064.9940 PRESSURE: 808 -6366.74 165.159 -31.3202 165.159 -5720.29 48.7165 -31.3202 48.7165 -6059.7 GPRESSURE: 808 -6326.15 198.96 -55.5979 201.728 -5738.59 70.2586 -83.0504 71.5744 -6060.93 ENERGY: 808 1331.8908 889.9527 326.6686 0.0000 -42897.8465 4697.7131 0.0000 0.0000 0.0000 -35651.6213 0.0000 -35651.6213 -35651.6213 0.0000 -6048.9146 -6041.8865 104270.9078 -6048.9146 -6041.8865 LINE MINIMIZER BRACKET: DX 0.000732864 0.00146573 DU -1.26269 23.6003 DUDX -7668.32 4199.28 28064 PRESSURE: 809 -6431.41 208.682 -44.7698 208.682 -5792.57 108.362 -44.7698 108.362 -6142.95 GPRESSURE: 809 -6367.76 224.201 -53.5059 225.446 -5758.34 116.845 -72.6396 113.754 -6079.81 ENERGY: 809 1313.5004 882.4968 326.0879 0.0000 -42874.4422 4676.5911 0.0000 0.0000 0.0000 -35675.7660 0.0000 -35675.7660 -35675.7660 0.0000 -6122.3094 -6068.6379 104270.9078 -6122.3094 -6068.6379 LINE MINIMIZER BRACKET: DX 0.000473038 0.000259826 DU -1.8071 0.544409 DUDX -7668.32 -10.5184 4199.28 LINE MINIMIZER REDUCING GRADIENT FROM 17669.6 TO 17.6696 PRESSURE: 810 -6365.33 214.056 -52.9453 214.056 -5716.44 121.374 -52.9453 121.374 -6078.6 GPRESSURE: 810 -6346.49 222.581 -55.5351 218.85 -5722.83 118.878 -81.6157 114.941 -6058.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 1308.8063 882.2437 326.1852 0.0000 -42886.4216 4682.7468 0.0000 0.0000 0.0000 -35686.4396 0.0000 -35686.4396 -35686.4396 0.0000 -6053.4539 -6042.4704 104270.9078 -6053.4539 -6042.4704 PRESSURE: 811 -6314.51 219.146 -61.1044 219.146 -5655.24 134.649 -61.1044 134.649 -6029.6 GPRESSURE: 811 -6323.88 220.81 -57.3407 212.02 -5686.09 120.894 -90.3593 116.013 -6035.1 ENERGY: 811 1307.6146 883.2677 326.2955 0.0000 -42898.6363 4689.6694 0.0000 0.0000 0.0000 -35691.7891 0.0000 -35691.7891 -35691.7891 0.0000 -5999.7852 -6015.0227 104270.9078 -5999.7852 -6015.0227 PRESSURE: 812 -6258.51 228.145 -77.6166 228.145 -5577.13 161.914 -77.6166 161.914 -5977.19 GPRESSURE: 812 -6274.3 216.483 -60.3885 197.33 -5608.42 124.998 -107.245 117.902 -5984.77 ENERGY: 812 1315.8110 889.1469 326.5570 0.0000 -42923.7512 4705.9242 0.0000 0.0000 0.0000 -35686.3121 0.0000 -35686.3121 -35686.3121 0.0000 -5937.6115 -5955.8290 104270.9078 -5937.6115 -5955.8290 LINE MINIMIZER BRACKET: DX 0.000754148 0.0015083 DU -5.34948 5.47703 DUDX -10624.4 -3536.53 10861.3 PRESSURE: 813 -6295.1 221.508 -65.1332 221.508 -5630.51 141.285 -65.1332 141.285 -6011.03 GPRESSURE: 813 -6312.26 219.837 -58.1453 208.521 -5667.47 121.888 -94.5858 116.503 -6023.22 ENERGY: 813 1308.3209 884.2433 326.3548 0.0000 -42904.7495 4693.3755 0.0000 0.0000 0.0000 -35692.4550 0.0000 -35692.4550 -35692.4550 0.0000 -5978.8787 -6000.9829 104270.9078 -5978.8787 -6000.9829 LINE MINIMIZER BRACKET: DX 0.00037209 0.00113621 DU -0.665899 6.14293 DUDX -3536.53 -16.5786 10861.3 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 26682.6 TO 26.6826 PRESSURE: 814 -6662.59 110.543 57.8233 110.543 -6188.08 -8.40216 57.8233 -8.40216 -6421.78 GPRESSURE: 814 -6362.74 163.244 50.3815 150.135 -5870.6 52.9044 21.0311 73.054 -6034.37 ENERGY: 814 1524.7997 926.6630 326.2569 0.0000 -42978.5432 4697.5920 0.0000 0.0000 0.0000 -35503.2317 0.0000 -35503.2317 -35503.2317 0.0000 -6424.1467 -6089.2346 104270.9078 -6424.1467 -6089.2346 LINE MINIMIZER BRACKET: DX 0 0.004096 DU 0 189.223 DUDX -26682.6 -26682.6 118608 PRESSURE: 815 -6337.72 203.221 -39.2406 203.221 -5712.32 111.616 -39.2406 111.616 -6063.37 GPRESSURE: 815 -6310.73 210.655 -38.4503 199.314 -5697.6 107.455 -73.2337 106.46 -6019.65 ENERGY: 815 1310.9915 885.2030 326.2586 0.0000 -42918.2961 4693.4343 0.0000 0.0000 0.0000 -35702.4086 0.0000 -35702.4086 -35702.4086 0.0000 -6037.8053 -6009.3231 104270.9078 -6037.8053 -6009.3231 LINE MINIMIZER BRACKET: DX 0.00074981 0.00334619 DU -9.95363 199.177 DUDX -26682.6 112.342 118608 PRESSURE: 816 -6332.95 205.093 -41.7599 205.093 -5703.73 114.539 -41.7599 114.539 -6057.67 GPRESSURE: 816 -6310.66 211.598 -40.4215 200.266 -5694.44 108.863 -75.3643 107.423 -6019.89 ENERGY: 816 1309.9738 884.9702 326.2667 0.0000 -42916.9420 4693.4144 0.0000 0.0000 0.0000 -35702.3168 0.0000 -35702.3168 -35702.3168 0.0000 -6031.4542 -6008.3298 104270.9078 -6031.4542 -6008.3298 LINE MINIMIZER BRACKET: DX 7.4981e-05 0.00334619 DU -0.0918275 199.177 DUDX -2563.66 112.342 118608 PRESSURE: 817 -6337.24 203.41 -39.4931 203.41 -5711.46 111.907 -39.4931 111.907 -6062.79 GPRESSURE: 817 -6310.72 210.751 -38.6489 199.41 -5697.28 107.594 -73.448 106.555 -6019.67 ENERGY: 817 1310.8822 885.1784 326.2594 0.0000 -42918.1605 4693.4322 0.0000 0.0000 0.0000 -35702.4083 0.0000 -35702.4083 -35702.4083 0.0000 -6037.1647 -6009.2213 104270.9078 -6037.1647 -6009.2213 LINE MINIMIZER BRACKET: DX 7.4981e-06 0.00334619 DU -0.000355126 199.177 DUDX -155.221 112.342 118608 PRESSURE: 818 -6337.55 203.288 -39.3282 203.288 -5712.02 111.719 -39.3282 111.719 -6063.17 GPRESSURE: 818 -6310.72 210.689 -38.519 199.348 -5697.49 107.504 -73.3077 106.494 -6019.65 ENERGY: 818 1310.9528 885.1943 326.2589 0.0000 -42918.2483 4693.4336 0.0000 0.0000 0.0000 -35702.4087 0.0000 -35702.4087 -35702.4087 0.0000 -6037.5796 -6009.2870 104270.9078 -6037.5796 -6009.2870 LINE MINIMIZER BRACKET: DX 4.86088e-06 2.63722e-06 DU -0.000429946 7.482e-05 DUDX -155.221 18.2348 112.342 LINE MINIMIZER REDUCING GRADIENT FROM 13355.7 TO 13.3557 PRESSURE: 819 -6364.14 208.477 -49.134 208.477 -5726.93 128.257 -49.134 128.257 -6087.87 GPRESSURE: 819 -6316.88 213.566 -40.2665 201.168 -5688.11 121.996 -70.8298 114.671 -6026.77 ENERGY: 819 1312.5162 884.8621 326.1338 0.0000 -42925.2405 4692.1301 0.0000 0.0000 0.0000 -35709.5983 0.0000 -35709.5983 -35709.5983 0.0000 -6059.6485 -6010.5858 104270.9078 -6059.6485 -6010.5858 PRESSURE: 820 -6393.17 213.529 -59.2063 213.529 -5744.06 144.574 -59.2063 144.574 -6114.76 GPRESSURE: 820 -6323.36 216.458 -42.1015 202.929 -5678.9 136.537 -68.4253 122.833 -6033.88 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 1315.8874 885.4598 326.0205 0.0000 -42932.2288 4690.9872 0.0000 0.0000 0.0000 -35713.8738 0.0000 -35713.8738 -35713.8738 0.0000 -6083.9962 -6012.0460 104270.9078 -6083.9962 -6012.0460 PRESSURE: 821 -6458.6 223.224 -80.1359 223.224 -5784.83 176.574 -80.1359 176.574 -6175.08 GPRESSURE: 821 -6337.35 222.285 -46.0217 206.286 -5660.79 165.814 -63.8186 139.146 -6048.14 ENERGY: 821 1328.0518 889.4522 325.8299 0.0000 -42946.1870 4689.1806 0.0000 0.0000 0.0000 -35713.6726 0.0000 -35713.6726 -35713.6726 0.0000 -6139.5043 -6015.4277 104270.9078 -6139.5043 -6015.4277 LINE MINIMIZER BRACKET: DX 0.00064738 0.00129476 DU -4.27559 0.201282 DUDX -8853.85 -4350.56 4660.76 PRESSURE: 822 -6423.53 218.27 -69.1871 218.27 -5762.64 160.133 -69.1871 160.133 -6142.8 GPRESSURE: 822 -6329.94 219.256 -43.9595 204.568 -5670.08 150.643 -66.1758 130.715 -6040.77 ENERGY: 822 1320.8574 886.9209 325.9225 0.0000 -42938.9694 4690.0354 0.0000 0.0000 0.0000 -35715.2333 0.0000 -35715.2333 -35715.2333 0.0000 -6109.6555 -6013.5983 104270.9078 -6109.6555 -6013.5983 LINE MINIMIZER BRACKET: DX 0.000625046 0.000669715 DU -1.35943 1.56071 DUDX -4350.56 -1.15436 4660.76 LINE MINIMIZER REDUCING GRADIENT FROM 21902.5 TO 21.9025 PRESSURE: 823 -6378.13 214.62 -62.8025 214.62 -5741.96 145.575 -62.8025 145.575 -6107.36 GPRESSURE: 823 -6333.75 218.324 -44.7626 206.047 -5686.4 139.647 -59.4763 121.672 -6053.47 ENERGY: 823 1315.3301 886.2493 325.8500 0.0000 -42939.3494 4688.6661 0.0000 0.0000 0.0000 -35723.2539 0.0000 -35723.2539 -35723.2539 0.0000 -6075.8150 -6024.5384 104270.9078 -6075.8150 -6024.5384 PRESSURE: 824 -6334.81 210.937 -56.6059 210.937 -5723.46 130.596 -56.6059 130.596 -6074.32 GPRESSURE: 824 -6337.13 217.398 -45.5967 207.538 -5702.43 128.556 -52.7689 112.49 -6066.02 ENERGY: 824 1311.1987 886.1446 325.7855 0.0000 -42939.7324 4687.5080 0.0000 0.0000 0.0000 -35729.0956 0.0000 -35729.0956 -35729.0956 0.0000 -6044.2010 -6035.1933 104270.9078 -6044.2010 -6035.1933 PRESSURE: 825 -6254.32 203.528 -44.7794 203.528 -5693.07 99.3523 -44.7794 99.3523 -6015.53 GPRESSURE: 825 -6342.55 215.603 -47.3519 210.605 -5733.68 106.063 -39.3319 93.684 -6090.69 ENERGY: 825 1307.1237 887.6355 325.6807 0.0000 -42940.5035 4685.8235 0.0000 0.0000 0.0000 -35734.2401 0.0000 -35734.2401 -35734.2401 0.0000 -5987.6417 -6055.6410 104270.9078 -5987.6417 -6055.6410 PRESSURE: 826 -6118.11 188.492 -23.3133 188.492 -5658.71 32.0065 -23.3133 32.0065 -5927.21 GPRESSURE: 826 -6348.26 212.142 -51.1059 216.967 -5792.94 60.0787 -12.2557 54.5527 -6138.54 ENERGY: 826 1315.7376 897.4149 325.5681 0.0000 -42942.0866 4684.9695 0.0000 0.0000 0.0000 -35718.3965 0.0000 -35718.3965 -35718.3965 0.0000 -5901.3416 -6093.2445 104270.9078 -5901.3416 -6093.2445 LINE MINIMIZER BRACKET: DX 0.000832002 0.001664 DU -5.14454 15.8436 DUDX -11426.3 -953.717 19998.9 PRESSURE: 827 -6239.23 202.043 -42.5088 202.043 -5688.06 92.9048 -42.5088 92.9048 -6004.96 GPRESSURE: 827 -6343.45 215.256 -47.7195 211.233 -5739.82 101.521 -36.6449 89.858 -6095.59 ENERGY: 827 1306.9789 888.2057 325.6636 0.0000 -42940.6631 4685.5873 0.0000 0.0000 0.0000 -35734.2277 0.0000 -35734.2277 -35734.2277 0.0000 -5977.4197 -6059.6156 104270.9078 -5977.4197 -6059.6156 LINE MINIMIZER BRACKET: DX 0.000832002 0.0001664 DU -5.14454 0.012472 DUDX -11426.3 -953.717 1140.75 PRESSURE: 828 -6247.28 202.837 -43.7252 202.837 -5690.7 96.3717 -43.7252 96.3717 -6010.58 GPRESSURE: 828 -6342.97 215.439 -47.5237 210.893 -5736.53 103.959 -38.0886 91.9126 -6092.96 ENERGY: 828 1307.0288 887.8885 325.6726 0.0000 -42940.5768 4685.7098 0.0000 0.0000 0.0000 -35734.2770 0.0000 -35734.2770 -35734.2770 0.0000 -5982.8558 -6057.4859 104270.9078 -5982.8558 -6057.4859 LINE MINIMIZER BRACKET: DX 7.71379e-05 8.92624e-05 DU -0.0369102 0.0493822 DUDX -953.717 17.2047 1140.75 LINE MINIMIZER REDUCING GRADIENT FROM 23304.5 TO 23.3045 PRESSURE: 829 -6268.68 204.993 -50.818 204.993 -5693.07 108.773 -50.818 108.773 -6051.28 GPRESSURE: 829 -6331.88 214.731 -55.4874 205.146 -5706.62 118.198 -44.5391 113 -6078.9 ENERGY: 829 1305.2551 889.8955 325.5019 0.0000 -42953.8389 4685.2926 0.0000 0.0000 0.0000 -35747.8938 0.0000 -35747.8938 -35747.8938 0.0000 -6004.3458 -6039.1299 104270.9078 -6004.3458 -6039.1299 PRESSURE: 830 -6302.25 205.829 -59.2391 205.829 -5705.91 119.807 -59.2391 119.807 -6104.28 GPRESSURE: 830 -6319.8 213.767 -63.3656 198.948 -5675.4 132.105 -50.8672 133.664 -6064.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 1310.5732 894.3707 325.3538 0.0000 -42967.1205 4685.8777 0.0000 0.0000 0.0000 -35750.9452 0.0000 -35750.9452 -35750.9452 0.0000 -6037.4775 -6019.8231 104270.9078 -6037.4775 -6019.8231 PRESSURE: 831 -6405.99 203.498 -80.0668 203.498 -5763.03 137.686 -80.0668 137.686 -6247.16 GPRESSURE: 831 -6292.84 210.974 -78.8517 185.151 -5609.01 158.85 -63.1262 173.629 -6033.37 ENERGY: 831 1342.6483 910.7344 325.1262 0.0000 -42993.7282 4690.0254 0.0000 0.0000 0.0000 -35725.1939 0.0000 -35725.1939 -35725.1939 0.0000 -6138.7306 -5978.4063 104270.9078 -6138.7306 -5978.4063 LINE MINIMIZER BRACKET: DX 0.000810438 0.00162088 DU -3.05135 25.7513 DUDX -10287.5 2771.77 29033.2 PRESSURE: 832 -6294.1 205.763 -57.347 205.763 -5702.3 117.588 -57.347 117.588 -6091.99 GPRESSURE: 832 -6322.42 213.994 -61.7065 200.301 -5682.11 129.19 -49.5408 129.324 -6067.4 ENERGY: 832 1308.8513 893.2156 325.3833 0.0000 -42964.2991 4685.6703 0.0000 0.0000 0.0000 -35751.1785 0.0000 -35751.1785 -35751.1785 0.0000 -6029.4608 -6023.9758 104270.9078 -6029.4608 -6023.9758 LINE MINIMIZER BRACKET: DX 0.000638615 0.000171822 DU -3.28472 0.233377 DUDX -10287.5 -0.69488 2771.77 LINE MINIMIZER REDUCING GRADIENT FROM 19572.1 TO 19.5721 PRESSURE: 833 -6364.42 209.659 -41.3042 209.659 -5755.46 116.707 -41.3042 116.707 -6114.6 GPRESSURE: 833 -6353.32 222.091 -41.1471 200.935 -5706.3 118.766 -30.0621 114.494 -6070.78 ENERGY: 833 1311.8682 891.7098 325.4836 0.0000 -42977.6249 4685.7443 0.0000 0.0000 0.0000 -35762.8190 0.0000 -35762.8190 -35762.8190 0.0000 -6078.1608 -6043.4685 104270.9078 -6078.1608 -6043.4685 PRESSURE: 834 -6443.35 213.53 -25.8753 213.53 -5818.32 114.514 -25.8753 114.514 -6147.99 GPRESSURE: 834 -6382.9 230.042 -20.887 201.45 -5730.13 108.006 -10.7647 99.1822 -6074.55 ENERGY: 834 1320.9287 892.2339 325.6071 0.0000 -42991.0017 4686.5645 0.0000 0.0000 0.0000 -35765.6675 0.0000 -35765.6675 -35765.6675 0.0000 -6136.5555 -6062.5282 104270.9078 -6136.5555 -6062.5282 PRESSURE: 835 -6627.37 221.377 3.05238 221.377 -5972.95 106.17 3.05238 106.17 -6247.35 GPRESSURE: 835 -6438.31 245.609 18.7254 202.241 -5776.7 85.4062 27.2767 67.0485 -6083.47 ENERGY: 835 1357.1246 899.3943 325.9257 0.0000 -43017.9208 4690.4207 0.0000 0.0000 0.0000 -35745.0555 0.0000 -35745.0555 -35745.0555 0.0000 -6282.5562 -6099.4944 104270.9078 -6282.5562 -6099.4944 LINE MINIMIZER BRACKET: DX 0.000819204 0.00163841 DU -2.84851 20.6121 DUDX -8837.47 1878.52 23270.3 PRESSURE: 836 -6428.87 212.851 -28.5347 212.851 -5806.58 115.004 -28.5347 115.004 -6141.34 GPRESSURE: 836 -6377.8 228.657 -24.4169 201.367 -5725.96 109.929 -14.1349 101.913 -6073.85 ENERGY: 836 1318.9033 891.9949 325.5837 0.0000 -42988.6489 4686.3670 0.0000 0.0000 0.0000 -35765.7999 0.0000 -35765.7999 -35765.7999 0.0000 -6125.5980 -6059.2016 104270.9078 -6125.5980 -6059.2016 LINE MINIMIZER BRACKET: DX 0.000675535 0.000143669 DU -2.9809 0.132385 DUDX -8837.47 0.372425 1878.52 LINE MINIMIZER REDUCING GRADIENT FROM 20174.6 TO 20.1746 PRESSURE: 837 -6390.46 218.804 -49.7627 218.804 -5737.24 117.446 -49.7627 117.446 -6117.52 GPRESSURE: 837 -6367.14 237.074 -36.241 204.051 -5710.86 122.726 -31.3614 110.521 -6074.32 ENERGY: 837 1313.2657 887.4412 325.8339 0.0000 -42989.9245 4686.2454 0.0000 0.0000 0.0000 -35777.1383 0.0000 -35777.1383 -35777.1383 0.0000 -6081.7405 -6050.7736 104270.9078 -6081.7405 -6050.7736 PRESSURE: 838 -6360.4 224.661 -72.0128 224.661 -5675.93 118.782 -72.0128 118.782 -6103.12 GPRESSURE: 838 -6355.53 245.93 -48.211 206.925 -5695.13 134.99 -48.757 118.534 -6074.81 ENERGY: 838 1311.8858 884.9515 326.1078 0.0000 -42991.2416 4686.7925 0.0000 0.0000 0.0000 -35781.5040 0.0000 -35781.5040 -35781.5040 0.0000 -6046.4853 -6041.8218 104270.9078 -6046.4853 -6041.8218 PRESSURE: 839 -6325.54 236.044 -119.508 236.044 -5577.6 118.099 -119.508 118.099 -6102.82 GPRESSURE: 839 -6329.54 264.896 -72.541 213.193 -5662.09 157.835 -83.9762 132.688 -6075.98 ENERGY: 839 1321.9216 886.1648 326.7256 0.0000 -42994.0312 4689.8727 0.0000 0.0000 0.0000 -35769.3465 0.0000 -35769.3465 -35769.3465 0.0000 -6001.9856 -6022.5379 104270.9078 -6001.9856 -6022.5379 LINE MINIMIZER BRACKET: DX 0.000734518 0.00146904 DU -4.36572 12.1575 DUDX -10691.6 -1210.96 17762.1 PRESSURE: 840 -6355.4 225.82 -76.5902 225.82 -5664.64 118.914 -76.5902 118.914 -6101.36 GPRESSURE: 840 -6353.1 247.754 -50.6275 207.521 -5691.92 137.375 -52.2614 120.061 -6074.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 1312.1211 884.7013 326.1655 0.0000 -42991.5097 4686.9817 0.0000 0.0000 0.0000 -35781.5402 0.0000 -35781.5402 -35781.5402 0.0000 -6040.4660 -6039.9678 104270.9078 -6040.4660 -6039.9678 LINE MINIMIZER BRACKET: DX 0.000146904 0.00132213 DU -0.0361686 12.1937 DUDX -1210.96 685.308 17762.1 PRESSURE: 841 -6357.2 225.389 -74.9043 225.389 -5668.76 118.875 -74.9043 118.875 -6101.96 GPRESSURE: 841 -6354 247.075 -49.7405 207.295 -5693.1 136.505 -50.974 119.506 -6074.85 ENERGY: 841 1312.0147 884.7837 326.1442 0.0000 -42991.4107 4686.9090 0.0000 0.0000 0.0000 -35781.5591 0.0000 -35781.5591 -35781.5591 0.0000 -6042.6393 -6040.6515 104270.9078 -6042.6393 -6040.6515 LINE MINIMIZER BRACKET: DX 9.28656e-05 5.40379e-05 DU -0.0551103 0.0189418 DUDX -1210.96 -12.2491 685.308 LINE MINIMIZER REDUCING GRADIENT FROM 19287.6 TO 19.2876 PRESSURE: 842 -6348.42 221.638 -49.3031 221.638 -5675.77 114.764 -49.3031 114.764 -6081.28 GPRESSURE: 842 -6359.58 241.403 -49.2516 208.192 -5696.58 129.04 -49.5599 104.35 -6088.21 ENERGY: 842 1307.8165 882.6387 326.3713 0.0000 -42995.9235 4687.8913 0.0000 0.0000 0.0000 -35791.2057 0.0000 -35791.2057 -35791.2057 0.0000 -6035.1582 -6048.1243 104270.9078 -6035.1582 -6048.1243 PRESSURE: 843 -6348 217.758 -24.4328 217.758 -5690.28 109.714 -24.4328 109.714 -6070.92 GPRESSURE: 843 -6364.59 235.677 -48.6935 208.89 -5699.7 121.094 -47.9744 88.8417 -6102.04 ENERGY: 843 1309.3565 882.2048 326.6259 0.0000 -43000.4713 4689.4552 0.0000 0.0000 0.0000 -35792.8289 0.0000 -35792.8289 -35792.8289 0.0000 -6036.3981 -6055.4407 104270.9078 -6036.3981 -6055.4407 PRESSURE: 844 -6372.4 209.525 23.1255 209.525 -5741.67 96.9646 23.1255 96.9646 -6081.23 GPRESSURE: 844 -6373.03 224.001 -47.3204 209.603 -5704.86 103.85 -44.2441 56.8994 -6131.08 ENERGY: 844 1329.7669 886.4414 327.2148 0.0000 -43009.6738 4694.3229 0.0000 0.0000 0.0000 -35771.9278 0.0000 -35771.9278 -35771.9278 0.0000 -6065.1003 -6069.6572 104270.9078 -6065.1003 -6069.6572 LINE MINIMIZER BRACKET: DX 0.000707892 0.00141578 DU -1.62324 20.9011 DUDX -7968.29 3377.98 26162.1 PRESSURE: 845 -6347.25 218.94 -31.7658 218.94 -5685.17 111.312 -31.7658 111.312 -6072.94 GPRESSURE: 845 -6363.16 237.401 -48.8698 208.717 -5698.79 123.508 -48.4683 93.4935 -6097.89 ENERGY: 845 1308.2962 882.1555 326.5472 0.0000 -42999.1137 4688.9288 0.0000 0.0000 0.0000 -35793.1861 0.0000 -35793.1861 -35793.1861 0.0000 -6035.1189 -6053.2800 104270.9078 -6035.1189 -6053.2800 LINE MINIMIZER BRACKET: DX 0.000497062 0.00021083 DU -1.98041 0.357172 DUDX -7968.29 -4.23935 3377.98 LINE MINIMIZER REDUCING GRADIENT FROM 13216.4 TO 13.2164 PRESSURE: 846 -6421.22 219.41 -46.305 219.41 -5738.89 123.044 -46.305 123.044 -6133.64 GPRESSURE: 846 -6380.9 231.509 -48.9532 207.874 -5707.51 128.761 -56.0284 106.23 -6111.33 ENERGY: 846 1313.2953 881.8788 326.6526 0.0000 -43012.5109 4689.6522 0.0000 0.0000 0.0000 -35801.0319 0.0000 -35801.0319 -35801.0319 0.0000 -6097.9154 -6066.5828 104270.9078 -6097.9154 -6066.5828 PRESSURE: 847 -6500.51 220.101 -61.5644 220.101 -5798.13 134.163 -61.5644 134.163 -6200.64 GPRESSURE: 847 -6398.17 225.695 -49.2468 207.082 -5716.24 133.593 -63.7154 118.629 -6124.8 ENERGY: 847 1321.7826 882.8053 326.7728 0.0000 -43025.9254 4690.7556 0.0000 0.0000 0.0000 -35803.8091 0.0000 -35803.8091 -35803.8091 0.0000 -6166.4254 -6079.7364 104270.9078 -6166.4254 -6079.7364 PRESSURE: 848 -6675.16 222.267 -94.3508 222.267 -5933.09 154.624 -94.3508 154.624 -6353.54 GPRESSURE: 848 -6431.39 214.44 -50.5478 205.752 -5733.64 142.039 -79.5424 142.448 -6151.76 ENERGY: 848 1349.2246 888.2649 327.0566 0.0000 -43052.8042 4694.0952 0.0000 0.0000 0.0000 -35794.1629 0.0000 -35794.1629 -35794.1629 0.0000 -6320.5940 -6105.5977 104270.9078 -6320.5940 -6105.5977 LINE MINIMIZER BRACKET: DX 0.00078543 0.00157086 DU -2.77715 9.64618 DUDX -6763.18 -313.376 12580 PRESSURE: 849 -6516.98 220.274 -64.7143 220.274 -5810.63 136.309 -64.7143 136.309 -6214.77 GPRESSURE: 849 -6401.55 224.55 -49.342 206.936 -5717.97 134.504 -65.2798 121.062 -6127.47 ENERGY: 849 1323.8987 883.1349 326.7986 0.0000 -43028.6062 4691.0217 0.0000 0.0000 0.0000 -35803.7523 0.0000 -35803.7523 -35803.7523 0.0000 -6180.7939 -6082.3298 104270.9078 -6180.7939 -6082.3298 LINE MINIMIZER BRACKET: DX 0.00078543 0.000157086 DU -2.77715 0.056785 DUDX -6763.18 -313.376 976.261 PRESSURE: 850 -6504.31 220.142 -62.2934 220.142 -5801.01 134.665 -62.2934 134.665 -6203.9 GPRESSURE: 850 -6398.95 225.43 -49.2686 207.049 -5716.64 133.808 -64.0782 119.197 -6125.42 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 1322.2615 882.8775 326.7788 0.0000 -43026.5475 4690.8160 0.0000 0.0000 0.0000 -35803.8137 0.0000 -35803.8137 -35803.8137 0.0000 -6169.7399 -6080.3379 104270.9078 -6169.7399 -6080.3379 LINE MINIMIZER BRACKET: DX 3.64717e-05 0.000120614 DU -0.00460743 0.0613924 DUDX -313.376 -13.943 976.261 PRESSURE: 851 -6505.58 220.159 -62.5335 220.159 -5801.97 134.83 -62.5335 134.83 -6204.98 GPRESSURE: 851 -6399.22 225.347 -49.2742 207.043 -5716.77 133.877 -64.1971 119.384 -6125.63 ENERGY: 851 1322.4215 882.9020 326.7807 0.0000 -43026.7537 4690.8362 0.0000 0.0000 0.0000 -35803.8133 0.0000 -35803.8133 -35803.8133 0.0000 -6170.8408 -6080.5387 104270.9078 -6170.8408 -6080.5387 LINE MINIMIZER BRACKET: DX 3.64717e-05 1.20614e-05 DU -0.00460743 0.000421047 DUDX -313.376 -13.943 85.0809 PRESSURE: 852 -6504.49 220.145 -62.3275 220.145 -5801.15 134.689 -62.3275 134.689 -6204.05 GPRESSURE: 852 -6398.99 225.419 -49.2693 207.049 -5716.66 133.818 -64.0949 119.224 -6125.45 ENERGY: 852 1322.2843 882.8810 326.7791 0.0000 -43026.5767 4690.8189 0.0000 0.0000 0.0000 -35803.8135 0.0000 -35803.8135 -35803.8135 0.0000 -6169.8958 -6080.3653 104270.9078 -6169.8958 -6080.3653 LINE MINIMIZER BRACKET: DX 3.64717e-05 1.72126e-06 DU -0.00460743 0.000199608 DUDX -313.376 -13.943 0.188379 LINE MINIMIZER REDUCING GRADIENT FROM 15932.9 TO 15.9329 PRESSURE: 853 -6479.84 215.495 -59.1678 215.495 -5795 132.86 -59.1678 132.86 -6189.05 GPRESSURE: 853 -6400.94 220.289 -42.3241 207.745 -5727.54 130.72 -63.1545 128.642 -6129.31 ENERGY: 853 1319.3273 882.3560 326.8318 0.0000 -43032.0651 4691.4321 0.0000 0.0000 0.0000 -35812.1178 0.0000 -35812.1178 -35812.1178 0.0000 -6154.6291 -6085.9268 104270.9078 -6154.6291 -6085.9268 PRESSURE: 854 -6460.61 210.886 -56.437 210.886 -5794.24 130.412 -56.437 130.412 -6180.71 GPRESSURE: 854 -6402.42 215.206 -35.4576 208.46 -5737.91 127.385 -62.3243 137.856 -6132.91 ENERGY: 854 1319.0508 882.8349 326.8985 0.0000 -43037.5807 4692.4307 0.0000 0.0000 0.0000 -35816.3658 0.0000 -35816.3658 -35816.3658 0.0000 -6145.1869 -6091.0809 104270.9078 -6145.1869 -6091.0809 PRESSURE: 855 -6438.24 201.816 -52.3062 201.816 -5808.98 123.708 -52.3062 123.708 -6183.95 GPRESSURE: 855 -6403.82 205.237 -21.9746 210.003 -5757.25 120.026 -61.0278 155.696 -6139.26 ENERGY: 855 1326.5406 886.8015 327.0731 0.0000 -43048.6807 4695.5794 0.0000 0.0000 0.0000 -35812.6861 0.0000 -35812.6861 -35812.6861 0.0000 -6143.7231 -6100.1113 104270.9078 -6143.7231 -6100.1113 LINE MINIMIZER BRACKET: DX 0.000649031 0.00129806 DU -4.24793 3.67964 DUDX -9673.12 -3417.9 9087.95 PRESSURE: 856 -6452.36 208.389 -55.1381 208.389 -5796.13 128.806 -55.1381 128.806 -6178.95 GPRESSURE: 856 -6403 212.455 -31.7478 208.866 -5743.4 125.453 -61.9295 142.798 -6134.75 ENERGY: 856 1320.0327 883.5208 326.9408 0.0000 -43040.6057 4693.1391 0.0000 0.0000 0.0000 -35816.9723 0.0000 -35816.9723 -35816.9723 0.0000 -6142.4810 -6093.7187 104270.9078 -6142.4810 -6093.7187 LINE MINIMIZER BRACKET: DX 0.000354783 0.000943279 DU -0.606551 4.28619 DUDX -3417.9 0.331856 9087.95 LINE MINIMIZER REDUCING GRADIENT FROM 13392.2 TO 13.3922 PRESSURE: 857 -6406.73 199.263 -54.8347 199.263 -5752.5 130.011 -54.8347 130.011 -6144.42 GPRESSURE: 857 -6405.33 198.282 -32.875 198.285 -5735.5 121.157 -63.2629 147.878 -6136.78 ENERGY: 857 1314.0123 883.2219 326.9400 0.0000 -43041.6581 4693.7641 0.0000 0.0000 0.0000 -35823.7198 0.0000 -35823.7198 -35823.7198 0.0000 -6101.2152 -6092.5371 104270.9078 -6101.2152 -6092.5371 PRESSURE: 858 -6366.64 190.068 -54.8622 190.068 -5714.04 130.585 -54.8622 130.585 -6116.21 GPRESSURE: 858 -6407.56 184.061 -34.1472 187.623 -5727.52 116.66 -64.6595 152.764 -6139.07 ENERGY: 858 1311.5487 883.8400 326.9480 0.0000 -43042.7612 4694.7079 0.0000 0.0000 0.0000 -35825.7167 0.0000 -35825.7167 -35825.7167 0.0000 -6065.6301 -6091.3846 104270.9078 -6065.6301 -6091.3846 PRESSURE: 859 -6303.04 171.617 -55.9269 171.617 -5652.55 129.716 -55.9269 129.716 -6078.64 GPRESSURE: 859 -6411.69 155.582 -37.1551 166.181 -5711.22 106.902 -67.6626 161.787 -6144.31 ENERGY: 859 1317.2569 887.8344 326.9898 0.0000 -43045.0978 4697.5474 0.0000 0.0000 0.0000 -35815.4692 0.0000 -35815.4692 -35815.4692 0.0000 -6011.4074 -6089.0772 104270.9078 -6011.4074 -6089.0772 LINE MINIMIZER BRACKET: DX 0.000681786 0.00136357 DU -1.99695 10.2475 DUDX -6408.32 562.903 14472.6 PRESSURE: 860 -6370.4 190.988 -54.8442 190.988 -5717.65 130.563 -54.8442 130.563 -6118.74 GPRESSURE: 860 -6407.34 185.484 -34.0129 188.69 -5728.32 117.127 -64.5163 152.291 -6138.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 1311.6353 883.7368 326.9468 0.0000 -43042.6482 4694.5992 0.0000 0.0000 0.0000 -35825.7301 0.0000 -35825.7301 -35825.7301 0.0000 -6068.9307 -6091.4960 104270.9078 -6068.9307 -6091.4960 LINE MINIMIZER BRACKET: DX 0.000613607 6.81786e-05 DU -2.01033 0.013376 DUDX -6408.32 -133.681 562.903 PRESSURE: 861 -6369.63 190.804 -54.8478 190.804 -5716.92 130.569 -54.8478 130.569 -6118.23 GPRESSURE: 861 -6407.38 185.198 -34.0401 188.476 -5728.16 117.034 -64.5454 152.388 -6138.88 ENERGY: 861 1311.6149 883.7570 326.9470 0.0000 -43042.6712 4694.6210 0.0000 0.0000 0.0000 -35825.7314 0.0000 -35825.7314 -35825.7314 0.0000 -6068.2582 -6091.4743 104270.9078 -6068.2582 -6091.4743 LINE MINIMIZER BRACKET: DX 1.38147e-05 5.43638e-05 DU -0.00129948 0.0146755 DUDX -133.681 7.46874 562.903 LINE MINIMIZER REDUCING GRADIENT FROM 12042.8 TO 12.0428 PRESSURE: 862 -6388.3 196.263 -53.6638 196.263 -5737.77 137.766 -53.6638 137.766 -6130.85 GPRESSURE: 862 -6412.85 194.476 -36.9242 199.284 -5738.98 117.951 -63.2163 155.686 -6140.37 ENERGY: 862 1312.2126 884.5219 326.7777 0.0000 -43051.1744 4695.4409 0.0000 0.0000 0.0000 -35832.2214 0.0000 -35832.2214 -35832.2214 0.0000 -6085.6378 -6097.3992 104270.9078 -6085.6378 -6097.3992 PRESSURE: 863 -6411.46 201.601 -52.7127 201.601 -5762.59 144.682 -52.7127 144.682 -6148.3 GPRESSURE: 863 -6418.34 203.751 -40.0058 210.061 -5749.51 118.784 -62.0036 158.917 -6141.83 ENERGY: 863 1314.8169 886.1810 326.6178 0.0000 -43059.7283 4696.5172 0.0000 0.0000 0.0000 -35835.5954 0.0000 -35835.5954 -35835.5954 0.0000 -6107.4495 -6103.2269 104270.9078 -6107.4495 -6103.2269 PRESSURE: 864 -6471.32 211.767 -51.4262 211.767 -5824.22 157.614 -51.4262 157.614 -6197.82 GPRESSURE: 864 -6429.38 222.135 -46.6885 231.393 -5769.8 120.145 -59.8747 165.136 -6144.82 ENERGY: 864 1326.0730 892.1738 326.3268 0.0000 -43077.0032 4699.4350 0.0000 0.0000 0.0000 -35832.9946 0.0000 -35832.9946 -35832.9946 0.0000 -6164.4545 -6114.6700 104270.9078 -6164.4545 -6114.6700 LINE MINIMIZER BRACKET: DX 0.000667828 0.00133566 DU -3.37407 2.60079 DUDX -7383.27 -2718.28 6631.88 PRESSURE: 865 -6427.03 204.626 -52.2516 204.626 -5778.91 148.562 -52.2516 148.562 -6160.71 GPRESSURE: 865 -6421.55 209.124 -41.8784 216.301 -5755.54 119.212 -61.3399 160.752 -6142.7 ENERGY: 865 1317.2621 887.5591 326.5290 0.0000 -43064.7391 4697.2621 0.0000 0.0000 0.0000 -35836.1268 0.0000 -35836.1268 -35836.1268 0.0000 -6122.2195 -6106.5946 104270.9078 -6122.2195 -6106.5946 LINE MINIMIZER BRACKET: DX 0.000389101 0.000946555 DU -0.531354 3.13214 DUDX -2718.28 2.63853 6631.88 LINE MINIMIZER REDUCING GRADIENT FROM 13295.7 TO 13.2957 PRESSURE: 866 -6421.26 191.806 -45.4654 191.806 -5774.86 148.118 -45.4654 148.118 -6183.22 GPRESSURE: 866 -6409.68 200.387 -33.0575 205.699 -5746.09 122.95 -52.3952 162.786 -6148.99 ENERGY: 866 1316.8296 888.8175 326.2500 0.0000 -43072.7337 4698.5799 0.0000 0.0000 0.0000 -35842.2567 0.0000 -35842.2567 -35842.2567 0.0000 -6126.4488 -6101.5881 104270.9078 -6126.4488 -6101.5881 PRESSURE: 867 -6420.56 178.961 -39.5184 178.961 -5775.05 147.19 -39.5184 147.19 -6210.63 GPRESSURE: 867 -6397.95 191.763 -24.4468 195.175 -5736.4 126.421 -43.6049 164.551 -6155.35 ENERGY: 867 1319.1574 890.8539 325.9814 0.0000 -43080.8027 4700.1615 0.0000 0.0000 0.0000 -35844.6484 0.0000 -35844.6484 -35844.6484 0.0000 -6135.4134 -6096.5663 104270.9078 -6135.4134 -6096.5663 PRESSURE: 868 -6434.35 153.224 -29.9535 153.224 -5788.14 144.02 -29.9535 144.02 -6280.35 GPRESSURE: 868 -6374.9 174.877 -7.68033 174.375 -5716.3 132.685 -26.3123 167.378 -6168.46 ENERGY: 868 1332.0727 897.2719 325.4757 0.0000 -43097.1788 4704.1146 0.0000 0.0000 0.0000 -35838.2439 0.0000 -35838.2439 -35838.2439 0.0000 -6167.6150 -6086.5519 104270.9078 -6167.6150 -6086.5519 LINE MINIMIZER BRACKET: DX 0.000601314 0.00120263 DU -2.39178 6.40457 DUDX -7081.98 -873.821 11529.9 PRESSURE: 869 -6421.03 176.389 -38.422 176.389 -5775.61 146.952 -38.422 146.952 -6216.71 GPRESSURE: 869 -6395.63 190.052 -22.7421 193.079 -5734.44 127.089 -41.8583 164.876 -6156.64 ENERGY: 869 1319.9538 891.3548 325.9290 0.0000 -43082.4277 4700.5094 0.0000 0.0000 0.0000 -35844.6807 0.0000 -35844.6807 -35844.6807 0.0000 -6137.7850 -6095.5710 104270.9078 -6137.7850 -6095.5710 LINE MINIMIZER BRACKET: DX 0.000120263 0.00108236 DU -0.0323075 6.43688 DUDX -873.821 367.222 11529.9 PRESSURE: 870 -6420.88 177.13 -38.7356 177.13 -5775.44 147.025 -38.7356 147.025 -6214.94 GPRESSURE: 870 -6396.3 190.544 -23.2341 193.683 -5735.01 126.9 -42.3628 164.785 -6156.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 1319.7125 891.2070 325.9441 0.0000 -43081.9587 4700.4079 0.0000 0.0000 0.0000 -35844.6873 0.0000 -35844.6873 -35844.6873 0.0000 -6137.0832 -6095.8608 104270.9078 -6137.0832 -6095.8608 LINE MINIMIZER BRACKET: DX 8.55358e-05 3.47269e-05 DU -0.0388592 0.00655167 DUDX -873.821 8.87771 367.222 LINE MINIMIZER REDUCING GRADIENT FROM 10910.9 TO 10.9109 PRESSURE: 871 -6395.77 178.775 -38.4562 178.775 -5751.12 142.585 -38.4562 142.585 -6165.05 GPRESSURE: 871 -6387.01 189.874 -27.9113 195.046 -5739.51 126.809 -37.7805 160.295 -6144.55 ENERGY: 871 1315.7990 889.8240 325.7371 0.0000 -43083.3487 4701.5871 0.0000 0.0000 0.0000 -35850.4015 0.0000 -35850.4015 -35850.4015 0.0000 -6103.9790 -6090.3540 104270.9078 -6103.9790 -6090.3540 PRESSURE: 872 -6374.45 180.313 -38.3462 180.313 -5730.18 137.962 -38.3462 137.962 -6118.83 GPRESSURE: 872 -6377.71 189.182 -32.6209 196.394 -5743.85 126.724 -33.1661 155.765 -6132.82 ENERGY: 872 1313.4993 889.1255 325.5405 0.0000 -43084.8056 4702.9824 0.0000 0.0000 0.0000 -35853.6579 0.0000 -35853.6579 -35853.6579 0.0000 -6074.4852 -6084.7939 104270.9078 -6074.4852 -6084.7939 PRESSURE: 873 -6343.16 183.023 -38.6222 183.023 -5698.29 128.189 -38.6222 128.189 -6037.43 GPRESSURE: 873 -6359.1 187.693 -42.1285 198.99 -5751.99 126.599 -23.8313 146.605 -6109.37 ENERGY: 873 1313.7449 889.7828 325.1786 0.0000 -43087.9133 4706.4207 0.0000 0.0000 0.0000 -35852.7863 0.0000 -35852.7863 -35852.7863 0.0000 -6026.2937 -6073.4835 104270.9078 -6026.2937 -6073.4835 LINE MINIMIZER BRACKET: DX 0.000636519 0.00127304 DU -3.25643 0.87161 DUDX -7047.35 -3183.01 4551.3 PRESSURE: 874 -6359.71 181.485 -38.381 181.485 -5715.43 134.023 -38.381 134.023 -6083.55 GPRESSURE: 874 -6370.03 188.586 -36.5189 197.479 -5747.28 126.665 -29.3438 152.009 -6123.16 ENERGY: 874 1312.8178 889.0643 325.3865 0.0000 -43086.0503 4704.2926 0.0000 0.0000 0.0000 -35854.4891 0.0000 -35854.4891 -35854.4891 0.0000 -6052.8994 -6080.1579 104270.9078 -6052.8994 -6080.1579 LINE MINIMIZER BRACKET: DX 0.00052384 0.000749197 DU -0.831172 1.70278 DUDX -3183.01 -1.65541 4551.3 LINE MINIMIZER REDUCING GRADIENT FROM 12230.9 TO 12.2309 PRESSURE: 875 -6346.4 178.489 -26.5199 178.489 -5720.65 142.007 -26.5199 142.007 -6108.23 GPRESSURE: 875 -6367.79 179.296 -34.7274 190.729 -5745.51 132.817 -21.546 151.026 -6131.9 ENERGY: 875 1313.2994 888.1991 325.4156 0.0000 -43092.9889 4706.0185 0.0000 0.0000 0.0000 -35860.0562 0.0000 -35860.0562 -35860.0562 0.0000 -6058.4253 -6081.7341 104270.9078 -6058.4253 -6081.7341 PRESSURE: 876 -6336.71 175.741 -14.8806 175.741 -5729.41 149.872 -14.8806 149.872 -6137.05 GPRESSURE: 876 -6365.3 170.086 -33.1455 184.054 -5743.66 138.913 -13.8795 149.982 -6140.68 ENERGY: 876 1315.7029 888.0172 325.4502 0.0000 -43099.9842 4707.9693 0.0000 0.0000 0.0000 -35862.8446 0.0000 -35862.8446 -35862.8446 0.0000 -6067.7245 -6083.2125 104270.9078 -6067.7245 -6083.2125 PRESSURE: 877 -6328.4 170.884 7.76212 170.884 -5757.64 165.151 7.76212 165.151 -6207.32 GPRESSURE: 877 -6359.81 151.788 -30.5863 170.815 -5739.77 150.857 1.09673 147.618 -6158.51 ENERGY: 877 1326.2767 889.7054 325.5358 0.0000 -43114.1802 4712.5498 0.0000 0.0000 0.0000 -35860.1124 0.0000 -35860.1124 -35860.1124 0.0000 -6097.7906 -6086.0276 104270.9078 -6097.7906 -6086.0276 LINE MINIMIZER BRACKET: DX 0.000568094 0.00113619 DU -2.78835 2.73219 DUDX -7355.24 -2477.6 7288.42 PRESSURE: 878 -6333.2 174.425 -9.05773 174.425 -5735.24 153.795 -9.05773 153.795 -6153.3 GPRESSURE: 878 -6363.97 165.425 -32.4224 180.679 -5742.71 141.965 -10.0379 149.407 -6145.18 ENERGY: 878 1317.6578 888.1864 325.4699 0.0000 -43103.5614 4709.0456 0.0000 0.0000 0.0000 -35863.2018 0.0000 -35863.2018 -35863.2018 0.0000 -6073.9116 -6083.9508 104270.9078 -6073.9116 -6083.9508 LINE MINIMIZER BRACKET: DX 0.000288289 0.000847899 DU -0.357205 3.08939 DUDX -2477.6 -1.21003 7288.42 LINE MINIMIZER REDUCING GRADIENT FROM 10257.6 TO 10.2576 PRESSURE: 879 -6357.95 176.449 -13.3312 176.449 -5755.82 146.889 -13.3312 146.889 -6163.18 GPRESSURE: 879 -6363.54 169.604 -39.3946 183.788 -5745.17 138.635 -15.7532 147.44 -6141.71 ENERGY: 879 1318.9271 887.5265 325.4574 0.0000 -43111.4039 4711.1753 0.0000 0.0000 0.0000 -35868.3174 0.0000 -35868.3174 -35868.3174 0.0000 -6092.3198 -6083.4746 104270.9078 -6092.3198 -6083.4746 PRESSURE: 880 -6385.76 178.511 -17.4899 178.511 -5779.27 139.997 -17.4899 139.997 -6176.36 GPRESSURE: 880 -6362.99 173.817 -46.373 186.938 -5747.54 135.373 -21.4545 145.51 -6138.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 1321.6307 887.3503 325.4518 0.0000 -43119.2954 4713.4747 0.0000 0.0000 0.0000 -35871.3880 0.0000 -35871.3880 -35871.3880 0.0000 -6113.7942 -6082.9614 104270.9078 -6113.7942 -6082.9614 PRESSURE: 881 -6450.35 182.879 -25.3877 182.879 -5834.52 126.349 -25.3877 126.349 -6212.57 GPRESSURE: 881 -6361.34 182.479 -60.2669 193.487 -5751.82 129.133 -32.7334 141.859 -6131.93 ENERGY: 881 1331.3415 888.4485 325.4602 0.0000 -43135.2022 4718.5857 0.0000 0.0000 0.0000 -35871.3664 0.0000 -35871.3664 -35871.3664 0.0000 -6165.8127 -6081.6968 104270.9078 -6165.8127 -6081.6968 LINE MINIMIZER BRACKET: DX 0.000598767 0.00119753 DU -3.07058 0.0216063 DUDX -6833.47 -3408.52 3446.79 PRESSURE: 882 -6416.39 180.65 -21.488 180.65 -5805.35 133.192 -21.488 133.192 -6192.74 GPRESSURE: 882 -6362.27 178.095 -53.2913 190.162 -5749.75 132.229 -27.0849 143.666 -6135.13 ENERGY: 882 1325.7431 887.6548 325.4527 0.0000 -43127.1880 4715.9310 0.0000 0.0000 0.0000 -35872.4064 0.0000 -35872.4064 -35872.4064 0.0000 -6138.1635 -6082.3802 104270.9078 -6138.1635 -6082.3802 LINE MINIMIZER BRACKET: DX 0.000595614 0.00060192 DU -1.01841 1.04001 DUDX -3408.52 -0.037352 3446.79 LINE MINIMIZER REDUCING GRADIENT FROM 12712.6 TO 12.7126 PRESSURE: 883 -6410.5 177.367 -16.4632 177.367 -5786.19 136.861 -16.4632 136.861 -6172.96 GPRESSURE: 883 -6367.57 174.304 -43.392 181.925 -5740.22 133.134 -22.4513 142.661 -6134.19 ENERGY: 883 1322.4989 886.2788 325.5456 0.0000 -43130.3201 4718.2776 0.0000 0.0000 0.0000 -35877.7193 0.0000 -35877.7193 -35877.7193 0.0000 -6123.2169 -6080.6630 104270.9078 -6123.2169 -6080.6630 PRESSURE: 884 -6408.18 174.241 -11.3659 174.241 -5770.5 140.213 -11.3659 140.213 -6157.11 GPRESSURE: 884 -6372.86 170.532 -33.4149 173.678 -5730.54 133.94 -17.7118 141.585 -6133.43 ENERGY: 884 1320.9734 885.4787 325.6465 0.0000 -43133.5050 4720.8033 0.0000 0.0000 0.0000 -35880.6031 0.0000 -35880.6031 -35880.6031 0.0000 -6111.9306 -6078.9415 104270.9078 -6111.9306 -6078.9415 PRESSURE: 885 -6414.27 168.495 -0.857934 168.495 -5749.64 146.069 -0.857934 146.069 -6137.04 GPRESSURE: 885 -6383.38 163.087 -13.1214 157.195 -5710.74 135.357 -7.79799 139.323 -6132.27 ENERGY: 885 1323.0793 885.6063 325.8724 0.0000 -43140.0320 4726.3972 0.0000 0.0000 0.0000 -35879.0768 0.0000 -35879.0768 -35879.0768 0.0000 -6100.3164 -6075.4654 104270.9078 -6100.3164 -6075.4654 LINE MINIMIZER BRACKET: DX 0.000513607 0.00102721 DU -2.88385 1.52629 DUDX -7984 -3253.74 6215.82 PRESSURE: 886 -6408.68 172.193 -7.80618 172.193 -5761.76 142.356 -7.80618 142.356 -6148.46 GPRESSURE: 886 -6376.51 167.964 -26.5004 168.019 -5723.81 134.461 -14.3757 140.83 -6132.96 ENERGY: 886 1320.9211 885.2628 325.7204 0.0000 -43135.7219 4722.6415 0.0000 0.0000 0.0000 -35881.1761 0.0000 -35881.1761 -35881.1761 0.0000 -6106.3000 -6077.7560 104270.9078 -6106.3000 -6077.7560 LINE MINIMIZER BRACKET: DX 0.000352593 0.000674622 DU -0.572986 2.09927 DUDX -3253.74 -4.93549 6215.82 LINE MINIMIZER REDUCING GRADIENT FROM 10310.5 TO 10.3105 PRESSURE: 887 -6392.88 177.073 -20.0331 177.073 -5746.36 135.073 -20.0331 135.073 -6134.22 GPRESSURE: 887 -6369.91 173.549 -35.7826 171.501 -5726.33 129.182 -24.4724 140.526 -6129.25 ENERGY: 887 1318.3092 885.0263 325.8657 0.0000 -43139.5132 4724.3571 0.0000 0.0000 0.0000 -35885.9548 0.0000 -35885.9548 -35885.9548 0.0000 -6091.1526 -6075.1651 104270.9078 -6091.1526 -6075.1651 PRESSURE: 888 -6379.97 182.06 -32.167 182.06 -5733.81 127.743 -32.167 127.743 -6123.08 GPRESSURE: 888 -6363.22 179.185 -45.1131 175.016 -5728.95 123.93 -34.5611 140.241 -6125.62 ENERGY: 888 1317.1294 885.1857 326.0175 0.0000 -43143.3508 4726.2029 0.0000 0.0000 0.0000 -35888.8154 0.0000 -35888.8154 -35888.8154 0.0000 -6078.9522 -6072.5948 104270.9078 -6078.9522 -6072.5948 PRESSURE: 889 -6362.67 192.284 -56.1212 192.284 -5717.2 112.909 -56.1212 112.909 -6110.08 GPRESSURE: 889 -6349.35 190.53 -63.8785 182.058 -5734.4 113.484 -54.6948 139.694 -6118.55 ENERGY: 889 1319.0639 886.6897 326.3403 0.0000 -43151.1520 4730.2888 0.0000 0.0000 0.0000 -35888.7692 0.0000 -35888.7692 -35888.7692 0.0000 -6063.3150 -6067.4351 104270.9078 -6063.3150 -6067.4351 LINE MINIMIZER BRACKET: DX 0.000557332 0.00111466 DU -2.86059 0.046215 DUDX -6858.53 -3407.65 3493.74 PRESSURE: 890 -6369.99 187.061 -44.0449 187.061 -5724.16 120.441 -44.0449 120.441 -6115.1 GPRESSURE: 890 -6356.43 184.769 -54.3579 178.484 -5731.58 118.759 -44.5077 139.965 -6122.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 1317.3695 885.7313 326.1737 0.0000 -43147.1795 4728.1552 0.0000 0.0000 0.0000 -35889.7497 0.0000 -35889.7497 -35889.7497 0.0000 -6069.7495 -6070.0311 104270.9078 -6069.7495 -6070.0311 LINE MINIMIZER BRACKET: DX 0.000550632 0.000564031 DU -0.934292 0.980507 DUDX -3407.65 1.36361 3493.74 LINE MINIMIZER REDUCING GRADIENT FROM 13839.1 TO 13.8391 PRESSURE: 891 -6375.67 184.044 -42.5117 184.044 -5734.46 129.793 -42.5117 129.793 -6132.33 GPRESSURE: 891 -6355.71 184.584 -55.7468 175.238 -5726.8 121.49 -44.6354 140.167 -6128.15 ENERGY: 891 1318.1011 886.3686 326.3746 0.0000 -43156.4356 4730.3798 0.0000 0.0000 0.0000 -35895.2114 0.0000 -35895.2114 -35895.2114 0.0000 -6080.8179 -6070.2173 104270.9078 -6080.8179 -6070.2173 PRESSURE: 892 -6384.85 181.167 -40.7802 181.167 -5747.95 138.827 -40.7802 138.827 -6153.22 GPRESSURE: 892 -6354.82 184.457 -57.1113 172.026 -5721.89 124.082 -44.7078 140.199 -6134.25 ENERGY: 892 1320.1197 887.4902 326.5822 0.0000 -43165.7460 4732.7674 0.0000 0.0000 0.0000 -35898.7864 0.0000 -35898.7864 -35898.7864 0.0000 -6095.3401 -6070.3207 104270.9078 -6095.3401 -6070.3207 PRESSURE: 893 -6413.71 175.918 -36.819 175.918 -5784.8 155.892 -36.819 155.892 -6206 GPRESSURE: 893 -6352.49 184.456 -59.8736 165.779 -5712 128.807 -44.7795 139.705 -6146.61 ENERGY: 893 1328.0271 891.1844 327.0173 0.0000 -43184.5529 4738.0377 0.0000 0.0000 0.0000 -35900.2863 0.0000 -35900.2863 -35900.2863 0.0000 -6134.8364 -6070.3667 104270.9078 -6134.8364 -6070.3667 PRESSURE: 894 -6513.62 167.339 -26.6989 167.339 -5897.46 186.178 -26.6989 186.178 -6355.39 GPRESSURE: 894 -6345.88 185.319 -65.361 153.837 -5691.33 136.629 -44.4582 136.698 -6171.72 ENERGY: 894 1359.4276 904.3656 327.9663 0.0000 -43222.9207 4750.6097 0.0000 0.0000 0.0000 -35880.5515 0.0000 -35880.5515 -35880.5515 0.0000 -6255.4904 -6069.6430 104270.9078 -6255.4904 -6069.6430 LINE MINIMIZER BRACKET: DX 0.000924206 0.00184841 DU -1.49988 19.7349 DUDX -5702.2 2462.29 18930.1 PRESSURE: 895 -6403.51 177.443 -38.0846 177.443 -5772.31 150.882 -38.0846 150.882 -6188.54 GPRESSURE: 895 -6353.24 184.434 -59.0389 167.652 -5714.99 127.438 -44.7698 139.923 -6142.85 ENERGY: 895 1325.0999 889.8675 326.8834 0.0000 -43178.8563 4736.3794 0.0000 0.0000 0.0000 -35900.6261 0.0000 -35900.6261 -35900.6261 0.0000 -6121.4559 -6070.3643 104270.9078 -6121.4559 -6070.3643 LINE MINIMIZER BRACKET: DX 0.000645679 0.000278526 DU -1.8397 0.339818 DUDX -5702.2 -1.95321 2462.29 LINE MINIMIZER REDUCING GRADIENT FROM 11947.6 TO 11.9476 PRESSURE: 896 -6395.52 188.634 -61.9189 188.634 -5732.82 139.351 -61.9189 139.351 -6127.87 GPRESSURE: 896 -6356.4 187.491 -66.6728 165.968 -5706.71 124.129 -48.8561 136.405 -6113.62 ENERGY: 896 1322.4959 890.5092 326.9965 0.0000 -43188.7007 4740.3087 0.0000 0.0000 0.0000 -35908.3905 0.0000 -35908.3905 -35908.3905 0.0000 -6085.4033 -6058.9100 104270.9078 -6085.4033 -6058.9100 PRESSURE: 897 -6400.61 200.235 -85.4982 200.235 -5705.28 126.928 -85.4982 126.928 -6080.48 GPRESSURE: 897 -6359.33 190.591 -74.132 164.291 -5698.73 120.619 -52.6987 132.538 -6084.74 ENERGY: 897 1325.7626 892.9387 327.1321 0.0000 -43198.7743 4744.7674 0.0000 0.0000 0.0000 -35908.1735 0.0000 -35908.1735 -35908.1735 0.0000 -6062.1237 -6047.6034 104270.9078 -6062.1237 -6047.6034 LINE MINIMIZER BRACKET: DX 0.000983045 0.000983045 DU -7.76432 0.217017 DUDX -11947.6 -3836.44 4285.73 PRESSURE: 898 -6396.32 194.063 -73.0882 194.063 -5718.28 133.598 -73.0882 133.598 -6103.81 GPRESSURE: 898 -6357.85 188.945 -70.2116 165.168 -5702.87 122.503 -50.693 134.629 -6099.92 ENERGY: 898 1323.3087 891.4348 327.0578 0.0000 -43193.4339 4742.3500 0.0000 0.0000 0.0000 -35909.2826 0.0000 -35909.2826 -35909.2826 0.0000 -6072.8041 -6053.5455 104270.9078 -6072.8041 -6053.5455 LINE MINIMIZER BRACKET: DX 0.000464778 0.000518267 DU -0.892176 1.10919 DUDX -3836.44 1.70747 4285.73 LINE MINIMIZER REDUCING GRADIENT FROM 11515.4 TO 11.5154 PRESSURE: 899 -6352.12 196.5 -77.1353 196.5 -5693.8 133.806 -77.1353 133.806 -6081.76 GPRESSURE: 899 -6342.89 194.42 -70.5753 172.138 -5697.86 127.124 -50.6039 136.197 -6092.93 ENERGY: 899 1320.2507 890.9430 327.0901 0.0000 -43196.5160 4744.1057 0.0000 0.0000 0.0000 -35914.1265 0.0000 -35914.1265 -35914.1265 0.0000 -6042.5583 -6044.5612 104270.9078 -6042.5583 -6044.5612 PRESSURE: 900 -6310.74 199.082 -81.0948 199.082 -5672.01 133.909 -81.0948 133.909 -6062.62 GPRESSURE: 900 -6327.86 199.961 -70.9123 179.2 -5692.81 131.698 -50.4649 137.729 -6085.99 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 1318.1363 890.8605 327.1283 0.0000 -43199.6589 4745.9857 0.0000 0.0000 0.0000 -35917.5481 0.0000 -35917.5481 -35917.5481 0.0000 -6015.1226 -6035.5520 104270.9078 -6015.1226 -6035.5520 PRESSURE: 901 -6236.4 204.478 -88.7766 204.478 -5636.45 133.682 -88.7766 133.682 -6032.96 GPRESSURE: 901 -6297.51 211.043 -71.53 193.386 -5682.47 140.6 -50.0648 140.574 -6072.16 ENERGY: 901 1316.7391 891.9241 327.2223 0.0000 -43206.1186 4750.1266 0.0000 0.0000 0.0000 -35920.1066 0.0000 -35920.1066 -35920.1066 0.0000 -5968.6043 -6017.3796 104270.9078 -5968.6043 -6017.3796 PRESSURE: 902 -6121.16 216.541 -103.146 216.541 -5597.03 131.558 -103.146 131.558 -6008.06 GPRESSURE: 902 -6235.28 233.6 -72.4855 222.406 -5660.62 157.603 -48.728 145.587 -6044.58 ENERGY: 902 1325.3092 898.9632 327.4805 0.0000 -43219.7355 4759.9964 0.0000 0.0000 0.0000 -35907.9862 0.0000 -35907.9862 -35907.9862 0.0000 -5908.7475 -5980.1612 104270.9078 -5908.7475 -5980.1612 LINE MINIMIZER BRACKET: DX 0.000965397 0.00193079 DU -2.55847 12.1204 DUDX -5605.18 321.04 12265.8 PRESSURE: 903 -6243.34 203.922 -88.0185 203.922 -5639.53 133.73 -88.0185 133.73 -6035.42 GPRESSURE: 903 -6300.57 209.932 -71.4678 191.96 -5683.52 139.724 -50.1077 140.302 -6073.54 ENERGY: 903 1316.7088 891.7440 327.2119 0.0000 -43205.4630 4749.6893 0.0000 0.0000 0.0000 -35920.1091 0.0000 -35920.1091 -35920.1091 0.0000 -5972.7602 -6019.2110 104270.9078 -5972.7602 -6019.2110 LINE MINIMIZER BRACKET: DX 0.000868857 9.65397e-05 DU -2.56102 0.00255475 DUDX -5605.18 -272.64 321.04 PRESSURE: 904 -6240.17 204.176 -88.3666 204.176 -5638.11 133.709 -88.3666 133.709 -6034.28 GPRESSURE: 904 -6299.18 210.44 -71.4987 192.611 -5683.04 140.123 -50.0901 140.427 -6072.91 ENERGY: 904 1316.7179 891.8240 327.2166 0.0000 -43205.7609 4749.8879 0.0000 0.0000 0.0000 -35920.1145 0.0000 -35920.1145 -35920.1145 0.0000 -5970.8497 -6018.3739 104270.9078 -5970.8497 -6018.3739 LINE MINIMIZER BRACKET: DX 4.39992e-05 5.25405e-05 DU -0.00536367 0.00791842 DUDX -272.64 -2.08768 321.04 LINE MINIMIZER REDUCING GRADIENT FROM 14496.5 TO 14.4965 PRESSURE: 905 -6300.03 212.796 -75.7676 212.796 -5670.15 129.474 -75.7676 129.474 -6072.18 GPRESSURE: 905 -6304.7 207.957 -84.6958 205.146 -5665.01 132.79 -54.7707 131.044 -6090.27 ENERGY: 905 1319.7708 893.2563 327.2263 0.0000 -43223.6567 4755.0630 0.0000 0.0000 0.0000 -35928.3403 0.0000 -35928.3403 -35928.3403 0.0000 -6014.1173 -6019.9934 104270.9078 -6014.1173 -6019.9934 PRESSURE: 906 -6374.78 222.293 -63.2813 222.293 -5715.35 124.451 -63.2813 124.451 -6124.23 GPRESSURE: 906 -6309.99 205.791 -98.3731 218.078 -5646.68 125.123 -59.7808 121.316 -6107.86 ENERGY: 906 1328.7013 896.4288 327.2683 0.0000 -43241.8491 4760.8398 0.0000 0.0000 0.0000 -35928.6108 0.0000 -35928.6108 -35928.6108 0.0000 -6071.4547 -6021.5115 104270.9078 -6071.4547 -6021.5115 PRESSURE: 907 -6568.77 243.836 -38.5293 243.836 -5844.74 111.796 -38.5293 111.796 -6270.76 GPRESSURE: 907 -6319.61 202.453 -127.002 245.177 -5608.57 108.757 -70.6184 100.79 -6143.65 ENERGY: 907 1364.3130 908.0197 327.4489 0.0000 -43279.1534 4774.3087 0.0000 0.0000 0.0000 -35905.0631 0.0000 -35905.0631 -35905.0631 0.0000 -6228.0897 -6023.9420 104270.9078 -6228.0897 -6023.9420 LINE MINIMIZER BRACKET: DX 0.000840566 0.00168113 DU -0.270518 23.5477 DUDX -5061.21 4427.75 23646.1 PRESSURE: 908 -6338.12 217.763 -69.0854 217.763 -5692.65 126.901 -69.0854 126.901 -6098.21 GPRESSURE: 908 -6307.58 206.765 -91.9378 212.003 -5655.27 128.746 -57.4018 125.902 -6099.64 ENERGY: 908 1323.8059 894.7332 327.2447 0.0000 -43233.3343 4758.0706 0.0000 0.0000 0.0000 -35929.4798 0.0000 -35929.4798 -35929.4798 0.0000 -6042.9923 -6020.8312 104270.9078 -6042.9923 -6020.8312 LINE MINIMIZER BRACKET: DX 0.000448761 0.000391805 DU -1.13951 0.868992 DUDX -5061.21 -3.17919 4427.75 LINE MINIMIZER REDUCING GRADIENT FROM 11295.5 TO 11.2955 PRESSURE: 909 -6349.79 226.384 -83.8896 226.384 -5713.98 145.371 -83.8896 145.371 -6101.33 GPRESSURE: 909 -6306.04 224.299 -86.1508 232.755 -5668.02 140.336 -58.331 146.291 -6084.99 ENERGY: 909 1325.5410 894.1683 327.1529 0.0000 -43246.2636 4762.2435 0.0000 0.0000 0.0000 -35937.1579 0.0000 -35937.1579 -35937.1579 0.0000 -6055.0309 -6019.6801 104270.9078 -6055.0309 -6019.6801 PRESSURE: 910 -6372.8 235.492 -98.6845 235.492 -5745.51 163.86 -98.6845 163.86 -6115.67 GPRESSURE: 910 -6304.37 242.003 -80.3171 253.668 -5680.67 151.954 -59.0789 166.755 -6070.52 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 1331.6001 894.8452 327.0801 0.0000 -43259.4687 4766.9054 0.0000 0.0000 0.0000 -35939.0379 0.0000 -35939.0379 -35939.0379 0.0000 -6077.9909 -6018.5204 104270.9078 -6077.9909 -6018.5204 PRESSURE: 911 -6452.11 254.959 -128.32 254.959 -5838.88 200.697 -128.32 200.697 -6177.68 GPRESSURE: 911 -6299.89 277.841 -68.6007 295.886 -5705.44 175.296 -60.1348 207.88 -6041.71 ENERGY: 911 1356.7649 899.9397 326.9914 0.0000 -43286.6716 4777.7778 0.0000 0.0000 0.0000 -35925.1978 0.0000 -35925.1978 -35925.1978 0.0000 -6156.2234 -6015.6814 104270.9078 -6156.2234 -6015.6814 LINE MINIMIZER BRACKET: DX 0.000937254 0.00187451 DU -1.88004 13.8401 DUDX -5108.66 1110.54 13695.6 PRESSURE: 912 -6367.85 233.823 -96.0365 233.823 -5739.12 160.566 -96.0365 160.566 -6112.3 GPRESSURE: 912 -6304.66 238.825 -81.347 249.917 -5678.4 149.881 -58.946 163.103 -6073.09 ENERGY: 912 1330.2033 894.6335 327.0916 0.0000 -43257.0931 4766.0382 0.0000 0.0000 0.0000 -35939.1264 0.0000 -35939.1264 -35939.1264 0.0000 -6073.0905 -6018.7179 104270.9078 -6073.0905 -6018.7179 LINE MINIMIZER BRACKET: DX 0.000770259 0.000166994 DU -1.96851 0.0884764 DUDX -5108.66 -0.46239 1110.54 LINE MINIMIZER REDUCING GRADIENT FROM 15209.9 TO 15.2099 PRESSURE: 913 -6312.95 221.189 -79.2091 221.189 -5689.39 154.635 -79.2091 154.635 -6087.2 GPRESSURE: 913 -6290.65 227.256 -62.8503 239.323 -5656.37 149.813 -47.1075 164.781 -6066.89 ENERGY: 913 1325.2114 892.9180 326.7977 0.0000 -43263.4596 4770.4195 0.0000 0.0000 0.0000 -35948.1130 0.0000 -35948.1130 -35948.1130 0.0000 -6029.8443 -6004.6373 104270.9078 -6029.8443 -6004.6373 PRESSURE: 914 -6271.87 208.907 -62.0202 208.907 -5651.96 147.817 -62.0202 147.817 -6075.82 GPRESSURE: 914 -6276.08 215.955 -44.2812 228.914 -5633.2 149.23 -35.113 165.808 -6060.22 ENERGY: 914 1324.4752 892.5798 326.5222 0.0000 -43270.1960 4775.4458 0.0000 0.0000 0.0000 -35951.1728 0.0000 -35951.1728 -35951.1728 0.0000 -5999.8848 -5989.8326 104270.9078 -5999.8848 -5989.8326 PRESSURE: 915 -6231.55 185.598 -26.719 185.598 -5613.73 131.452 -26.719 131.452 -6093.7 GPRESSURE: 915 -6245.48 194.465 -7.06822 208.991 -5583.09 146.796 -10.7662 166.132 -6044.85 ENERGY: 915 1335.8562 896.0415 326.0272 0.0000 -43284.8566 4787.5894 0.0000 0.0000 0.0000 -35939.3423 0.0000 -35939.3423 -35939.3423 0.0000 -5979.6611 -5957.8064 104270.9078 -5979.6611 -5957.8064 LINE MINIMIZER BRACKET: DX 0.000783688 0.00156738 DU -3.05988 11.8305 DUDX -7690.21 -120.485 15287.7 PRESSURE: 916 -6265.36 206.502 -58.5408 206.502 -5645.95 146.363 -58.5408 146.363 -6075.15 GPRESSURE: 916 -6273.14 213.737 -40.5593 226.865 -5628.42 149.075 -32.6953 165.956 -6058.79 ENERGY: 916 1324.8399 892.6776 326.4694 0.0000 -43271.5903 4776.5317 0.0000 0.0000 0.0000 -35951.0717 0.0000 -35951.0717 -35951.0717 0.0000 -5995.4881 -5986.7839 104270.9078 -5995.4881 -5986.7839 LINE MINIMIZER BRACKET: DX 0.000783688 0.000156738 DU -3.05988 0.101114 DUDX -7690.21 -120.485 1402.08 PRESSURE: 917 -6271.19 208.666 -61.6699 208.666 -5651.34 147.677 -61.6699 147.677 -6075.73 GPRESSURE: 917 -6275.78 215.732 -43.906 228.708 -5632.72 149.219 -34.8683 165.827 -6060.08 ENERGY: 917 1324.5040 892.5871 326.5169 0.0000 -43270.3341 4775.5532 0.0000 0.0000 0.0000 -35951.1729 0.0000 -35951.1729 -35951.1729 0.0000 -5999.4186 -5989.5265 104270.9078 -5999.4186 -5989.5265 LINE MINIMIZER BRACKET: DX 1.56738e-05 0.000141064 DU -5.33725e-05 0.101168 DUDX -120.485 31.6196 1402.08 LINE MINIMIZER REDUCING GRADIENT FROM 13453.9 TO 13.4539 PRESSURE: 918 -6281.1 217.126 -61.8332 217.126 -5651.07 165.076 -61.8332 165.076 -6078.47 GPRESSURE: 918 -6271.78 215.827 -55.3171 226.197 -5632.84 159.507 -49.7033 178.273 -6065.04 ENERGY: 918 1324.4998 891.9587 326.5805 0.0000 -43282.8600 4780.8393 0.0000 0.0000 0.0000 -35958.9817 0.0000 -35958.9817 -35958.9817 0.0000 -6003.5486 -5989.8879 104270.9078 -6003.5486 -5989.8879 PRESSURE: 919 -6304.54 226.612 -61.561 226.612 -5662.34 182.447 -61.561 182.447 -6093.97 GPRESSURE: 919 -6267.85 216.478 -66.6964 224.16 -5632.54 169.916 -64.4644 190.738 -6069.71 ENERGY: 919 1329.2319 892.9350 326.6619 0.0000 -43295.7427 4786.7330 0.0000 0.0000 0.0000 -35960.1808 0.0000 -35960.1808 -35960.1808 0.0000 -6020.2838 -5990.0302 104270.9078 -6020.2838 -5990.0302 PRESSURE: 920 -6391.39 248.42 -59.5998 248.42 -5718.63 216.678 -59.5998 216.678 -6162.58 GPRESSURE: 920 -6259.49 219.363 -89.2253 221.438 -5629.74 191.044 -93.6127 215.613 -6077.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 1353.0090 899.6997 326.8774 0.0000 -43322.5322 4800.4983 0.0000 0.0000 0.0000 -35942.4479 0.0000 -35942.4479 -35942.4479 0.0000 -6090.8672 -5988.8722 104270.9078 -6090.8672 -5988.8722 LINE MINIMIZER BRACKET: DX 0.000825899 0.0016518 DU -1.19914 17.733 DUDX -5460.25 2587.55 18947.7 PRESSURE: 921 -6295.55 223.474 -61.7003 223.474 -5657.5 176.893 -61.7003 176.893 -6087.62 GPRESSURE: 921 -6269.09 216.219 -63.0613 224.77 -5632.71 166.572 -59.751 186.746 -6068.25 ENERGY: 921 1327.1997 892.4477 326.6339 0.0000 -43291.5777 4784.7770 0.0000 0.0000 0.0000 -35960.5193 0.0000 -35960.5193 -35960.5193 0.0000 -6013.5589 -5990.0170 104270.9078 -6013.5589 -5990.0170 LINE MINIMIZER BRACKET: DX 0.000561377 0.000264522 DU -1.53764 0.338504 DUDX -5460.25 2.5409 2587.55 LINE MINIMIZER REDUCING GRADIENT FROM 10024.2 TO 10.0242 PRESSURE: 922 -6314.16 210.111 -54.4872 210.111 -5677.45 183.33 -54.4872 183.33 -6091.93 GPRESSURE: 922 -6269.52 207.099 -56.0695 214.303 -5635.93 161.811 -57.2845 182.337 -6073.23 ENERGY: 922 1328.8245 894.1688 326.6557 0.0000 -43305.9969 4789.3415 0.0000 0.0000 0.0000 -35967.0065 0.0000 -35967.0065 -35967.0065 0.0000 -6027.8473 -5992.8910 104270.9078 -6027.8473 -5992.8910 PRESSURE: 923 -6342.69 196.669 -47.2324 196.669 -5706.58 188.794 -47.2324 188.794 -6106.02 GPRESSURE: 923 -6270.03 198.064 -49.1356 203.935 -5639.18 156.615 -54.7173 177.513 -6078.24 ENERGY: 923 1334.7787 897.0243 326.6955 0.0000 -43320.6407 4794.3174 0.0000 0.0000 0.0000 -35967.8247 0.0000 -35967.8247 -35967.8247 0.0000 -6051.7622 -5995.8163 104270.9078 -6051.7622 -5995.8163 PRESSURE: 924 -6429.36 169.753 -32.6203 169.753 -5792.2 196.664 -32.6203 196.664 -6163.64 GPRESSURE: 924 -6271.15 180.563 -35.4303 183.825 -5645.61 145.011 -49.2769 166.651 -6088.37 ENERGY: 924 1359.6787 906.1386 326.8297 0.0000 -43350.6504 4805.5968 0.0000 0.0000 0.0000 -35952.4065 0.0000 -35952.4065 -35952.4065 0.0000 -6128.3997 -6001.7071 104270.9078 -6128.3997 -6001.7071 LINE MINIMIZER BRACKET: DX 0.000928523 0.00185705 DU -0.818282 15.4182 DUDX -3936.64 2166.08 14466.3 PRESSURE: 925 -6331.4 201.457 -49.8192 201.457 -5695.17 186.963 -49.8192 186.963 -6099.86 GPRESSURE: 925 -6269.82 201.266 -51.5983 207.608 -5638.01 158.508 -55.6461 179.271 -6076.43 ENERGY: 925 1332.1669 895.8795 326.6793 0.0000 -43315.4061 4792.5005 0.0000 0.0000 0.0000 -35968.1799 0.0000 -35968.1799 -35968.1799 0.0000 -6042.1435 -5994.7545 104270.9078 -6042.1435 -5994.7545 LINE MINIMIZER BRACKET: DX 0.000598522 0.000330001 DU -1.17342 0.355138 DUDX -3936.64 -5.3513 2166.08 LINE MINIMIZER REDUCING GRADIENT FROM 11782.9 TO 11.7829 PRESSURE: 926 -6304.86 207.001 -63.8164 207.001 -5661.73 174.974 -63.8164 174.974 -6063.92 GPRESSURE: 926 -6264.48 203.411 -56.0548 211.878 -5626.42 154.016 -60.9839 172.796 -6052.38 ENERGY: 926 1329.3837 896.8957 326.6406 0.0000 -43326.1638 4797.3061 0.0000 0.0000 0.0000 -35975.9375 0.0000 -35975.9375 -35975.9375 0.0000 -6010.1710 -5981.0934 104270.9078 -6010.1710 -5981.0934 PRESSURE: 927 -6288.76 212.886 -77.7116 212.886 -5637.85 162.875 -77.7116 162.875 -6038.2 GPRESSURE: 927 -6258.62 205.771 -60.6581 216.318 -5614.25 149.508 -66.3238 166.253 -6027.87 ENERGY: 927 1329.4469 898.8897 326.6137 0.0000 -43337.1715 4802.5785 0.0000 0.0000 0.0000 -35979.6428 0.0000 -35979.6428 -35979.6428 0.0000 -5988.2719 -5966.9111 104270.9078 -5988.2719 -5966.9111 PRESSURE: 928 -6287.99 225.462 -105.109 225.462 -5618.73 137.966 -105.109 137.966 -6017.19 GPRESSURE: 928 -6245.35 211.158 -70.1226 225.778 -5588.17 140.378 -76.8166 152.861 -5977 ENERGY: 928 1338.2524 905.7996 326.5941 0.0000 -43359.9946 4814.6420 0.0000 0.0000 0.0000 -35974.7065 0.0000 -35974.7065 -35974.7065 0.0000 -5974.6354 -5936.8406 104270.9078 -5974.6354 -5936.8406 LINE MINIMIZER BRACKET: DX 0.000828185 0.00165637 DU -3.70522 4.9363 DUDX -6929.08 -2017.78 8057.12 PRESSURE: 929 -6285.26 215.355 -83.252 215.355 -5630.93 157.908 -83.252 157.908 -6030.7 GPRESSURE: 929 -6256.14 206.795 -62.5115 218.173 -5609.19 147.651 -68.4342 163.557 -6017.8 ENERGY: 929 1330.2858 899.9711 326.6060 0.0000 -43341.6920 4804.8457 0.0000 0.0000 0.0000 -35979.9835 0.0000 -35979.9835 -35979.9835 0.0000 -5982.2951 -5961.0433 104270.9078 -5982.2951 -5961.0433 LINE MINIMIZER BRACKET: DX 0.000334354 0.00132202 DU -0.340716 5.27702 DUDX -2017.78 -14.1352 8057.12 PRESSURE: 930 -6284.34 216.339 -85.4572 216.339 -5628.62 155.944 -85.4572 155.944 -6028.18 GPRESSURE: 930 -6255.12 207.205 -63.2678 218.91 -5607.17 146.925 -69.2859 162.498 -6013.8 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 1330.7474 900.4425 326.6035 0.0000 -43343.4913 4805.7649 0.0000 0.0000 0.0000 -35979.9331 0.0000 -35979.9331 -35979.9331 0.0000 -5980.3826 -5958.6964 104270.9078 -5980.3826 -5958.6964 LINE MINIMIZER BRACKET: DX 0.000334354 0.000132202 DU -0.340716 0.0503896 DUDX -2017.78 -14.1352 781.841 PRESSURE: 931 -6285.16 215.453 -83.472 215.453 -5630.68 157.709 -83.472 157.709 -6030.43 GPRESSURE: 931 -6256.03 206.836 -62.5863 218.246 -5608.99 147.575 -68.5191 163.448 -6017.4 ENERGY: 931 1330.3286 900.0171 326.6058 0.0000 -43341.8716 4804.9370 0.0000 0.0000 0.0000 -35979.9831 0.0000 -35979.9831 -35979.9831 0.0000 -5982.0919 -5960.8089 104270.9078 -5982.0919 -5960.8089 LINE MINIMIZER BRACKET: DX 0.000334354 1.32202e-05 DU -0.340716 0.000392073 DUDX -2017.78 -14.1352 65.3679 PRESSURE: 932 -6285.25 215.371 -83.2864 215.371 -5630.88 157.876 -83.2864 157.876 -6030.65 GPRESSURE: 932 -6256.12 206.802 -62.5225 218.185 -5609.16 147.639 -68.4467 163.539 -6017.73 ENERGY: 932 1330.2926 899.9785 326.6060 0.0000 -43341.7206 4804.8604 0.0000 0.0000 0.0000 -35979.9831 0.0000 -35979.9831 -35979.9831 0.0000 -5982.2602 -5961.0036 104270.9078 -5982.2602 -5961.0036 LINE MINIMIZER BRACKET: DX 0.000334354 2.13358e-06 DU -0.340716 0.000356392 DUDX -2017.78 -14.1352 -1.30803 PRESSURE: 933 -6285.26 215.355 -83.252 215.355 -5630.93 157.908 -83.252 157.908 -6030.7 GPRESSURE: 933 -6256.14 206.795 -62.5115 218.173 -5609.19 147.651 -68.4342 163.557 -6017.8 ENERGY: 933 1330.2858 899.9711 326.6060 0.0000 -43341.6920 4804.8457 0.0000 0.0000 0.0000 -35979.9835 0.0000 -35979.9835 -35979.9835 0.0000 -5982.2951 -5961.0433 104270.9078 -5982.2951 -5961.0433 LINE MINIMIZER REDUCING GRADIENT FROM 15446.3 TO 15.4463 PRESSURE: 934 -6247.3 218.968 -52.5955 218.968 -5607.63 157.035 -52.5955 157.035 -6002.6 GPRESSURE: 934 -6241.9 208.728 -50.2636 218.853 -5608.31 145.15 -55.8589 154.892 -6005.54 ENERGY: 934 1327.4230 900.6378 326.6926 0.0000 -43353.3231 4811.0492 0.0000 0.0000 0.0000 -35987.5204 0.0000 -35987.5204 -35987.5204 0.0000 -5952.5070 -5951.9172 104270.9078 -5952.5070 -5951.9172 PRESSURE: 935 -6224.09 222.623 -21.6205 222.623 -5597.67 155.539 -21.6205 155.539 -5988.55 GPRESSURE: 935 -6227.28 210.815 -37.68 219.654 -5606.86 142.458 -42.7265 146.009 -5993.18 ENERGY: 935 1329.9272 902.7255 326.7942 0.0000 -43365.2892 4817.9258 0.0000 0.0000 0.0000 -35987.9165 0.0000 -35987.9165 -35987.9165 0.0000 -5936.7711 -5942.4390 104270.9078 -5936.7711 -5942.4390 PRESSURE: 936 -6221.29 229.946 40.9784 229.946 -5617.35 150.251 40.9784 150.251 -6001.59 GPRESSURE: 936 -6196.15 215.84 -11.6271 222.034 -5601.77 136.513 -14.9097 127.568 -5966.85 ENERGY: 936 1351.1532 911.1816 327.0431 0.0000 -43390.1981 4833.9053 0.0000 0.0000 0.0000 -35966.9150 0.0000 -35966.9150 -35966.9150 0.0000 -5946.7468 -5921.5887 104270.9078 -5946.7468 -5921.5887 LINE MINIMIZER BRACKET: DX 0.000717499 0.001435 DU -0.39608 21.0014 DUDX -5529.67 4473.72 24910.7 PRESSURE: 937 -6232.63 220.991 -35.4514 220.991 -5600.45 156.28 -35.4514 156.28 -5993.09 GPRESSURE: 937 -6233.87 209.859 -43.3298 219.274 -5607.57 143.672 -48.6484 149.98 -5998.72 ENERGY: 937 1328.1488 901.6206 326.7471 0.0000 -43359.9238 4814.7790 0.0000 0.0000 0.0000 -35988.6283 0.0000 -35988.6283 -35988.6283 0.0000 -5942.0572 -5946.7205 104270.9078 -5942.0572 -5946.7205 LINE MINIMIZER BRACKET: DX 0.000398155 0.000319344 DU -1.10786 0.711784 DUDX -5529.67 8.10188 4473.72 LINE MINIMIZER REDUCING GRADIENT FROM 9466.66 TO 9.46666 PRESSURE: 938 -6233.98 221.798 -47.9464 221.798 -5596.79 152.057 -47.9464 152.057 -5985.09 GPRESSURE: 938 -6234.68 211.047 -59.9309 222.002 -5597.91 138.03 -60.1096 147.359 -5980.32 ENERGY: 938 1328.3041 901.2009 326.8407 0.0000 -43370.6258 4819.1974 0.0000 0.0000 0.0000 -35995.0827 0.0000 -35995.0827 -35995.0827 0.0000 -5938.6181 -5937.6370 104270.9078 -5938.6181 -5937.6370 PRESSURE: 939 -6244.86 222.779 -60.2945 222.779 -5601.4 148.024 -60.2945 148.024 -5985.29 GPRESSURE: 939 -6235.42 212.269 -76.6102 224.77 -5587.94 132.601 -71.511 144.817 -5961.38 ENERGY: 939 1331.3667 901.8382 326.9489 0.0000 -43381.5227 4824.0031 0.0000 0.0000 0.0000 -35997.3658 0.0000 -35997.3658 -35997.3658 0.0000 -5943.8487 -5928.2476 104270.9078 -5943.8487 -5928.2476 PRESSURE: 940 -6294.87 224.914 -84.7045 224.914 -5635.53 140.267 -84.7045 140.267 -6009.82 GPRESSURE: 940 -6236.33 214.811 -110.292 230.447 -5567.17 122.345 -94.2197 139.928 -5921.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 1346.1596 906.2740 327.2093 0.0000 -43403.9083 4834.8726 0.0000 0.0000 0.0000 -35989.3928 0.0000 -35989.3928 -35989.3928 0.0000 -5980.0751 -5908.2612 104270.9078 -5980.0751 -5908.2612 LINE MINIMIZER BRACKET: DX 0.000901888 0.00180378 DU -2.28311 7.97302 DUDX -4843.26 -220.843 9077.02 PRESSURE: 941 -6248.16 222.992 -62.7631 222.992 -5603.35 147.232 -62.7631 147.232 -5986.34 GPRESSURE: 941 -6235.55 212.521 -79.9699 225.332 -5585.94 131.537 -73.7974 144.314 -5957.54 ENERGY: 941 1332.3266 902.0922 326.9723 0.0000 -43383.7294 4825.0128 0.0000 0.0000 0.0000 -35997.3256 0.0000 -35997.3256 -35997.3256 0.0000 -5945.9475 -5926.3445 104270.9078 -5945.9475 -5926.3445 LINE MINIMIZER BRACKET: DX 0.000901888 0.000180378 DU -2.28311 0.0402394 DUDX -4843.26 -220.843 704.765 PRESSURE: 942 -6245.63 222.832 -60.9058 222.832 -5601.86 147.825 -60.9058 147.825 -5985.52 GPRESSURE: 942 -6235.45 212.332 -77.4425 224.911 -5587.45 132.335 -72.0769 144.689 -5960.43 ENERGY: 942 1331.5947 901.8974 326.9546 0.0000 -43382.0707 4824.2527 0.0000 0.0000 0.0000 -35997.3713 0.0000 -35997.3713 -35997.3713 0.0000 -5944.3378 -5927.7750 104270.9078 -5944.3378 -5927.7750 LINE MINIMIZER BRACKET: DX 4.48667e-05 0.000135511 DU -0.00543815 0.0456775 DUDX -220.843 9.33492 704.765 LINE MINIMIZER REDUCING GRADIENT FROM 12403.9 TO 12.4039 PRESSURE: 943 -6242.07 240.016 -54.575 240.016 -5600.53 132.121 -54.575 132.121 -5984.82 GPRESSURE: 943 -6219.46 228.874 -70.0247 242.389 -5590.97 129.325 -58.8948 139.685 -5959.56 ENERGY: 943 1330.9753 901.2528 326.8927 0.0000 -43392.4913 4828.9403 0.0000 0.0000 0.0000 -36004.4301 0.0000 -36004.4301 -36004.4301 0.0000 -5942.4746 -5923.3283 104270.9078 -5942.4746 -5923.3283 PRESSURE: 944 -6249.53 257.219 -48.4391 257.219 -5609.66 115.935 -48.4391 115.935 -5994.1 GPRESSURE: 944 -6202.9 245.438 -62.8538 259.863 -5594.07 126.253 -45.8906 134.587 -5957.68 ENERGY: 944 1333.8011 901.6852 326.8443 0.0000 -43403.1763 4834.1434 0.0000 0.0000 0.0000 -36006.7023 0.0000 -36006.7023 -36006.7023 0.0000 -5951.0960 -5918.2197 104270.9078 -5951.0960 -5918.2197 PRESSURE: 945 -6297.64 290.988 -36.8095 290.988 -5658.88 81.8989 -36.8095 81.8989 -6042.2 GPRESSURE: 945 -6167.91 278.546 -49.1678 294.72 -5598.65 120.024 -20.3336 124.215 -5950.39 ENERGY: 945 1350.0483 905.7807 326.7879 0.0000 -43425.3617 4846.2330 0.0000 0.0000 0.0000 -35996.5118 0.0000 -35996.5118 -35996.5118 0.0000 -5999.5747 -5905.6511 104270.9078 -5999.5747 -5905.6511 LINE MINIMIZER BRACKET: DX 0.00075999 0.00151998 DU -2.27219 10.1905 DUDX -6163.32 189.442 13335.3 PRESSURE: 946 -6248.28 255.503 -49.0393 255.503 -5608.28 117.579 -49.0393 117.579 -5992.71 GPRESSURE: 946 -6204.58 243.781 -63.5561 258.117 -5593.79 126.565 -47.179 135.102 -5957.9 ENERGY: 946 1333.3619 901.5935 326.8485 0.0000 -43402.0943 4833.5990 0.0000 0.0000 0.0000 -36006.6914 0.0000 -36006.6914 -36006.6914 0.0000 -5949.7566 -5918.7561 104270.9078 -5949.7566 -5918.7561 LINE MINIMIZER BRACKET: DX 7.5999e-05 0.00151998 DU -0.0109221 10.1905 DUDX -451.612 189.442 13335.3 PRESSURE: 947 -6249.16 256.73 -48.6049 256.73 -5609.26 116.401 -48.6049 116.401 -5993.68 GPRESSURE: 947 -6203.37 244.966 -63.0485 259.366 -5593.99 126.34 -46.2518 134.731 -5957.74 ENERGY: 947 1333.6727 901.6580 326.8455 0.0000 -43402.8672 4833.9881 0.0000 0.0000 0.0000 -36006.7029 0.0000 -36006.7029 -36006.7029 0.0000 -5950.6989 -5918.3674 104270.9078 -5950.6989 -5918.3674 LINE MINIMIZER BRACKET: DX 5.43914e-05 2.16076e-05 DU -0.0115564 0.000634283 DUDX -451.612 7.05471 189.442 LINE MINIMIZER REDUCING GRADIENT FROM 11235.6 TO 11.2356 PRESSURE: 948 -6229.72 259.386 -54.1289 259.386 -5574.64 129.56 -54.1289 129.56 -5970.86 GPRESSURE: 948 -6193.93 256.13 -64.6983 268.601 -5569.17 132.832 -45.6014 140.019 -5949.37 ENERGY: 948 1331.4917 900.1293 326.8372 0.0000 -43410.0752 4838.3733 0.0000 0.0000 0.0000 -36013.2437 0.0000 -36013.2437 -36013.2437 0.0000 -5925.0758 -5904.1543 104270.9078 -5925.0758 -5904.1543 PRESSURE: 949 -6221.17 262.036 -59.3362 262.036 -5549.24 142.601 -59.3362 142.601 -5957.44 GPRESSURE: 949 -6184.57 267.348 -66.0728 277.912 -5544.03 139.596 -44.748 145.496 -5940.25 ENERGY: 949 1332.7303 899.6610 326.8407 0.0000 -43417.5030 4843.2332 0.0000 0.0000 0.0000 -36015.0378 0.0000 -36015.0378 -36015.0378 0.0000 -5909.2844 -5889.6181 104270.9078 -5909.2844 -5889.6181 PRESSURE: 950 -6236.47 266.974 -68.8564 266.974 -5525.94 167.914 -68.8564 167.914 -5958.41 GPRESSURE: 950 -6165.67 290.149 -67.9643 296.925 -5492.7 153.824 -42.3841 156.887 -5919.35 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 1345.4930 901.9107 326.8847 0.0000 -43433.0200 4854.4847 0.0000 0.0000 0.0000 -36004.2469 0.0000 -36004.2469 -36004.2469 0.0000 -5906.9396 -5859.2410 104270.9078 -5906.9396 -5859.2410 LINE MINIMIZER BRACKET: DX 0.000792146 0.00158429 DU -1.7941 10.7909 DUDX -5261.84 742.316 12928.9 PRESSURE: 951 -6221.67 261.711 -58.7139 261.711 -5551.88 140.994 -58.7139 140.994 -5958.58 GPRESSURE: 951 -6185.75 265.958 -65.9217 276.756 -5547.15 138.74 -44.8687 144.803 -5941.41 ENERGY: 951 1332.3925 899.6614 326.8396 0.0000 -43416.5755 4842.6069 0.0000 0.0000 0.0000 -36015.0753 0.0000 -36015.0753 -36015.0753 0.0000 -5910.7094 -5891.4385 104270.9078 -5910.7094 -5891.4385 LINE MINIMIZER BRACKET: DX 0.000694376 9.77699e-05 DU -1.83155 0.0374449 DUDX -5261.84 -1.11267 742.316 LINE MINIMIZER REDUCING GRADIENT FROM 10666 TO 10.666 PRESSURE: 952 -6191.58 267.438 -71.0033 267.438 -5550.68 146.431 -71.0033 146.431 -5941.75 GPRESSURE: 952 -6167.64 268.433 -77.641 280.426 -5540.45 140.25 -51.4149 150.143 -5923.23 ENERGY: 952 1331.4653 898.7987 326.8410 0.0000 -43425.0680 4846.6262 0.0000 0.0000 0.0000 -36021.3368 0.0000 -36021.3368 -36021.3368 0.0000 -5894.6713 -5877.1058 104270.9078 -5894.6713 -5877.1058 PRESSURE: 953 -6171.29 273.752 -82.8979 273.752 -5558.86 151.519 -82.8979 151.519 -5933.51 GPRESSURE: 953 -6149.04 271.222 -89.1826 284.428 -5533.64 141.881 -57.6789 155.606 -5904.28 ENERGY: 953 1333.7520 898.8513 326.8545 0.0000 -43433.7344 4851.0952 0.0000 0.0000 0.0000 -36023.1815 0.0000 -36023.1815 -36023.1815 0.0000 -5887.8881 -5862.3240 104270.9078 -5887.8881 -5862.3240 PRESSURE: 954 -6159.78 287.691 -105.297 287.691 -5602.92 160.563 -105.297 160.563 -5942.45 GPRESSURE: 954 -6109.94 277.765 -111.423 293.435 -5519.35 145.654 -69.0658 167.042 -5863.74 ENERGY: 954 1347.8979 901.7087 326.9176 0.0000 -43451.5552 4861.4675 0.0000 0.0000 0.0000 -36013.5635 0.0000 -36013.5635 -36013.5635 0.0000 -5901.7158 -5831.0096 104270.9078 -5901.7158 -5831.0096 LINE MINIMIZER BRACKET: DX 0.000795017 0.00159003 DU -1.84468 9.618 DUDX -5098.26 466.265 11656.1 PRESSURE: 955 -6172.87 273.093 -81.7268 273.093 -5557.63 151.039 -81.7268 151.039 -5933.94 GPRESSURE: 955 -6150.92 270.925 -88.0386 284.007 -5534.33 141.724 -57.0655 155.066 -5906.2 ENERGY: 955 1333.3793 898.8048 326.8526 0.0000 -43432.8592 4850.6275 0.0000 0.0000 0.0000 -36023.1950 0.0000 -36023.1950 -36023.1950 0.0000 -5888.1479 -5863.8207 104270.9078 -5888.1479 -5863.8207 LINE MINIMIZER BRACKET: DX 0.000715515 7.95017e-05 DU -1.8582 0.0135206 DUDX -5098.26 -90.529 466.265 PRESSURE: 956 -6172.59 273.205 -81.9315 273.205 -5557.83 151.121 -81.9315 151.121 -5933.86 GPRESSURE: 956 -6150.6 270.973 -88.2384 284.078 -5534.21 141.75 -57.1727 155.158 -5905.87 ENERGY: 956 1333.4418 898.8122 326.8529 0.0000 -43433.0108 4850.7084 0.0000 0.0000 0.0000 -36023.1955 0.0000 -36023.1955 -36023.1955 0.0000 -5888.0949 -5863.5600 104270.9078 -5888.0949 -5863.5600 LINE MINIMIZER BRACKET: DX 1.38091e-05 6.56926e-05 DU -0.000549255 0.0140699 DUDX -90.529 6.17372 466.265 LINE MINIMIZER REDUCING GRADIENT FROM 11979.2 TO 11.9792 PRESSURE: 957 -6176.77 268.803 -78.3783 268.803 -5546.88 149.082 -78.3783 149.082 -5934.63 GPRESSURE: 957 -6142.08 264.505 -90.2257 277.638 -5514.3 143.412 -58.3516 163.039 -5899.98 ENERGY: 957 1333.1262 899.0926 326.9395 0.0000 -43444.2465 4855.0869 0.0000 0.0000 0.0000 -36030.0012 0.0000 -36030.0012 -36030.0012 0.0000 -5886.0937 -5852.1184 104270.9078 -5886.0937 -5852.1184 PRESSURE: 958 -6191.72 264.658 -74.582 264.658 -5545.4 147.088 -74.582 147.088 -5945.18 GPRESSURE: 958 -6133.2 258.353 -91.9115 271.464 -5493.6 145.225 -59.2634 171.129 -5893.41 ENERGY: 958 1335.5389 900.3995 327.0417 0.0000 -43455.6659 4859.9358 0.0000 0.0000 0.0000 -36032.7501 0.0000 -36032.7501 -36032.7501 0.0000 -5894.1007 -5840.0722 104270.9078 -5894.1007 -5840.0722 PRESSURE: 959 -6253.92 256.684 -66.0566 256.684 -5570.41 143 -66.0566 143 -5994.88 GPRESSURE: 959 -6114.09 247.011 -94.0432 259.92 -5449.43 149.311 -59.9493 187.971 -5877.51 ENERGY: 959 1348.7159 906.0974 327.2917 0.0000 -43479.0091 4871.1382 0.0000 0.0000 0.0000 -36025.7660 0.0000 -36025.7660 -36025.7660 0.0000 -5939.7355 -5813.6756 104270.9078 -5939.7355 -5813.6756 LINE MINIMIZER BRACKET: DX 0.000736301 0.0014726 DU -2.74883 6.98406 DUDX -6498.17 -941.349 10489.9 PRESSURE: 960 -6196 263.844 -73.7939 263.844 -5546.23 146.686 -73.7939 146.686 -5948.44 GPRESSURE: 960 -6131.38 257.154 -92.2089 270.254 -5489.36 145.603 -59.4105 172.771 -5892 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 1336.3520 900.7842 327.0639 0.0000 -43457.9705 4860.9639 0.0000 0.0000 0.0000 -36032.8065 0.0000 -36032.8065 -36032.8065 0.0000 -5896.8926 -5837.5784 104270.9078 -5896.8926 -5837.5784 LINE MINIMIZER BRACKET: DX 0.00014726 0.00132534 DU -0.0564638 7.04052 DUDX -941.349 181.198 10489.9 PRESSURE: 961 -6195.29 263.973 -73.9219 263.973 -5546.08 146.751 -73.9219 146.751 -5947.89 GPRESSURE: 961 -6131.68 257.344 -92.1634 270.447 -5490.04 145.542 -59.3888 172.507 -5892.23 ENERGY: 961 1336.2140 900.7197 327.0603 0.0000 -43457.6007 4860.7976 0.0000 0.0000 0.0000 -36032.8090 0.0000 -36032.8090 -36032.8090 0.0000 -5896.4199 -5837.9823 104270.9078 -5896.4199 -5837.9823 LINE MINIMIZER BRACKET: DX 0.000123631 2.36291e-05 DU -0.0589392 0.00247536 DUDX -941.349 0.812118 181.198 LINE MINIMIZER REDUCING GRADIENT FROM 10883.2 TO 10.8832 PRESSURE: 962 -6152.49 270.558 -77.6394 270.558 -5523.34 159.149 -77.6394 159.149 -5916.74 GPRESSURE: 962 -6115.81 269.31 -85.0584 275.315 -5494.35 147.753 -59.1949 172.892 -5893.04 ENERGY: 962 1333.6830 901.2703 327.1745 0.0000 -43465.5661 4864.8310 0.0000 0.0000 0.0000 -36038.6073 0.0000 -36038.6073 -36038.6073 0.0000 -5864.1883 -5834.3987 104270.9078 -5864.1883 -5834.3987 PRESSURE: 963 -6120.35 277.667 -80.7135 277.667 -5509.72 170.984 -80.7135 170.984 -5895 GPRESSURE: 963 -6100.04 281.671 -77.5912 280.523 -5498.29 149.926 -58.6972 173.237 -5893.58 ENERGY: 963 1334.8200 902.8721 327.3037 0.0000 -43473.6920 4869.2758 0.0000 0.0000 0.0000 -36039.4204 0.0000 -36039.4204 -36039.4204 0.0000 -5841.6905 -5830.6383 104270.9078 -5841.6905 -5830.6383 PRESSURE: 964 -6088.1 293.207 -84.8601 293.207 -5509.35 192.807 -84.8601 192.807 -5879.51 GPRESSURE: 964 -6068.64 307.668 -61.4076 292.074 -5504.58 154.264 -56.6653 173.916 -5893.69 ENERGY: 964 1348.1246 909.2345 327.6060 0.0000 -43490.4182 4879.4797 0.0000 0.0000 0.0000 -36025.9733 0.0000 -36025.9733 -36025.9733 0.0000 -5825.6522 -5822.3036 104270.9078 -5825.6522 -5822.3036 LINE MINIMIZER BRACKET: DX 0.000762242 0.00152448 DU -0.813104 13.4471 DUDX -4347.94 2212.22 15475 PRESSURE: 965 -6130 275.196 -79.7597 275.196 -5513.29 167.047 -79.7597 167.047 -5901.29 GPRESSURE: 965 -6105.35 277.439 -80.1644 278.708 -5496.99 149.184 -58.9105 173.113 -5893.44 ENERGY: 965 1334.0265 902.2142 327.2584 0.0000 -43470.9321 4867.7292 0.0000 0.0000 0.0000 -36039.7038 0.0000 -36039.7038 -36039.7038 0.0000 -5848.1913 -5831.9266 104270.9078 -5848.1913 -5831.9266 LINE MINIMIZER BRACKET: DX 0.000505109 0.000257132 DU -1.09651 0.283407 DUDX -4347.94 -4.55365 2212.22 LINE MINIMIZER REDUCING GRADIENT FROM 9578.02 TO 9.57802 PRESSURE: 966 -6118.29 276.987 -71.0176 276.987 -5480.31 167.802 -71.0176 167.802 -5874.38 GPRESSURE: 966 -6111.97 272.606 -70.6101 272.486 -5487.98 155.282 -54.232 168.535 -5891.08 ENERGY: 966 1331.8830 902.8987 327.2025 0.0000 -43478.8361 4871.0118 0.0000 0.0000 0.0000 -36045.8400 0.0000 -36045.8400 -36045.8400 0.0000 -5824.3312 -5830.3437 104270.9078 -5824.3312 -5830.3437 PRESSURE: 967 -6114.92 278.779 -62.1432 278.779 -5454.66 168.504 -62.1432 168.504 -5855.64 GPRESSURE: 967 -6118.23 267.774 -60.9565 266.212 -5478.31 161.498 -49.4424 164.143 -5888.4 ENERGY: 967 1331.7301 904.3191 327.1551 0.0000 -43486.8616 4874.6301 0.0000 0.0000 0.0000 -36049.0272 0.0000 -36049.0272 -36049.0272 0.0000 -5808.4071 -5828.3131 104270.9078 -5808.4071 -5828.3131 PRESSURE: 968 -6133.01 282.063 -43.8654 282.063 -5425.08 169.701 -43.8654 169.701 -5842.15 GPRESSURE: 968 -6129.39 258.022 -41.1567 253.432 -5456.79 174.416 -39.362 156.053 -5881.62 ENERGY: 968 1337.3660 909.3658 327.0856 0.0000 -43503.2576 4882.9360 0.0000 0.0000 0.0000 -36046.5040 0.0000 -36046.5040 -36046.5040 0.0000 -5800.0792 -5822.6029 104270.9078 -5800.0792 -5822.6029 LINE MINIMIZER BRACKET: DX 0.000794735 0.00158947 DU -3.18724 2.52318 DUDX -5861.14 -2143.69 5339.43 PRESSURE: 969 -6116.69 279.784 -56.9694 279.784 -5443.2 168.909 -56.9694 168.909 -5848.47 GPRESSURE: 969 -6121.59 264.994 -55.342 262.583 -5472.43 165.164 -46.6218 161.744 -5886.63 ENERGY: 969 1332.5387 905.4678 327.1317 0.0000 -43491.5188 4876.8666 0.0000 0.0000 0.0000 -36049.5141 0.0000 -36049.5141 -36049.5141 0.0000 -5802.7876 -5826.8835 104270.9078 -5802.7876 -5826.8835 LINE MINIMIZER BRACKET: DX 0.000456609 0.00113286 DU -0.486841 3.01002 DUDX -2143.69 -3.10713 5339.43 LINE MINIMIZER REDUCING GRADIENT FROM 12210.4 TO 12.2104 PRESSURE: 970 -6150.43 278.233 -52.4722 278.233 -5465.42 152.521 -52.4722 152.521 -5865.7 GPRESSURE: 970 -6131.3 273.642 -49.8034 272.908 -5468.22 167.7 -41.4514 154.245 -5877.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 1333.8132 906.9368 327.2158 0.0000 -43505.0813 4881.3433 0.0000 0.0000 0.0000 -36055.7722 0.0000 -36055.7722 -36055.7722 0.0000 -5827.1803 -5825.5720 104270.9078 -5827.1803 -5825.5720 PRESSURE: 971 -6194.82 276.672 -47.7151 276.672 -5497.29 135.785 -47.7151 135.785 -5892.99 GPRESSURE: 971 -6140.61 282.343 -43.9933 283.283 -5463.2 170.168 -36.0024 146.756 -5867.27 ENERGY: 971 1338.2195 909.3622 327.3095 0.0000 -43518.7981 4886.2772 0.0000 0.0000 0.0000 -36057.6297 0.0000 -36057.6297 -36057.6297 0.0000 -5861.7005 -5823.6936 104270.9078 -5861.7005 -5823.6936 PRESSURE: 972 -6315.61 273.172 -37.391 273.172 -5589.71 100.924 -37.391 100.924 -5977.53 GPRESSURE: 972 -6157.83 299.732 -31.4689 304.056 -5450.44 174.828 -24.1827 131.736 -5845.69 ENERGY: 972 1356.6095 917.0744 327.5250 0.0000 -43546.7125 4897.6122 0.0000 0.0000 0.0000 -36047.8913 0.0000 -36047.8913 -36047.8913 0.0000 -5960.9505 -5817.9841 104270.9078 -5960.9505 -5817.9841 LINE MINIMIZER BRACKET: DX 0.000690631 0.00138126 DU -1.85754 9.73848 DUDX -5886.56 518.413 13652.5 PRESSURE: 973 -6189.9 276.826 -48.1991 276.826 -5493.66 137.478 -48.1991 137.478 -5889.81 GPRESSURE: 973 -6139.7 281.467 -44.5833 282.239 -5463.73 169.927 -36.5562 147.506 -5868.29 ENERGY: 973 1337.6368 909.0767 327.2997 0.0000 -43517.4186 4885.7626 0.0000 0.0000 0.0000 -36057.6429 0.0000 -36057.6429 -36057.6429 0.0000 -5857.7907 -5823.9055 104270.9078 -5857.7907 -5823.9055 LINE MINIMIZER BRACKET: DX 0.000621568 6.90631e-05 DU -1.87068 0.0131486 DUDX -5886.56 -126.333 518.413 PRESSURE: 974 -6190.87 276.795 -48.1018 276.795 -5494.38 137.143 -48.1018 137.143 -5890.44 GPRESSURE: 974 -6139.88 281.641 -44.4647 282.446 -5463.62 169.977 -36.4445 147.359 -5868.09 ENERGY: 974 1337.7505 909.1329 327.3016 0.0000 -43517.6937 4885.8648 0.0000 0.0000 0.0000 -36057.6439 0.0000 -36057.6439 -36057.6439 0.0000 -5858.5628 -5823.8642 104270.9078 -5858.5628 -5823.8642 LINE MINIMIZER BRACKET: DX 1.3774e-05 5.52892e-05 DU -0.00100084 0.0141495 DUDX -126.333 2.18274 518.413 LINE MINIMIZER REDUCING GRADIENT FROM 9471.2 TO 9.4712 PRESSURE: 975 -6159.38 273.955 -40.2581 273.955 -5476.89 144.748 -40.2581 144.748 -5883.55 GPRESSURE: 975 -6132.19 278.946 -30.331 277.16 -5458.92 175.61 -31.7098 147.661 -5873.58 ENERGY: 975 1336.1253 909.1172 327.3448 0.0000 -43524.8749 4889.1582 0.0000 0.0000 0.0000 -36063.1294 0.0000 -36063.1294 -36063.1294 0.0000 -5839.9386 -5821.5635 104270.9078 -5839.9386 -5821.5635 PRESSURE: 976 -6136.16 270.912 -32.4364 270.912 -5467.06 152.197 -32.4364 152.197 -5885.14 GPRESSURE: 976 -6124.22 276.062 -16.1682 271.653 -5454.01 181.25 -26.8883 148.035 -5878.75 ENERGY: 976 1337.2449 909.8876 327.3974 0.0000 -43532.2041 4892.7874 0.0000 0.0000 0.0000 -36064.8869 0.0000 -36064.8869 -36064.8869 0.0000 -5829.4563 -5818.9942 104270.9078 -5829.4563 -5818.9942 PRESSURE: 977 -6114.51 263.849 -16.7653 263.849 -5469.89 166.339 -16.7653 166.339 -5913.64 GPRESSURE: 977 -6107.27 269.474 12.3511 259.76 -5443.06 192.502 -16.8667 148.953 -5888.02 ENERGY: 977 1347.7288 913.7868 327.5309 0.0000 -43547.2953 4901.1191 0.0000 0.0000 0.0000 -36057.1296 0.0000 -36057.1296 -36057.1296 0.0000 -5832.6831 -5812.7829 104270.9078 -5832.6831 -5812.7829 LINE MINIMIZER BRACKET: DX 0.000775872 0.00155174 DU -1.75743 7.75723 DUDX -4672.25 142.281 9864.19 PRESSURE: 978 -6138.1 271.231 -33.2133 271.231 -5467.7 151.458 -33.2133 151.458 -5884.59 GPRESSURE: 978 -6125.02 276.364 -17.5816 272.218 -5454.5 180.682 -27.3701 147.991 -5878.24 ENERGY: 978 1337.0094 909.7752 327.3917 0.0000 -43531.4627 4892.4089 0.0000 0.0000 0.0000 -36064.8775 0.0000 -36064.8775 -36064.8775 0.0000 -5830.1308 -5819.2561 104270.9078 -5830.1308 -5819.2561 LINE MINIMIZER BRACKET: DX 7.75872e-05 0.00155174 DU -0.00939592 7.75723 DUDX -340.182 142.281 9864.19 PRESSURE: 979 -6136.68 270.999 -32.6475 270.999 -5467.23 151.997 -32.6475 151.997 -5884.99 GPRESSURE: 979 -6124.44 276.144 -16.5516 271.806 -5454.14 181.096 -27.0197 148.023 -5878.62 ENERGY: 979 1337.1786 909.8564 327.3959 0.0000 -43532.0039 4892.6848 0.0000 0.0000 0.0000 -36064.8882 0.0000 -36064.8882 -36064.8882 0.0000 -5829.6312 -5819.0658 104270.9078 -5829.6312 -5819.0658 LINE MINIMIZER BRACKET: DX 5.66306e-05 2.09566e-05 DU -0.010698 0.00130206 DUDX -340.182 11.9412 142.281 PRESSURE: 980 -6136.81 271.022 -32.7047 271.022 -5467.27 151.943 -32.7047 151.943 -5884.94 GPRESSURE: 980 -6124.49 276.166 -16.6552 271.847 -5454.18 181.054 -27.0551 148.019 -5878.58 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 1337.1610 909.8481 327.3955 0.0000 -43531.9490 4892.6572 0.0000 0.0000 0.0000 -36064.8873 0.0000 -36064.8873 -36064.8873 0.0000 -5829.6760 -5819.0817 104270.9078 -5829.6760 -5819.0817 LINE MINIMIZER BRACKET: DX 5.66306e-06 2.09566e-05 DU -0.000879483 0.00130206 DUDX -23.2758 11.9412 142.281 PRESSURE: 981 -6136.69 271.001 -32.6527 271.001 -5467.23 151.991 -32.6527 151.991 -5884.98 GPRESSURE: 981 -6124.45 276.146 -16.5614 271.81 -5454.15 181.091 -27.0226 148.021 -5878.61 ENERGY: 981 1337.1768 909.8556 327.3958 0.0000 -43531.9984 4892.6821 0.0000 0.0000 0.0000 -36064.8881 0.0000 -36064.8881 -36064.8881 0.0000 -5829.6358 -5819.0675 104270.9078 -5829.6358 -5819.0675 LINE MINIMIZER BRACKET: DX 5.66306e-07 2.09566e-05 DU -5.0155e-05 0.00130206 DUDX 8.41998 11.9412 142.281 PRESSURE: 982 -6136.68 270.999 -32.6475 270.999 -5467.23 151.997 -32.6475 151.997 -5884.99 GPRESSURE: 982 -6124.44 276.144 -16.5516 271.806 -5454.14 181.096 -27.0197 148.023 -5878.62 ENERGY: 982 1337.1786 909.8564 327.3959 0.0000 -43532.0039 4892.6848 0.0000 0.0000 0.0000 -36064.8882 0.0000 -36064.8882 -36064.8882 0.0000 -5829.6312 -5819.0658 104270.9078 -5829.6312 -5819.0658 LINE MINIMIZER REDUCING GRADIENT FROM 11319.2 TO 11.3192 PRESSURE: 983 -6115.91 265.379 -33.1925 265.379 -5431.98 149.856 -33.1925 149.856 -5850.11 GPRESSURE: 983 -6121.1 264.148 -22.836 264.702 -5434.65 173.507 -36.0035 144.688 -5863.36 ENERGY: 983 1334.6312 908.3133 327.3935 0.0000 -43537.9952 4896.5604 0.0000 0.0000 0.0000 -36071.0970 0.0000 -36071.0970 -36071.0970 0.0000 -5799.3340 -5806.3693 104270.9078 -5799.3340 -5806.3693 PRESSURE: 984 -6104.61 259.717 -33.4501 259.717 -5405.58 147.551 -33.4501 147.551 -5824.44 GPRESSURE: 984 -6117.15 252.111 -28.9623 257.554 -5414.64 166.001 -44.853 141.498 -5847.63 ENERGY: 984 1334.3490 907.5557 327.4022 0.0000 -43544.1745 4900.8245 0.0000 0.0000 0.0000 -36074.0431 0.0000 -36074.0431 -36074.0431 0.0000 -5778.2114 -5793.1409 104270.9078 -5778.2114 -5793.1409 PRESSURE: 985 -6110.06 248.142 -33.0775 248.142 -5378.56 142.07 -33.0775 142.07 -5800.69 GPRESSURE: 985 -6106.81 227.891 -40.7231 243.153 -5372.4 151.116 -62.1154 135.394 -5814.75 ENERGY: 985 1340.6176 908.3945 327.4532 0.0000 -43557.0685 4910.6096 0.0000 0.0000 0.0000 -36069.9936 0.0000 -36069.9936 -36069.9936 0.0000 -5763.1026 -5764.6534 104270.9078 -5763.1026 -5764.6534 LINE MINIMIZER BRACKET: DX 0.000693571 0.00138714 DU -2.94615 4.0495 DUDX -6615.5 -1880.45 7757.75 PRESSURE: 986 -6102.74 257.494 -33.4737 257.494 -5397.62 146.556 -33.4737 146.556 -5816.9 GPRESSURE: 986 -6115.39 247.396 -31.3222 254.759 -5406.63 163.05 -48.2849 140.248 -5841.35 ENERGY: 986 1334.8572 907.4729 327.4087 0.0000 -43546.6455 4902.6058 0.0000 0.0000 0.0000 -36074.3009 0.0000 -36074.3009 -36074.3009 0.0000 -5772.4183 -5787.7919 104270.9078 -5772.4183 -5787.7919 LINE MINIMIZER BRACKET: DX 0.000271728 0.00111541 DU -0.257829 4.30733 DUDX -1880.45 -12.8794 7757.75 PRESSURE: 987 -6102.4 256.572 -33.4708 256.572 -5394.74 146.15 -33.4708 146.15 -5814.21 GPRESSURE: 987 -6114.65 245.452 -32.2845 253.604 -5403.33 161.856 -49.687 139.757 -5838.74 ENERGY: 987 1335.1669 907.4738 327.4118 0.0000 -43547.6693 4903.3556 0.0000 0.0000 0.0000 -36074.2612 0.0000 -36074.2612 -36074.2612 0.0000 -5770.4495 -5785.5731 104270.9078 -5770.4495 -5785.5731 LINE MINIMIZER BRACKET: DX 0.000271728 0.000111541 DU -0.257829 0.0397271 DUDX -1880.45 -12.8794 756.191 PRESSURE: 988 -6102.7 257.402 -33.473 257.402 -5397.32 146.514 -33.473 146.514 -5816.62 GPRESSURE: 988 -6115.32 247.202 -31.4178 254.643 -5406.3 162.929 -48.4244 140.198 -5841.09 ENERGY: 988 1334.8855 907.4721 327.4090 0.0000 -43546.7480 4902.6803 0.0000 0.0000 0.0000 -36074.3011 0.0000 -36074.3011 -36074.3011 0.0000 -5772.2122 -5787.5722 104270.9078 -5772.2122 -5787.5722 LINE MINIMIZER BRACKET: DX 1.11541e-05 0.000100387 DU -0.000151177 0.0398782 DUDX -12.8794 63.9617 756.191 PRESSURE: 989 -6102.72 257.442 -33.4736 257.442 -5397.44 146.531 -33.4736 146.531 -5816.74 GPRESSURE: 989 -6115.35 247.283 -31.3786 254.693 -5406.44 162.979 -48.3672 140.218 -5841.2 ENERGY: 989 1334.8737 907.4724 327.4089 0.0000 -43546.7059 4902.6495 0.0000 0.0000 0.0000 -36074.3013 0.0000 -36074.3013 -36074.3013 0.0000 -5772.2977 -5787.6637 104270.9078 -5772.2977 -5787.6637 LINE MINIMIZER BRACKET: DX 6.55222e-06 4.60193e-06 DU -0.00037232 0.000221144 DUDX -12.8794 32.2531 63.9617 PRESSURE: 990 -6102.72 257.451 -33.4732 257.451 -5397.47 146.536 -33.4732 146.536 -5816.77 GPRESSURE: 990 -6115.36 247.304 -31.3678 254.705 -5406.47 162.992 -48.3519 140.224 -5841.22 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 1334.8707 907.4725 327.4088 0.0000 -43546.6947 4902.6416 0.0000 0.0000 0.0000 -36074.3010 0.0000 -36074.3010 -36074.3010 0.0000 -5772.3187 -5787.6861 104270.9078 -5772.3187 -5787.6861 LINE MINIMIZER BRACKET: DX 1.18622e-06 4.60193e-06 DU -0.000257178 0.000221144 DUDX 24.0829 32.2531 63.9617 PRESSURE: 991 -6102.72 257.442 -33.4736 257.442 -5397.44 146.531 -33.4736 146.531 -5816.74 GPRESSURE: 991 -6115.35 247.283 -31.3786 254.693 -5406.44 162.979 -48.3672 140.218 -5841.2 ENERGY: 991 1334.8737 907.4724 327.4089 0.0000 -43546.7059 4902.6495 0.0000 0.0000 0.0000 -36074.3013 0.0000 -36074.3013 -36074.3013 0.0000 -5772.2977 -5787.6637 104270.9078 -5772.2977 -5787.6637 LINE MINIMIZER REDUCING GRADIENT FROM 12248 TO 12.248 PRESSURE: 992 -6090.57 254.595 -25.6327 254.595 -5415.39 145.761 -25.6327 145.761 -5838.88 GPRESSURE: 992 -6077.62 239.751 -21.2782 246.924 -5404.86 163.002 -44.1771 147.179 -5834.11 ENERGY: 992 1335.8961 906.9557 327.4121 0.0000 -43557.6076 4907.0396 0.0000 0.0000 0.0000 -36080.3041 0.0000 -36080.3041 -36080.3041 0.0000 -5781.6141 -5772.1944 104270.9078 -5781.6141 -5772.1944 PRESSURE: 993 -6088.79 251.516 -17.9251 251.516 -5442.79 144.727 -17.9251 144.727 -5871.75 GPRESSURE: 993 -6039.2 232.124 -10.9539 239.089 -5402.42 163.047 -39.8017 154.274 -5826.73 ENERGY: 993 1339.9645 907.3350 327.4258 0.0000 -43568.7015 4911.8787 0.0000 0.0000 0.0000 -36082.0975 0.0000 -36082.0975 -36082.0975 0.0000 -5801.1079 -5756.1160 104270.9078 -5801.1079 -5756.1160 PRESSURE: 994 -6116.17 244.493 -2.97891 244.493 -5525.49 141.799 -2.97891 141.799 -5969.46 GPRESSURE: 994 -5959.91 216.466 10.3355 223.086 -5394.59 163.383 -30.495 169.041 -5810.87 ENERGY: 994 1357.3458 910.7716 327.4855 0.0000 -43591.4727 4923.0146 0.0000 0.0000 0.0000 -36072.8552 0.0000 -36072.8552 -36072.8552 0.0000 -5870.3724 -5721.7894 104270.9078 -5870.3724 -5721.7894 LINE MINIMIZER BRACKET: DX 0.000661269 0.00132254 DU -1.79338 9.24234 DUDX -5909.47 491.301 13571.1 PRESSURE: 995 -6088.5 251.836 -18.6861 251.836 -5439.63 144.845 -18.6861 144.845 -5867.99 GPRESSURE: 995 -6043.08 232.893 -11.9934 239.878 -5402.7 163.043 -40.2448 153.559 -5827.49 ENERGY: 995 1339.4200 907.2568 327.4240 0.0000 -43567.5842 4911.3738 0.0000 0.0000 0.0000 -36082.1095 0.0000 -36082.1095 -36082.1095 0.0000 -5798.7056 -5757.7568 104270.9078 -5798.7056 -5757.7568 LINE MINIMIZER BRACKET: DX 0.000595142 6.61269e-05 DU -1.8054 0.0120187 DUDX -5909.47 -152.245 491.301 PRESSURE: 996 -6088.56 251.765 -18.5155 251.765 -5440.34 144.819 -18.5155 144.819 -5868.84 GPRESSURE: 996 -6042.2 232.719 -11.7593 239.699 -5402.64 163.044 -40.1469 153.722 -5827.31 ENERGY: 996 1339.5414 907.2739 327.4244 0.0000 -43567.8386 4911.4884 0.0000 0.0000 0.0000 -36082.1105 0.0000 -36082.1105 -36082.1105 0.0000 -5799.2441 -5757.3834 104270.9078 -5799.2441 -5757.3834 LINE MINIMIZER BRACKET: DX 1.50712e-05 5.10557e-05 DU -0.000945008 0.0129638 DUDX -152.245 -5.65367 491.301 LINE MINIMIZER REDUCING GRADIENT FROM 9399.64 TO 9.39964 PRESSURE: 997 -6085.63 240.695 -26.7989 240.695 -5430.09 156.602 -26.7989 156.602 -5868.57 GPRESSURE: 997 -6040.27 221.923 -20.5724 231.457 -5390.91 162.029 -48.5868 156.759 -5830.12 ENERGY: 997 1339.5626 906.6457 327.3851 0.0000 -43576.5556 4915.2691 0.0000 0.0000 0.0000 -36087.6931 0.0000 -36087.6931 -36087.6931 0.0000 -5794.7630 -5753.7657 104270.9078 -5794.7630 -5753.7657 PRESSURE: 998 -6090.74 229.481 -34.893 229.481 -5427.12 167.964 -34.893 167.964 -5875.93 GPRESSURE: 998 -6037.86 210.956 -29.162 223.075 -5378.53 161.063 -56.7788 159.871 -5832.65 ENERGY: 998 1341.5225 906.7272 327.3548 0.0000 -43585.4096 4919.3799 0.0000 0.0000 0.0000 -36090.4252 0.0000 -36090.4252 -36090.4252 0.0000 -5797.9305 -5749.6836 104270.9078 -5797.9305 -5749.6836 PRESSURE: 999 -6125.1 206.392 -50.3907 206.392 -5442.64 189.426 -50.3907 189.426 -5913.62 GPRESSURE: 999 -6031.4 188.371 -45.5185 205.737 -5351.64 159.44 -72.2628 166.469 -5836.95 ENERGY: 999 1351.2562 909.0124 327.3209 0.0000 -43603.5475 4928.6582 0.0000 0.0000 0.0000 -36087.2998 0.0000 -36087.2998 -36087.2998 0.0000 -5827.1198 -5739.9965 104270.9078 -5827.1198 -5739.9965 LINE MINIMIZER BRACKET: DX 0.000745092 0.00149018 DU -2.7321 3.12535 DUDX -5582.63 -1754.94 5983.8 TIMING: 1000 CPU: 317.944, 0.317744/step Wall: 349.667, 0.349035/step, 0 hours remaining, 15.714584 MB of memory in use. PRESSURE: 1000 -6090.74 229.481 -34.893 229.481 -5427.12 167.964 -34.893 167.964 -5875.93 GPRESSURE: 1000 -6037.86 210.956 -29.162 223.075 -5378.53 161.063 -56.7788 159.871 -5832.65 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 1341.5225 906.7272 327.3548 0.0000 -43585.4096 4919.3799 0.0000 0.0000 0.0000 -36090.4252 0.0000 -36090.4252 -36090.4252 0.0000 -5797.9305 -5749.6836 104270.9078 -5797.9305 -5749.6836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES OPENING VELOCITY DCD FILE WRITING VELOCITIES TO DCD FILE AT STEP 1000 WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES REINITIALIZING VELOCITIES AT STEP 1000 TO 300 KELVIN. TCL: Running for 500000 steps PRESSURE: 1000 -2110.59 209.516 -53.3555 209.516 -1400.92 202.049 -53.3555 202.049 -1896.2 GPRESSURE: 1000 -2008.81 221.979 -4.20866 217.537 -1434.78 163.577 -49.9027 164.811 -1878 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 24.5154 53.3378 327.3978 0.0000 -39205.6133 4830.4608 0.0000 0.0000 5533.0747 -28436.8268 298.7201 -33969.9014 -28440.3389 298.7201 -1802.5709 -1773.8635 104270.9078 -1802.5709 -1773.8635 Info: Initial time: 2 CPUs 0.160311 s/step 0.927727 days/ns 22.8163 MB memory PRESSURE: 1100 -100.851 53.1454 -149.972 53.1454 636.579 18.8029 -149.972 18.8029 -391.681 GPRESSURE: 1100 50.5474 142.946 -75.2032 10.6311 608.74 18.7797 -256.504 42.0537 -395.467 PRESSAVG: 1100 -122.819 126.877 -10.5201 126.877 318.953 167.675 -10.5201 167.675 -131.376 GPRESSAVG: 1100 -123.903 121.269 -22.4309 138.552 315 157.814 -4.18804 168.544 -121.893 Info: Initial time: 2 CPUs 0.165019 s/step 0.954971 days/ns 23.1854 MB memory ENERGY: 1100 49.9511 113.6700 330.9681 0.0000 -35634.5957 4378.7130 0.0000 0.0000 3725.9677 -27035.3258 201.1578 -30761.2935 -27027.3885 184.7857 48.0157 87.9401 99099.2852 21.5858 23.0680 Info: Initial time: 2 CPUs 0.163184 s/step 0.944354 days/ns 23.2604 MB memory PRESSURE: 1200 -98.8571 -93.8322 -187.952 -93.8322 291.401 197.802 -187.952 197.802 58.588 GPRESSURE: 1200 -124.591 43.8626 -157.017 -226.169 271.4 66.0885 -233.683 315.827 151.842 PRESSAVG: 1200 3.61638 2.67889 -212.162 2.67889 184.087 118.197 -212.162 118.197 -106.727 GPRESSAVG: 1200 8.14251 6.77625 -203.49 -6.79789 181.298 112.107 -217.964 125.224 -107.242 Info: Benchmark time: 2 CPUs 0.166312 s/step 0.962455 days/ns 23.2703 MB memory ENERGY: 1200 56.6778 119.5138 327.8788 0.0000 -34928.9094 4106.3692 0.0000 0.0000 4107.9275 -26210.5422 221.7791 -30318.4697 -26203.1778 214.5476 83.7106 99.5503 96558.4111 26.9921 27.3995 Info: Benchmark time: 2 CPUs 0.165362 s/step 0.956954 days/ns 23.3725 MB memory WRITING COORDINATES TO DCD FILE AT STEP 1250 PRESSURE: 1300 666.279 205.695 -19.1722 205.695 545.024 258.58 -19.1722 258.58 226.91 GPRESSURE: 1300 628.497 317.283 -115.154 163.949 649.833 170.559 108.332 40.4738 256.533 PRESSAVG: 1300 5.41358 -115.328 -62.1204 -115.328 -56.8773 142.712 -62.1204 142.712 45.3657 GPRESSAVG: 1300 3.71471 -127.514 -68.2627 -99.3019 -56.4635 141.284 -53.0793 148.47 44.261 Info: Benchmark time: 2 CPUs 0.172342 s/step 0.997352 days/ns 23.3465 MB memory ENERGY: 1300 57.9718 127.3496 325.1944 0.0000 -34688.6014 4112.4001 0.0000 0.0000 4479.7755 -25585.9100 241.8545 -30065.6855 -25583.0060 231.4357 479.4042 511.6212 95175.7830 -2.0327 -2.8293 PRESSURE: 1400 215.956 168.08 144.269 168.08 -94.5735 12.4123 144.269 12.4123 162.354 GPRESSURE: 1400 227.236 89.6785 223.448 240.894 68.9808 55.5812 101.763 80.7677 134.779 PRESSAVG: 1400 5.34158 21.6611 -30.2911 21.6611 -84.6746 27.8999 -30.2911 27.8999 26.4599 GPRESSAVG: 1400 1.52217 24.1468 -35.4793 19.5489 -83.5341 39.6916 -34.6779 17.537 27.8134 ENERGY: 1400 46.4069 135.3945 331.1795 0.0000 -34015.2557 3768.5438 0.0000 0.0000 4583.3359 -25150.3952 247.4455 -29733.7312 -25141.5506 244.2401 94.5789 143.6653 94603.2832 -17.6244 -18.0661 PRESSURE: 1500 167.98 199.058 105.577 199.058 -188.65 25.8843 105.577 25.8843 341.093 GPRESSURE: 1500 198.339 354.018 75.4892 85.4546 -140.515 -58.7366 163.587 -145.471 380.79 PRESSAVG: 1500 -173.614 43.65 -121.259 43.65 -98.489 -48.3295 -121.259 -48.3295 245.224 GPRESSAVG: 1500 -168.187 52.0846 -114.469 39.3423 -99.7671 -50.5571 -120.76 -49.7417 242.926 ENERGY: 1500 50.7168 136.1976 325.5283 0.0000 -33875.2748 3734.4313 0.0000 0.0000 4834.9576 -24793.4431 261.0301 -29628.4008 -24786.0304 255.8515 106.8080 146.2048 93884.5310 -8.9597 -8.3426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1600 210.953 327.457 135.799 327.457 -159.007 165.573 135.799 165.573 -155.87 GPRESSURE: 1600 217.952 350.216 -67.9539 339.746 -137.59 77.3454 165.811 208.583 -82.8181 PRESSAVG: 1600 113.017 198.497 -1.11591 198.497 -148.817 28.9053 -1.11591 28.9053 118.453 GPRESSAVG: 1600 112.999 196.304 7.67491 197.522 -143.785 21.2181 -7.01423 35.8963 117.517 ENERGY: 1600 84.3771 126.2258 323.5991 0.0000 -33633.3922 3653.9946 0.0000 0.0000 4972.3268 -24472.8687 268.4464 -29445.1954 -24463.8203 264.2962 -34.6412 -0.8184 93181.0711 27.5511 28.9104 PRESSURE: 1700 -266.01 323.738 -12.4336 323.738 -321.729 -312.156 -12.4336 -312.156 -537.436 GPRESSURE: 1700 -329.317 85.2613 97.0865 436.115 -217.905 -54.136 25.4453 -495.994 -457.82 PRESSAVG: 1700 86.9109 80.2902 -120.201 80.2902 63.5338 -26.9077 -120.201 -26.9077 -140.875 GPRESSAVG: 1700 82.3818 76.4466 -123.006 81.9867 63.6624 -13.9023 -111.706 -43.4967 -138.288 ENERGY: 1700 48.3752 140.7136 318.6543 0.0000 -33124.8482 3389.8693 0.0000 0.0000 4976.6418 -24250.5940 268.6793 -29227.2358 -24237.8207 272.0135 -375.0584 -335.0141 93340.9811 3.1899 2.5852 WRITING COORDINATES TO DCD FILE AT STEP 1750 PRESSURE: 1800 165.287 -191.204 -186.593 -191.204 -261.825 -59.9981 -186.593 -59.9981 -1159.44 GPRESSURE: 1800 157.621 -146.66 101.843 -82.3851 -177.533 -105.736 -155.184 19.0735 -1127.45 PRESSAVG: 1800 194.812 -61.3907 -23.4654 -61.3907 78.1887 -117.979 -23.4654 -117.979 -250.072 GPRESSAVG: 1800 199.389 -63.1444 -23.0788 -44.8851 75.3814 -132.499 -30.3682 -108.488 -250.393 ENERGY: 1800 74.8101 129.6627 323.6375 0.0000 -33097.4032 3400.0931 0.0000 0.0000 5175.3044 -23993.8955 279.4047 -29169.1998 -23985.7440 274.6865 -418.6596 -382.4538 92873.7340 7.6427 8.1257 PRESSURE: 1900 158.44 -227.75 246.748 -227.75 -45.0497 -209.72 246.748 -209.72 -259.834 GPRESSURE: 1900 273.96 -80.8802 98.3302 -148.627 -153.53 -185.063 144.214 -240.487 -167.992 PRESSAVG: 1900 -32.6924 15.2792 73.0806 15.2792 40.5006 59.5253 73.0806 59.5253 -121.435 GPRESSAVG: 1900 -31.6833 21.0635 80.4998 1.05662 42.6901 58.6165 64.0932 64.39 -121.178 ENERGY: 1900 67.2256 152.7161 325.2463 0.0000 -32973.4866 3450.3533 0.0000 0.0000 5146.3416 -23831.6037 277.8411 -28977.9453 -23813.4209 279.2836 -48.8144 -15.8540 92409.2838 -37.8757 -36.7236 PRESSURE: 2000 -235.346 35.7956 -57.0526 35.7956 -241.543 -101.232 -57.0526 -101.232 -57.9362 GPRESSURE: 2000 -306.936 46.3613 -196.634 166.247 -160.868 20.7264 16.146 -327.72 57.8105 PRESSAVG: 2000 102.936 8.89637 67.6746 8.89637 -191.891 -71.9131 67.6746 -71.9131 -19.3707 GPRESSAVG: 2000 94.724 1.79491 67.69 15.4529 -187.022 -61.9447 81.3858 -72.1121 -13.1929 TIMING: 2000 CPU: 487.09, 0.168679/step Wall: 519.805, 0.169148/step, 23.4458 hours remaining, 23.930954 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 60.8915 135.6682 321.2919 0.0000 -32732.3444 3300.8923 0.0000 0.0000 5263.1051 -23650.4953 284.1449 -28913.6004 -23637.3261 281.4180 -178.2753 -136.6645 92247.2700 -36.1086 -35.1635 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 DCD FILE AT STEP 2000 WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2100 -331.501 135.139 -67.1709 135.139 -199.914 134.337 -67.1709 134.337 -46.0718 GPRESSURE: 2100 -353.737 205.72 -139.069 212.716 -149.62 42.2908 -67.8745 281.785 1.44995 PRESSAVG: 2100 80.0434 -23.5554 12.4184 -23.5554 -14.3262 -71.6907 12.4184 -71.6907 31.5772 GPRESSAVG: 2100 82.4529 -11.4095 6.59016 -43.7009 -15.2168 -82.8999 12.8075 -67.873 23.7342 ENERGY: 2100 64.4847 140.6093 323.9903 0.0000 -32662.5142 3291.4266 0.0000 0.0000 5333.8600 -23508.1433 287.9649 -28842.0034 -23497.9661 287.7249 -192.4957 -167.3023 91902.2169 32.4315 30.3234 LDB: ============= START OF LOAD BALANCING ============== 546.796 LDB: ============== END OF LOAD BALANCING =============== 546.797 LDB: ============= START OF LOAD BALANCING ============== 555.784 LDB: TIME 555.785 LOAD: AVG 8.53336 MAX 8.81489 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.71207 LDB: TIME 555.785 LOAD: AVG 8.53336 MAX 8.81489 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.71207 LDB: ============== END OF LOAD BALANCING =============== 555.786 PRESSURE: 2200 237.615 -123.385 -144.276 -123.385 -162.132 -161.926 -144.276 -161.926 90.1451 GPRESSURE: 2200 318.079 -87.766 -25.8873 -184.436 -104.135 -11.7582 83.4843 -270.236 52.6513 PRESSAVG: 2200 -41.0951 116.608 28.781 116.608 7.84012 108.751 28.781 108.751 -5.11891 GPRESSAVG: 2200 -42.1806 106.244 23.3093 131.516 6.63479 119.077 33.0702 104.524 -3.11681 ENERGY: 2200 75.2370 137.3162 323.1739 0.0000 -32672.7656 3350.0952 0.0000 0.0000 5431.2564 -23355.6870 293.2231 -28786.9434 -23340.7359 289.3063 55.2095 88.8650 91519.7804 -12.7913 -12.8875 WRITING COORDINATES TO DCD FILE AT STEP 2250 PRESSURE: 2300 -87.2797 145.822 93.893 145.822 157.333 -285.136 93.893 -285.136 65.1714 GPRESSURE: 2300 -81.5119 16.7929 -74.3671 100.354 151.593 -369.953 369.245 -273.088 103.662 PRESSAVG: 2300 44.5017 154.691 -16.0352 154.691 -19.2497 131.379 -16.0352 131.379 7.44551 GPRESSAVG: 2300 47.4615 158.838 -15.2089 154.743 -19.7932 134.317 -23.7388 129.22 4.76109 ENERGY: 2300 60.7667 141.4666 327.6425 0.0000 -32309.7145 3212.4659 0.0000 0.0000 5325.3121 -23242.0608 287.5034 -28567.3728 -23227.0367 292.2525 45.0750 57.9143 91198.0690 10.8992 10.8098 PRESSURE: 2400 252.105 40.4958 -80.0876 40.4958 22.1046 276.115 -80.0876 276.115 -6.10665 GPRESSURE: 2400 371.319 66.4793 -154.401 34.3955 20.1489 381.877 -0.286464 263.635 -42.8555 PRESSAVG: 2400 -221.067 59.5742 -39.9743 59.5742 -87.9641 -61.5062 -39.9743 -61.5062 307.694 GPRESSAVG: 2400 -221.644 66.952 -29.9183 55.6931 -87.6469 -65.5602 -36.604 -63.5096 306.87 ENERGY: 2400 69.7029 138.4733 327.4553 0.0000 -32461.5093 3272.1961 0.0000 0.0000 5444.8802 -23208.8014 293.9586 -28653.6816 -23193.8385 293.0441 89.3676 116.2043 90880.8329 -0.4456 -0.8069 PRESSURE: 2500 -161.623 -279.232 -278.814 -279.232 -269.777 133.556 -278.814 133.556 -579.415 GPRESSURE: 2500 -64.8605 -215.281 -396.424 -313.266 -233.597 58.3703 -383.108 105.04 -592.77 PRESSAVG: 2500 4.16348 160.249 -132.649 160.249 52.4336 -176.83 -132.649 -176.83 -69.6344 GPRESSAVG: 2500 6.89951 158.5 -129.904 149.829 54.3645 -178.975 -150.083 -169.191 -68.8239 ENERGY: 2500 61.1372 144.1342 323.5579 0.0000 -32115.7983 3067.1981 0.0000 0.0000 5440.1254 -23079.6455 293.7019 -28519.7709 -23073.9476 295.6722 -336.9384 -297.0757 91428.2745 -4.3458 -2.5200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2600 373.585 88.6402 -288.773 88.6402 -755.934 -413.669 -288.773 -413.669 -345.364 GPRESSURE: 2600 427.703 95.8815 -196.99 -2.52853 -692.766 -446.618 -119.252 -506.018 -365.559 PRESSAVG: 2600 88.1828 37.2022 -27.2482 37.2022 -8.76658 -41.2105 -27.2482 -41.2105 -37.0479 GPRESSAVG: 2600 83.0578 29.6193 -33.264 44.5185 -6.34108 -47.8208 -20.0135 -44.8687 -35.2496 ENERGY: 2600 63.2355 142.0889 320.7107 0.0000 -32014.3715 3070.2564 0.0000 0.0000 5436.5270 -22981.5531 293.5077 -28418.0801 -22968.8852 294.5288 -242.5713 -210.2073 91494.5904 14.1228 13.8224 PRESSURE: 2700 -714.759 -288.827 213.538 -288.827 126.075 180.016 213.538 180.016 -299.951 GPRESSURE: 2700 -567.962 -205.569 178.682 -346.796 66.3198 -24.6159 376.737 334 -251.471 PRESSAVG: 2700 122.262 39.5061 78.1957 39.5061 -172.967 -123.617 78.1957 -123.617 -54.1639 GPRESSAVG: 2700 126.35 42.4301 76.5389 39.813 -169.753 -117.998 79.1786 -113.596 -60.6659 ENERGY: 2700 67.2328 140.9157 332.4215 0.0000 -32029.8911 3116.0649 0.0000 0.0000 5444.9473 -22928.3090 293.9622 -28373.2563 -22912.6678 298.0467 -296.2118 -251.0378 91687.7667 -34.9562 -34.6897 WRITING COORDINATES TO DCD FILE AT STEP 2750 PRESSURE: 2800 -518.456 52.9129 -257.084 52.9129 98.6957 -272.608 -257.084 -272.608 -344.737 GPRESSURE: 2800 -439.018 76.992 -245.643 93.0243 226.941 -93.6312 -270.287 -287.274 -407.176 PRESSAVG: 2800 -68.7714 31.8983 -95.8742 31.8983 62.5616 -64.635 -95.8742 -64.635 10.6594 GPRESSAVG: 2800 -65.8041 29.6245 -89.9513 33.7044 60.3569 -58.6284 -100.987 -80.6268 14.5025 ENERGY: 2800 68.0103 134.6180 323.2916 0.0000 -32008.3471 3073.9787 0.0000 0.0000 5495.8341 -22912.6143 296.7095 -28408.4484 -22903.7646 297.5352 -254.8325 -206.4176 91247.7605 1.4832 3.0184 PRESSURE: 2900 174.57 61.4498 -267.131 61.4498 -376.625 60.3988 -267.131 60.3988 209.68 GPRESSURE: 2900 251.698 131.505 -249.957 49.798 -286.484 166.068 -261.85 -10.1176 144.289 PRESSAVG: 2900 -50.5302 36.757 -131.771 36.757 -173.735 -14.2347 -131.771 -14.2347 211.56 GPRESSAVG: 2900 -52.2571 39.7394 -135.147 33.9057 -175.689 -13.6559 -133.33 -12.9664 217.011 ENERGY: 2900 48.3600 148.2968 324.6155 0.0000 -32063.1015 3100.7610 0.0000 0.0000 5481.9886 -22959.0796 295.9620 -28441.0682 -22946.2304 297.6032 2.5413 36.5011 91572.1093 -4.2349 -3.6450 PRESSURE: 3000 -4.89886 97.5912 210.993 97.5912 -53.3018 91.5329 210.993 91.5329 75.7689 GPRESSURE: 3000 22.6588 -5.65991 183.035 213.947 37.7885 106.572 30.1548 82.0277 4.34369 PRESSAVG: 3000 154.392 21.2739 61.8376 21.2739 -105.871 -40.354 61.8376 -40.354 -47.261 GPRESSAVG: 3000 156.466 31.1609 59.8985 27.8897 -106.276 -52.4133 69.2705 -33.4364 -47.7535 TIMING: 3000 CPU: 659.049, 0.171959/step Wall: 693.091, 0.173286/step, 23.9712 hours remaining, 24.065933 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 65.9566 117.1927 326.7079 0.0000 -32199.0601 3165.7515 0.0000 0.0000 5626.7794 -22896.6721 303.7790 -28523.4514 -22884.0467 298.9431 5.8561 21.5970 91328.9477 0.4201 0.8121 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 DCD FILE AT STEP 3000 WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3100 -46.8035 -298.645 76.8611 -298.645 244.967 -82.9703 76.8611 -82.9703 275.95 GPRESSURE: 3100 -30.8555 -378.136 -0.788298 -203.251 290.587 -224.957 -22.9354 106.628 300.924 PRESSAVG: 3100 67.0785 12.6108 85.2796 12.6108 21.0548 -102.332 85.2796 -102.332 -63.4849 GPRESSAVG: 3100 69.1253 3.7214 95.2015 11.1632 18.3105 -89.9344 84.0771 -102.213 -67.0719 ENERGY: 3100 50.8560 130.1657 325.1048 0.0000 -32031.4589 3105.1464 0.0000 0.0000 5438.3390 -22981.8470 293.6055 -28420.1860 -22965.2325 298.5625 158.0378 186.8854 91319.6585 8.2161 6.7879 PRESSURE: 3200 -322.962 -89.9106 -32.2741 -89.9106 -654.02 -229.56 -32.2741 -229.56 19.9242 GPRESSURE: 3200 -299.735 -200.65 -28.1386 -52.7597 -587.378 -419.386 143.428 97.6753 48.7926 PRESSAVG: 3200 -60.4134 146.873 -54.0072 146.873 -71.1641 28.3639 -54.0072 28.3639 136.046 GPRESSAVG: 3200 -63.1967 146.023 -56.822 139.865 -66.2028 30.8822 -53.3204 31.6819 135.439 ENERGY: 3200 53.1373 130.1037 322.3796 0.0000 -31991.7036 2994.5189 0.0000 0.0000 5460.8805 -23030.6835 294.8225 -28491.5640 -23020.8981 298.7997 -319.0193 -279.4402 91266.8706 1.4895 2.0132 WRITING COORDINATES TO DCD FILE AT STEP 3250 PRESSURE: 3300 -429.282 -104.279 -35.236 -104.279 -95.7683 235.902 -35.236 235.902 59.1335 GPRESSURE: 3300 -394.808 -206.921 -148.759 -41.802 -58.0147 103.69 -128.323 178.827 113.344 PRESSAVG: 3300 80.1273 -137.245 17.2302 -137.245 59.2418 -78.9359 17.2302 -78.9359 -158.42 GPRESSAVG: 3300 80.2915 -140.963 15.3409 -137.323 61.106 -82.1374 17.1672 -81.7161 -158.35 ENERGY: 3300 56.3618 137.8336 327.3869 0.0000 -32064.6908 3101.7716 0.0000 0.0000 5567.4680 -22873.8688 300.5769 -28441.3368 -22856.1706 297.3315 -155.3057 -113.1598 91283.9782 -6.3503 -5.6507 PRESSURE: 3400 -434.99 -23.3244 201.705 -23.3244 -597.964 -330.461 201.705 -330.461 -775.368 GPRESSURE: 3400 -437.72 183.031 165.482 -10.615 -548.742 -177.404 51.7128 -387.84 -796.447 PRESSAVG: 3400 84.5202 -58.5711 -33.7411 -58.5711 99.9409 16.8013 -33.7411 16.8013 -60.7306 GPRESSAVG: 3400 76.7776 -63.4736 -32.2948 -60.4592 96.9655 18.082 -30.7833 16.9943 -53.3462 ENERGY: 3400 63.4630 120.1211 323.4019 0.0000 -31801.5617 2919.8893 0.0000 0.0000 5506.6977 -22867.9889 297.2960 -28374.6866 -22856.0796 301.9595 -602.7739 -594.3029 91837.8042 41.2435 40.1323 PRESSURE: 3500 -50.6795 286.371 110.762 286.371 133.551 185.057 110.762 185.057 1122.37 GPRESSURE: 3500 48.7052 410.543 173.161 413.476 179.799 196.373 11.7323 284.832 1042.13 PRESSAVG: 3500 -81.3823 -85.7726 98.6546 -85.7726 61.0647 -49.2456 98.6546 -49.2456 33.1762 GPRESSAVG: 3500 -73.0191 -82.6095 88.4305 -80.9483 58.7648 -47.1374 102.459 -46.8103 24.4091 ENERGY: 3500 65.6614 137.3551 320.5071 0.0000 -32290.2078 3252.4431 0.0000 0.0000 5652.4047 -22861.8364 305.1625 -28514.2411 -22849.6444 301.9381 401.7479 423.5462 90921.7949 4.2862 3.3849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3600 852.637 -17.4618 248.441 -17.4618 703.638 128.023 248.441 128.023 209.935 GPRESSURE: 3600 802.731 -72.5682 125.038 133.197 625.877 -20.4349 493.005 245.618 424.803 PRESSAVG: 3600 77.491 88.7145 69.9408 88.7145 -98.4401 98.3666 69.9408 98.3666 11.3423 GPRESSAVG: 3600 69.6161 91.8659 85.0797 98.976 -93.8807 90.7704 56.6455 91.2279 15.0243 ENERGY: 3600 50.5442 117.5936 327.4794 0.0000 -32225.6603 3277.4617 0.0000 0.0000 5590.5126 -22862.0688 301.8210 -28452.5814 -22849.2790 299.3583 588.7364 617.8039 91020.9430 -3.2023 -3.0801 PRESSURE: 3700 205.593 160.934 -228.115 160.934 -133.07 52.3404 -228.115 52.3404 -279.76 GPRESSURE: 3700 311.687 294.004 -234.326 167.977 -95.1842 -126.467 -194.11 -39.3871 -261.863 PRESSAVG: 3700 -61.0244 61.0744 13.5061 61.0744 199.923 3.78159 13.5061 3.78159 -27.1172 GPRESSAVG: 3700 -56.9817 64.4747 9.32607 60.4967 198.586 13.397 10.9862 5.642 -29.7653 ENERGY: 3700 47.9880 132.9713 320.7133 0.0000 -32203.6162 3122.4066 0.0000 0.0000 5597.3223 -22982.2146 302.1887 -28579.5370 -22970.9382 300.9292 -69.0789 -15.1200 91043.4841 37.2605 37.2798 WRITING COORDINATES TO DCD FILE AT STEP 3750 PRESSURE: 3800 354.333 148.542 466.459 148.542 731.209 -3.56892 466.459 -3.56892 -241.358 GPRESSURE: 3800 502.399 203.901 391.145 123.391 686.498 -133.518 335.652 26.0016 -221.845 PRESSAVG: 3800 -130.479 29.9826 55.9466 29.9826 89.759 73.4018 55.9466 73.4018 -27.2838 GPRESSAVG: 3800 -127.578 31.0784 56.6327 12.0624 90.5765 73.0072 71.9937 71.7264 -24.9124 ENERGY: 3800 55.5360 130.0821 321.5749 0.0000 -32200.9041 3189.5342 0.0000 0.0000 5506.6455 -22997.5313 297.2932 -28504.1768 -22982.3902 297.7972 281.3949 322.3507 90354.8405 -22.6680 -20.6381 PRESSURE: 3900 -243.355 15.3194 43.2519 15.3194 93.8745 115.996 43.2519 115.996 326.126 GPRESSURE: 3900 -133.952 -175.211 226.48 67.177 41.9637 229.693 237.249 30.7358 377.596 PRESSAVG: 3900 -82.2437 101.344 -65.0417 101.344 205.207 30.7035 -65.0417 30.7035 -68.7771 GPRESSAVG: 3900 -79.1566 105.47 -58.6394 95.6327 209.225 22.3306 -80.3259 31.3184 -75.6491 ENERGY: 3900 56.7261 131.0462 323.6825 0.0000 -32120.3439 3166.4502 0.0000 0.0000 5547.5932 -22894.8457 299.5039 -28442.4389 -22880.9834 299.2880 58.8821 95.2025 90697.7325 18.0620 18.1399 PRESSURE: 4000 75.948 45.272 289.999 45.272 -552.132 245.95 289.999 245.95 -260.354 GPRESSURE: 4000 5.92419 -10.3486 288.125 -8.09705 -421.283 376.339 127.596 147.87 -183.995 PRESSAVG: 4000 -30.4264 -148.948 6.37916 -148.948 14.1849 110.839 6.37916 110.839 -45.5793 GPRESSAVG: 4000 -35.3015 -159.601 1.80978 -132.814 14.9464 115.779 12.3005 115.481 -40.955 TIMING: 4000 CPU: 831.324, 0.172275/step Wall: 866.26, 0.173169/step, 23.9069 hours remaining, 23.986771 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 62.0844 137.8680 323.0472 0.0000 -31965.2768 3064.9466 0.0000 0.0000 5598.0319 -22779.2987 302.2270 -28377.3306 -22769.4219 300.6434 -245.5126 -199.7846 91110.1814 -20.6069 -20.4367 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 DCD FILE AT STEP 4000 WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4100 -599.167 85.5831 -295.086 85.5831 -924.402 310.997 -295.086 310.997 -675.618 GPRESSURE: 4100 -662.548 -91.4576 -411.647 56.9224 -779.295 344.443 -318.536 282.53 -652.95 PRESSAVG: 4100 184.129 26.9061 -19.752 26.9061 -122.947 -45.8158 -19.752 -45.8158 -126.151 GPRESSAVG: 4100 186.405 33.7753 -24.1861 19.0967 -127.346 -51.5026 -13.6006 -51.5209 -120.284 ENERGY: 4100 59.5204 143.8087 325.4634 0.0000 -31847.8985 2916.5852 0.0000 0.0000 5634.2988 -22768.2220 304.1850 -28402.5208 -22750.9211 301.5999 -733.0623 -698.2643 91401.8753 -21.6562 -20.4084 LDB: ============= START OF LOAD BALANCING ============== 893.511 LDB: ============== END OF LOAD BALANCING =============== 893.511 LDB: ============= START OF LOAD BALANCING ============== 902.549 LDB: TIME 902.55 LOAD: AVG 8.56578 MAX 8.86451 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.65932 LDB: TIME 902.55 LOAD: AVG 8.56578 MAX 8.86451 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.65932 LDB: ============== END OF LOAD BALANCING =============== 902.552 PRESSURE: 4200 492.441 36.9381 9.84944 36.9381 -169.836 131.76 9.84944 131.76 -438.933 GPRESSURE: 4200 475.992 99.021 -161.508 87.5146 -81.1049 -185.693 212.319 124.215 -390.306 PRESSAVG: 4200 71.1335 -31.9874 -58.4294 -31.9874 -0.414724 51.9045 -58.4294 51.9045 -38.9494 GPRESSAVG: 4200 73.1326 -26.2694 -61.4288 -31.8789 4.12399 45.1123 -51.3414 59.8861 -41.4046 ENERGY: 4200 61.2361 149.6567 325.0504 0.0000 -32012.4874 3073.4739 0.0000 0.0000 5546.0019 -22857.0684 299.4180 -28403.0703 -22843.2643 302.6833 -38.7761 1.5270 90954.5718 10.5898 11.9507 WRITING COORDINATES TO DCD FILE AT STEP 4250 PRESSURE: 4300 204.662 243.702 153.286 243.702 -154.368 64.5176 153.286 64.5176 -163.328 GPRESSURE: 4300 216.809 285.525 170.518 310.331 -61.4522 278.705 406.116 -268.95 -179.225 PRESSAVG: 4300 -59.6245 196.521 -29.4375 196.521 14.6679 -31.1121 -29.4375 -31.1121 46.4874 GPRESSAVG: 4300 -61.0596 187.489 -13.1156 200.971 16.1789 -11.5226 -46.4456 -37.0287 45.9137 ENERGY: 4300 68.4965 140.8941 326.1434 0.0000 -32133.1385 3177.9009 0.0000 0.0000 5546.4828 -22873.2209 299.4440 -28419.7036 -22860.1574 299.0268 -37.6780 -7.9561 91139.6372 0.5103 0.3443 PRESSURE: 4400 -283.116 552.675 -82.1647 552.675 -521.887 83.3332 -82.1647 83.3332 -187.229 GPRESSURE: 4400 -274.104 602.739 83.8557 662.249 -445.08 -19.3253 -361.045 27.761 -157.279 PRESSAVG: 4400 -139.966 165.593 -71.652 165.593 13.8554 -77.3048 -71.652 -77.3048 95.9611 GPRESSAVG: 4400 -139.818 180.902 -72.8023 163.814 14.5829 -87.6132 -77.7592 -77.6604 95.2881 ENERGY: 4400 67.2010 141.7183 323.9438 0.0000 -31944.5715 3042.0815 0.0000 0.0000 5579.0499 -22790.5771 301.2022 -28369.6270 -22774.5195 300.0022 -330.7438 -292.1548 91464.2695 -10.0498 -9.9823 PRESSURE: 4500 -66.2654 1.2131 176.003 1.2131 379.292 132.798 176.003 132.798 -63.0463 GPRESSURE: 4500 -65.1931 94.3877 59.8985 -73.667 419.462 112.358 210.018 330.379 53.2685 PRESSAVG: 4500 -188.659 192.657 117.454 192.657 4.88057 12.0853 117.454 12.0853 132.912 GPRESSAVG: 4500 -186.112 172.857 107.41 202.296 0.948807 13.7784 125.439 9.33062 135.808 ENERGY: 4500 78.6793 139.4441 325.8255 0.0000 -32219.4223 3255.9352 0.0000 0.0000 5592.9456 -22826.5926 301.9524 -28419.5382 -22813.7511 299.6580 83.3269 135.8458 91408.7239 -16.9552 -16.4517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4600 263.864 54.8976 -566.624 54.8976 457.402 33.8391 -566.624 33.8391 666.802 GPRESSURE: 4600 285.575 -57.5192 -467.513 375.201 608.426 38.9834 -481.795 -115.429 609.158 PRESSAVG: 4600 -163.459 62.2122 -256.76 62.2122 35.7372 0.169751 -256.76 0.169751 150.693 GPRESSAVG: 4600 -164.4 73.8829 -258.914 51.5138 40.71 4.5217 -239.976 -0.202204 144.212 ENERGY: 4600 61.2668 132.6452 325.3835 0.0000 -32369.2141 3339.6620 0.0000 0.0000 5629.7319 -22880.5246 303.9384 -28510.2565 -22869.3734 300.3914 462.6895 501.0530 90946.8931 7.6570 6.8406 PRESSURE: 4700 -145.22 114.957 -170.342 114.957 -331.5 194.905 -170.342 194.905 108.358 GPRESSURE: 4700 -86.7742 257.511 -234.738 148.049 -221.155 384.767 -100.041 104.009 26.9546 PRESSAVG: 4700 -112.147 -59.0139 -115.605 -59.0139 39.1468 -16.5367 -115.605 -16.5367 165.349 GPRESSAVG: 4700 -111.378 -55.4276 -113.226 -56.7367 36.9489 -11.9758 -130.195 -19.3018 165.491 ENERGY: 4700 65.2343 135.2030 330.7781 0.0000 -32190.1570 3208.8094 0.0000 0.0000 5565.2238 -22884.9084 300.4557 -28450.1323 -22877.5234 298.7377 -122.7871 -93.6583 92138.9664 30.7827 30.3542 WRITING COORDINATES TO DCD FILE AT STEP 4750 PRESSURE: 4800 85.9208 -109.268 -129.961 -109.268 -565.83 -154.632 -129.961 -154.632 -578.324 GPRESSURE: 4800 114.363 -113.644 -126.116 40.381 -569.752 -15.0776 -116.552 -143.051 -545.509 PRESSAVG: 4800 -82.3568 -185.139 -132.741 -185.139 -191.534 -61.2618 -132.741 -61.2618 119.635 GPRESSAVG: 4800 -80.5452 -188.303 -141.651 -183.53 -193.234 -61.8455 -121.293 -56.7045 119.56 ENERGY: 4800 57.8076 145.3392 321.7169 0.0000 -31953.2258 3044.8303 0.0000 0.0000 5545.9154 -22837.6165 299.4133 -28383.5319 -22825.6644 299.0807 -352.7446 -333.6329 91980.9416 -51.4186 -51.4064 PRESSURE: 4900 -10.4693 185.966 73.145 185.966 -518.976 395.175 73.145 395.175 -2.31307 GPRESSURE: 4900 -83.3818 329.21 110.635 94.8565 -507.504 581.473 98.0953 246.935 93.2147 PRESSAVG: 4900 -92.9091 -25.5812 38.2928 -25.5812 99.8245 80.3587 38.2928 80.3587 11.2102 GPRESSAVG: 4900 -94.7385 -27.0232 37.8296 -15.1589 97.726 77.8271 33.6511 78.6032 17.5212 ENERGY: 4900 57.3769 147.1921 321.1290 0.0000 -32089.9550 3126.6422 0.0000 0.0000 5621.5887 -22816.0260 303.4988 -28437.6147 -22803.4061 300.5652 -177.2527 -165.8902 92202.9353 6.0419 6.8362 PRESSURE: 5000 150.395 -229.842 296.958 -229.842 95.896 391.067 296.958 391.067 -130.091 GPRESSURE: 5000 99.3501 -330.171 233.924 -160.1 186.686 467.25 367.007 312.077 -37.9365 PRESSAVG: 5000 24.7062 -37.7121 -50.7063 -37.7121 -47.9156 75.9414 -50.7063 75.9414 34.4023 GPRESSAVG: 5000 28.6362 -50.8285 -49.7391 -40.8354 -45.6939 84.3501 -45.084 65.5997 34.8252 TIMING: 5000 CPU: 1002.95, 0.171631/step Wall: 1047.84, 0.181578/step, 25.0174 hours remaining, 24.149277 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 80.5610 132.0434 324.7001 0.0000 -32064.9839 3183.9927 0.0000 0.0000 5462.0653 -22881.6214 294.8864 -28343.6867 -22869.8006 301.2042 38.7336 82.7000 91707.6068 3.7310 5.9225 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 DCD FILE AT STEP 5000 WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5100 328.82 -75.5891 -305.596 -75.5891 386.066 -284.675 -305.596 -284.675 -273.525 GPRESSURE: 5100 267.783 -166.89 -156.62 -46.6402 451.5 -308.743 -281.053 -284.921 -171.263 PRESSAVG: 5100 -109.365 -110.729 64.7324 -110.729 117.468 -58.9258 64.7324 -58.9258 37.1751 GPRESSAVG: 5100 -113.663 -97.763 74.8902 -118.042 122.226 -66.2541 64.1175 -49.7878 34.8253 ENERGY: 5100 61.0101 145.2311 319.3452 0.0000 -32127.1328 3197.4186 0.0000 0.0000 5568.7775 -22835.3503 300.6476 -28404.1278 -22824.1192 300.2363 147.1204 182.6732 91481.3301 15.0928 14.4627 PRESSURE: 5200 -70.0136 -72.6983 228.647 -72.6983 22.6554 164.392 228.647 164.392 -78.6347 GPRESSURE: 5200 -151.437 78.752 15.163 -69.5521 200.185 126.581 337.134 73.1377 -62.8745 PRESSAVG: 5200 130.639 -106.983 27.5399 -106.983 -35.747 -3.73031 27.5399 -3.73031 -71.9003 GPRESSAVG: 5200 127.563 -103.236 12.75 -105.351 -35.9956 -2.7961 27.3739 -9.55083 -71.423 ENERGY: 5200 67.8542 146.1612 319.1270 0.0000 -32137.7584 3181.6074 0.0000 0.0000 5600.3562 -22822.6525 302.3525 -28423.0087 -22806.5788 302.0553 -41.9977 -4.7090 91661.2029 7.6640 6.7148 WRITING COORDINATES TO DCD FILE AT STEP 5250 PRESSURE: 5300 -615.419 325.64 -182.937 325.64 68.0388 120.455 -182.937 120.455 165.396 GPRESSURE: 5300 -411.929 349.286 -282.566 191.413 51.6897 165.224 -216.9 36.4088 51.2577 PRESSAVG: 5300 -152.409 -22.699 -118.151 -22.699 123.016 120.162 -118.151 120.162 27.3545 GPRESSAVG: 5300 -147.578 -24.4644 -115.055 -23.4716 121.87 120.207 -129.698 122.293 25.2715 ENERGY: 5300 65.0448 133.7026 321.8141 0.0000 -31964.6172 3107.6357 0.0000 0.0000 5539.3461 -22797.0738 299.0587 -28336.4199 -22779.4488 300.4325 -127.3278 -102.9938 92287.5614 -0.6797 -0.1454 PRESSURE: 5400 -310.747 -382.01 210.696 -382.01 -7.85108 406.912 210.696 406.912 287.147 GPRESSURE: 5400 -173.547 -452.54 243.396 -238.007 43.6471 450.036 376.13 51.8806 203.272 PRESSAVG: 5400 -139.471 86.4106 -69.3173 86.4106 -30.0836 -3.39914 -69.3173 -3.39914 11.5803 GPRESSAVG: 5400 -136.11 91.5437 -76.2183 90.4553 -31.1057 -13.0489 -58.5772 -7.06684 9.79866 ENERGY: 5400 68.6760 142.6027 322.1896 0.0000 -32075.8008 3168.6521 0.0000 0.0000 5485.5437 -22888.1366 296.1540 -28373.6803 -22866.9917 299.3314 -10.4835 24.4571 91482.9373 -52.6582 -52.4724 PRESSURE: 5500 -386.923 -46.307 192.566 -46.307 178.01 -278.658 192.566 -278.658 643.17 GPRESSURE: 5500 -302.06 78.8087 252.463 -7.76945 115.927 -290.549 163.428 -153.954 735.633 PRESSAVG: 5500 -174.204 -73.0171 100.622 -73.0171 138.827 -30.5813 100.622 -30.5813 162.407 GPRESSAVG: 5500 -180.037 -81.6617 106.516 -74.2054 132.972 -23.4586 86.5914 -31.6426 168.2 ENERGY: 5500 64.7982 117.0485 327.6668 0.0000 -32193.3046 3236.9714 0.0000 0.0000 5625.3891 -22821.4306 303.7040 -28446.8197 -22804.0947 299.6684 144.7523 183.1665 91895.7002 42.3435 40.3782 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5600 238.066 108.759 79.2887 108.759 54.4053 155.235 79.2887 155.235 -202.911 GPRESSURE: 5600 242.418 -47.2691 -8.12395 127.037 93.1864 239.61 177.642 260.366 -103.926 PRESSAVG: 5600 118.613 -28.0186 56.9421 -28.0186 -133.919 37.3345 56.9421 37.3345 51.3682 GPRESSAVG: 5600 119.554 -18.7802 50.8573 -28.2173 -131.907 32.4495 61.9703 56.8575 53.7515 ENERGY: 5600 55.3684 126.1063 319.7700 0.0000 -32017.6360 3167.2041 0.0000 0.0000 5633.9526 -22715.2346 304.1663 -28349.1872 -22705.4787 301.6951 29.8536 77.2261 91791.3947 12.0207 13.7994 PRESSURE: 5700 16.4791 533.442 -52.3394 533.442 -174.237 350.182 -52.3394 350.182 3.12339 GPRESSURE: 5700 -121.408 480.52 179.337 476.952 -107.618 456.081 -259.782 360.345 168.66 PRESSAVG: 5700 -56.0386 -22.4227 97.7765 -22.4227 125.379 -28.2086 97.7765 -28.2086 126.524 GPRESSAVG: 5700 -52.8197 -27.7329 98.2896 -20.1468 120.752 -33.147 95.448 -32.4161 124.273 ENERGY: 5700 64.3007 141.2340 319.2135 0.0000 -31929.3091 3150.9127 0.0000 0.0000 5600.5554 -22653.0928 302.3632 -28253.6482 -22647.4210 302.2902 -51.5448 -20.1222 91969.2728 65.2880 64.0683 WRITING COORDINATES TO DCD FILE AT STEP 5750 PRESSURE: 5800 -689.198 -176.649 31.502 -176.649 207.982 238.911 31.502 238.911 53.0191 GPRESSURE: 5800 -585.511 292.887 19.8753 -390.923 242.329 269.616 231.55 168.147 20.01 PRESSAVG: 5800 157.083 -43.3418 35.5787 -43.3418 31.9532 -14.8358 35.5787 -14.8358 -84.1937 GPRESSAVG: 5800 154.896 -34.9632 24.3455 -48.1976 34.6269 2.12526 41.8953 -4.33357 -86.7981 ENERGY: 5800 56.7794 138.7605 323.5154 0.0000 -31969.6115 3076.2220 0.0000 0.0000 5543.6220 -22830.7123 299.2895 -28374.3343 -22819.0787 302.4589 -142.7323 -107.7240 91900.6151 34.9476 34.2417 PRESSURE: 5900 -120.79 -189.805 -37.6541 -189.805 28.6243 150.339 -37.6541 150.339 394.501 GPRESSURE: 5900 -128.442 -94.8781 -57.1016 -84.2758 53.8134 131.106 88.4198 236.525 459.224 PRESSAVG: 5900 -259.404 -45.1949 -30.8887 -45.1949 211.488 50.5672 -30.8887 50.5672 21.2406 GPRESSAVG: 5900 -265.574 -54.1007 -30.6272 -38.3866 216.905 52.9185 -28.9381 36.7173 20.64 ENERGY: 5900 66.5881 142.6653 319.2888 0.0000 -32214.2697 3218.2817 0.0000 0.0000 5626.8665 -22840.5793 303.7837 -28467.4458 -22833.1562 299.5543 100.7782 128.1987 91350.5156 -8.8917 -9.3431 PRESSURE: 6000 -341.332 -184.039 -425.376 -184.039 -188.995 52.9495 -425.376 52.9495 146.601 GPRESSURE: 6000 -424.197 -120.385 -357.608 -98.3208 -168.268 157.11 -368.262 16.2863 264.583 PRESSAVG: 6000 -238.863 -50.4362 -0.474396 -50.4362 72.3731 132.992 -0.474396 132.992 126.184 GPRESSAVG: 6000 -230.621 -49.6243 9.16753 -47.4077 74.5442 118.845 -12.2388 134.89 123.647 TIMING: 6000 CPU: 1186.99, 0.184036/step Wall: 1328.09, 0.280253/step, 38.5348 hours remaining, 24.173447 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 60.4061 131.5617 327.7432 0.0000 -32021.9538 3172.4067 0.0000 0.0000 5547.3577 -22782.4784 299.4912 -28329.8361 -22769.7700 299.5992 -127.9087 -109.2940 92345.6152 -13.4355 -10.8098 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 DCD FILE AT STEP 6000 WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6100 140.576 -183.688 219.879 -183.688 589.623 286.968 219.879 286.968 229.26 GPRESSURE: 6100 193.336 -120.834 143.987 -292.828 634.561 272.327 136.645 217.168 222.807 PRESSAVG: 6100 -32.5084 83.7505 85.8819 83.7505 37.6686 83.877 85.8819 83.877 -73.4076 GPRESSAVG: 6100 -33.1587 83.1629 84.2258 76.678 36.7967 104.926 95.8274 79.8076 -67.339 ENERGY: 6100 52.7922 129.4452 322.6734 0.0000 -32003.7549 3231.3871 0.0000 0.0000 5433.8837 -22833.5732 293.3649 -28267.4569 -22810.4510 298.5174 319.8197 350.2346 91910.7945 -22.7491 -21.2337 LDB: ============= START OF LOAD BALANCING ============== 1354.64 LDB: ============== END OF LOAD BALANCING =============== 1354.64 LDB: ============= START OF LOAD BALANCING ============== 1364.48 LDB: TIME 1364.48 LOAD: AVG 9.1438 MAX 9.17734 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.00178 LDB: TIME 1364.48 LOAD: AVG 9.1438 MAX 9.17734 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.00178 LDB: ============== END OF LOAD BALANCING =============== 1364.48 PRESSURE: 6200 -636.759 -322.136 -99.3887 -322.136 -222.858 259.362 -99.3887 259.362 -481.718 GPRESSURE: 6200 -605.281 -624.579 -23.4588 -71.2961 -229.067 161.034 -71.6861 219.529 -403.387 PRESSAVG: 6200 -96.2641 -162.851 -7.53075 -162.851 137.235 78.5049 -7.53075 78.5049 18.7518 GPRESSAVG: 6200 -88.41 -160.346 7.91733 -154.827 134.214 69.701 -24.3223 87.613 18.6962 ENERGY: 6200 58.5939 153.0985 325.6970 0.0000 -32064.0554 3076.6894 0.0000 0.0000 5565.3471 -22884.6294 300.4624 -28449.9766 -22873.7732 299.5391 -447.1117 -412.5783 91599.7023 19.9077 21.5000 WRITING COORDINATES TO DCD FILE AT STEP 6250 PRESSURE: 6300 427.576 -113.977 -71.271 -113.977 -192.996 597.49 -71.271 597.49 -177.858 GPRESSURE: 6300 461.097 30.2998 -199.416 -251.56 -179.966 634.413 28.3751 337.125 -136.867 PRESSAVG: 6300 -111.308 -14.2298 29.4072 -14.2298 149.341 275.922 29.4072 275.922 -158.591 GPRESSAVG: 6300 -112.605 -12.458 5.95414 -15.5751 155.181 274.882 49.6007 274.31 -162.595 ENERGY: 6300 56.4692 137.7670 324.1959 0.0000 -32126.8035 3136.2391 0.0000 0.0000 5609.5404 -22862.5920 302.8483 -28472.1324 -22854.1980 301.5550 18.9074 48.0883 90851.6197 -40.1860 -40.0061 PRESSURE: 6400 134.241 -81.3606 313.746 -81.3606 162.114 9.48973 313.746 9.48973 387.674 GPRESSURE: 6400 276.214 -81.0088 345.898 -269.593 185.48 25.8674 82.5847 115.481 318.101 PRESSAVG: 6400 262.267 0.79861 -49.7744 0.79861 -185.088 131.368 -49.7744 131.368 -32.0792 GPRESSAVG: 6400 260.857 -2.57281 -43.3491 -2.73843 -184.837 128.819 -49.9009 145.358 -31.1466 ENERGY: 6400 66.6039 136.0753 327.1456 0.0000 -32097.6218 3213.9579 0.0000 0.0000 5459.8495 -22893.9895 294.7668 -28353.8390 -22879.8222 300.3843 228.0094 259.9317 91182.7118 15.0334 14.9579 PRESSURE: 6500 101.175 122.718 36.4292 122.718 -464.906 243.182 36.4292 243.182 -591.66 GPRESSURE: 6500 212.272 5.11344 69.7794 13.2195 -484.833 97.2646 -42.1361 332.627 -599.601 PRESSAVG: 6500 120.141 -100.293 28.4331 -100.293 -179.545 11.9653 28.4331 11.9653 141.936 GPRESSAVG: 6500 119.939 -98.1258 35.106 -95.5012 -181.344 15.2833 24.9461 -2.87641 144.989 ENERGY: 6500 63.0489 148.1291 325.2341 0.0000 -32076.0727 3073.2166 0.0000 0.0000 5533.2454 -22933.1987 298.7293 -28466.4440 -22921.3977 300.0388 -318.4635 -290.7207 91496.8754 27.5107 27.8615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING COORDINATES TO DCD FILE AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6600 541.83 -218.524 -240.824 -218.524 -116.272 292.402 -240.824 292.402 197.725 GPRESSURE: 6600 637.553 -50.6753 -330.614 -385.659 -139.859 412.361 -13.4718 170.997 206.332 PRESSAVG: 6600 177.969 -48.5174 -7.69971 -48.5174 -205.712 138.527 -7.69971 138.527 14.7733 GPRESSAVG: 6600 176.323 -50.3929 -14.1275 -52.7818 -202.44 142.665 -4.30681 132.675 8.77287 ENERGY: 6600 61.8505 154.3430 327.8821 0.0000 -32452.2016 3287.2053 0.0000 0.0000 5628.0350 -22992.8857 303.8468 -28620.9207 -22979.4976 299.0006 207.7611 234.6750 91101.7610 -4.3231 -5.7814 PRESSURE: 6700 114.92 -99.3327 285.551 -99.3327 374.61 160.261 285.551 160.261 158.572 GPRESSURE: 6700 114.616 -86.4281 142.806 -71.9952 466.168 26.2297 530.283 439.086 201.875 PRESSAVG: 6700 -1.14951 -152.626 -61.337 -152.626 14.3442 40.4819 -61.337 40.4819 107.074 GPRESSAVG: 6700 -4.91603 -154.154 -60.8624 -144.168 12.1925 43.7977 -60.8165 40.291 115.13 ENERGY: 6700 69.8879 144.7397 322.6468 0.0000 -32281.0137 3301.2979 0.0000 0.0000 5473.1407 -22969.3007 295.4844 -28442.4413 -22958.0799 298.3033 216.0338 260.8867 91327.7189 40.0895 40.8023 WRITING COORDINATES TO DCD FILE AT STEP 6750 PRESSURE: 6800 -306.592 -53.8309 268.404 -53.8309 -298.774 -126.774 268.404 -126.774 218.902 GPRESSURE: 6800 -270.732 -54.9522 130.939 2.56697 -190.778 -138.294 253.859 -238.352 173.348 PRESSAVG: 6800 -58.5688 51.3421 123.55 51.3421 52.897 73.8195 123.55 73.8195 -9.12848 GPRESSAVG: 6800 -61.1976 51.4841 120.846 45.5939 55.6589 63.7721 129.223 78.5304 -6.09516 ENERGY: 6800 66.7945 148.0359 322.1260 0.0000 -32057.5441 3088.5020 0.0000 0.0000 5543.1771 -22888.9087 299.2655 -28432.0858 -22875.4512 298.3879 -128.8214 -96.0541 90956.1593 -4.9334 -3.8779 PRESSURE: 6900 278.761 185.887 98.1188 185.887 89.0535 9.88223 98.1188 9.88223 -65.2135 GPRESSURE: 6900 344.083 84.5143 94.1558 138.414 5.85233 42.9914 115.077 57.4433 40.246 PRESSAVG: 6900 20.1387 105.851 145.445 105.851 25.4001 -146.729 145.445 -146.729 10.6123 GPRESSAVG: 6900 27.2983 101.166 148.454 114.972 17.1614 -130.309 136.795 -149.363 7.6918 ENERGY: 6900 50.4711 141.0472 328.0900 0.0000 -32301.8695 3209.2794 0.0000 0.0000 5529.4012 -23043.5806 298.5218 -28572.9818 -23031.1281 295.6252 100.8670 130.0605 90854.6837 18.7170 17.3838 PRESSURE: 7000 276.948 422.658 -132.468 422.658 505.517 -292.934 -132.468 -292.934 113.857 GPRESSURE: 7000 250.137 556.603 -212.064 253.953 627.432 -182.244 -73.3169 -279.406 141.216 PRESSAVG: 7000 9.33216 135.319 -21.7663 135.319 24.3428 27.6214 -21.7663 27.6214 -81.938 GPRESSAVG: 7000 8.67569 139.644 -17.3201 124.373 32.8944 13.6774 -22.062 33.0684 -84.2761 TIMING: 7000 CPU: 1349.86, 0.162874/step Wall: 1574.33, 0.246238/step, 33.7893 hours remaining, 24.198746 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7000 59.8606 146.8431 324.1471 0.0000 -32290.4355 3194.4141 0.0000 0.0000 5627.3557 -22937.8149 303.8101 -28565.1705 -22932.1097 298.0868 298.7742 339.5951 90441.2769 -16.0877 -14.2353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 7000 WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7100 -165.42 230.605 -103.023 230.605 -152.691 -60.0748 -103.023 -60.0748 21.2287 GPRESSURE: 7100 -146.854 255.141 -215.862 245.644 -63.7655 -151.577 119.982 102.987 39.1526 PRESSAVG: 7100 -169.512 188.099 9.52543 188.099 79.8862 23.8921 9.52543 23.8921 112.866 GPRESSAVG: 7100 -170.764 198.64 7.86751 179.43 79.5305 27.7616 9.76916 21.2821 117.387 ENERGY: 7100 50.9956 164.4641 328.0109 0.0000 -31929.9893 2977.0419 0.0000 0.0000 5527.4627 -22882.0141 298.4171 -28409.4768 -22872.7516 300.6314 -98.9609 -57.1557 90717.6254 7.7467 8.7178 PRESSURE: 7200 101.045 270.628 44.9429 270.628 170.248 -23.0324 44.9429 -23.0324 -424.652 GPRESSURE: 7200 112.266 314.573 150.296 138.17 58.2476 89.8335 -47.6856 -143.373 -244.444 PRESSAVG: 7200 -33.9552 194.211 125.623 194.211 87.2725 -9.13395 125.623 -9.13395 -14.4264 GPRESSAVG: 7200 -37.4806 181.708 128.657 202.077 82.867 -20.242 117.081 -12.0657 -7.73557 ENERGY: 7200 61.8639 133.2047 324.2203 0.0000 -31939.1009 3081.8635 0.0000 0.0000 5604.1192 -22733.8293 302.5556 -28337.9485 -22720.1798 299.8682 -51.1198 -24.6434 91200.2417 12.9636 12.5503 WRITING COORDINATES TO DCD FILE AT STEP 7250 PRESSURE: 7300 -397.807 279.496 -84.4684 279.496 -58.8441 83.3344 -84.4684 83.3344 -248.563 GPRESSURE: 7300 -477.997 145.77 -80.0946 183.043 1.63146 91.005 99.1975 97.0845 -126.755 PRESSAVG: 7300 -115.329 44.7644 64.9288 44.7644 65.4178 -175.047 64.9288 -175.047 65.666 GPRESSAVG: 7300 -116.285 46.9325 56.5058 34.6088 73.8939 -177.776 68.0084 -165.816 63.3234 ENERGY: 7300 68.9579 149.0831 325.8094 0.0000 -31920.9452 3089.3040 0.0000 0.0000 5506.1734 -22781.6173 297.2677 -28287.7907 -22773.8339 300.0030 -235.0711 -201.0404 91252.3489 5.2515 6.9775 PRESSURE: 7400 -253.766 -80.9064 -125.318 -80.9064 -479.599 -106.842 -125.318 -106.842 -288.067 GPRESSURE: 7400 -236.236 -72.8149 -255.341 -169.436 -312.521 -397.73 -92.9961 -1.09018 -354.125 PRESSAVG: 7400 -9.69369 185.186 39.4849 185.186 100.087 -77.4598 39.4849 -77.4598 29.9729 GPRESSAVG: 7400 -9.74782 177.666 48.8924 192.499 100.756 -63.1388 45.8038 -78.3196 25.4851 ENERGY: 7400 59.4000 162.6295 320.2852 0.0000 -32020.3238 2998.4738 0.0000 0.0000 5619.8425 -22859.6929 303.4045 -28479.5353 -22853.2005 300.2909 -340.4773 -300.9606 91054.4164 40.1220 38.8312 PRESSURE: 7500 -304.25 -230.707 -302.522 -230.707 -57.2092 -36.7778 -302.522 -36.7778 65.7516 GPRESSURE: 7500 -311.385 -419.773 -357.355 -291.302 0.986939 186.341 -311.253 -472.092 150.361 PRESSAVG: 7500 118.316 200.048 26.2002 200.048 71.1784 -94.9598 26.2002 -94.9598 -81.7224 GPRESSAVG: 7500 124.804 207.634 18.8737 199.698 67.4405 -101.64 21.2002 -91.9541 -82.0531 ENERGY: 7500 60.0324 138.3380 317.8000 0.0000 -32166.2777 3087.4016 0.0000 0.0000 5544.8909 -23017.8148 299.3580 -28562.7057 -23006.2491 298.5112 -98.5693 -53.3455 90053.5565 35.9240 36.7306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7600 -183.852 -405.31 -260.299 -405.31 556.703 118.701 -260.299 118.701 -474.932 GPRESSURE: 7600 -41.1823 -213.801 -202.416 -503.98 510.879 168.843 -141.06 115.829 -506.237 PRESSAVG: 7600 -182.553 -73.1459 -19.5374 -73.1459 219.418 -19.9723 -19.5374 -19.9723 40.9489 GPRESSAVG: 7600 -179.176 -71.437 -27.7919 -67.2456 216.915 -21.8678 -15.4278 -25.0093 36.4624 ENERGY: 7600 55.1808 139.5284 320.1093 0.0000 -32001.1180 3051.4765 0.0000 0.0000 5527.7489 -22907.0741 298.4325 -28434.8230 -22897.9677 300.0432 -34.0269 -12.1803 90085.8996 25.9382 24.7339 PRESSURE: 7700 -128.312 0.212031 -97.6666 0.212031 -315.337 12.3709 -97.6666 12.3709 -134.005 GPRESSURE: 7700 -17.1653 -73.3093 -77.5518 -138.86 -287.364 15.9497 17.4751 110.304 -84.3008 PRESSAVG: 7700 39.7361 2.99552 -31.7174 2.99552 119.725 8.90438 -31.7174 8.90438 -113.267 GPRESSAVG: 7700 38.2668 -2.27559 -27.4131 1.13841 115.803 12.3591 -27.773 12.1459 -108.317 ENERGY: 7700 62.3263 134.4835 321.8388 0.0000 -32193.5541 3115.2778 0.0000 0.0000 5601.7182 -22957.9095 302.4260 -28559.6277 -22946.8091 299.8237 -192.5516 -129.6101 90384.5826 15.3979 15.2509 WRITING COORDINATES TO DCD FILE AT STEP 7750 PRESSURE: 7800 -354.911 249.523 -10.811 249.523 -387.356 -163.962 -10.811 -163.962 8.39315 GPRESSURE: 7800 -286.517 252.171 -123.454 159.7 -318.111 81.2195 128.934 -365.505 -28.0814 PRESSAVG: 7800 -58.4244 -145.6 -218.658 -145.6 120.221 -126.426 -218.658 -126.426 -40.0412 GPRESSAVG: 7800 -64.8297 -150.723 -216.632 -144.491 125.253 -117.714 -215.049 -132.918 -38.6551 ENERGY: 7800 77.7001 131.5091 322.2474 0.0000 -32219.3655 3099.1524 0.0000 0.0000 5577.3946 -23011.3618 301.1128 -28588.7564 -23000.0834 298.3136 -244.6248 -210.9033 90539.1329 7.2519 7.2562 PRESSURE: 7900 211.886 10.5766 -67.9631 10.5766 -52.5634 134.401 -67.9631 134.401 -217.729 GPRESSURE: 7900 285.523 -103.669 -3.88741 -321.787 -54.4288 11.3912 -142.804 152.737 -156.488 PRESSAVG: 7900 241.413 -75.6359 92.5811 -75.6359 -137.557 -147.72 92.5811 -147.72 -57.4638 GPRESSAVG: 7900 243.675 -80.9841 90.7654 -73.2788 -133.319 -151.766 86.7037 -144.695 -64.0011 ENERGY: 7900 53.2074 144.8356 325.7056 0.0000 -32126.0230 3101.7773 0.0000 0.0000 5537.2014 -22963.2957 298.9429 -28500.4971 -22947.8489 298.0326 -19.4687 24.8687 90790.5183 15.4644 15.4517 PRESSURE: 8000 -153.357 24.2728 277.79 24.2728 -155.668 -17.5668 277.79 -17.5668 674.924 GPRESSURE: 8000 -167.374 40.812 179.255 -16.2096 -65.8836 -139.424 181.004 -133.276 696.912 PRESSAVG: 8000 -155.504 -26.9222 74.6685 -26.9222 -74.6696 33.994 74.6685 33.994 78.4743 GPRESSAVG: 8000 -157.945 -14.94 73.7838 -33.8394 -73.1392 38.581 77.9053 27.1582 82.7434 TIMING: 8000 CPU: 1536.94, 0.187076/step Wall: 1844.99, 0.270664/step, 37.066 hours remaining, 24.202286 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000 61.7854 161.6006 317.0780 0.0000 -32169.7618 3172.9198 0.0000 0.0000 5639.4207 -22816.9574 304.4615 -28456.3782 -22811.7668 300.9887 121.9664 154.5513 91084.5545 -50.5665 -49.4468 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 DCD FILE AT STEP 8000 WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8100 242.513 -132.806 -61.4939 -132.806 638.216 -105.402 -61.4939 -105.402 322.202 GPRESSURE: 8100 140.934 -91.6668 -75.2789 -65.6199 740.549 144.374 32.4817 -261.278 445.756 PRESSAVG: 8100 25.3473 -103.426 179.498 -103.426 -14.325 -15.3235 179.498 -15.3235 -25.2989 GPRESSAVG: 8100 25.9964 -114.582 187.123 -96.0644 -13.8923 -21.64 182.933 -2.67647 -30.1348 ENERGY: 8100 62.2833 130.3220 313.9469 0.0000 -32221.5510 3252.3297 0.0000 0.0000 5627.2978 -22835.3714 303.8070 -28462.6691 -22828.3899 300.7423 400.9774 442.4132 90931.5658 -4.7588 -6.0102 LDB: ============= START OF LOAD BALANCING ============== 1882.4 LDB: ============== END OF LOAD BALANCING =============== 1882.4 LDB: ============= START OF LOAD BALANCING ============== 1895.35 LDB: TIME 1895.35 LOAD: AVG 11.3668 MAX 13.6201 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 3.42436 LDB: TIME 1895.35 LOAD: AVG 11.3668 MAX 11.9255 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 3.42436 LDB: ============== END OF LOAD BALANCING =============== 1895.35 PRESSURE: 8200 -5.66929 161.77 -198.587 161.77 90.9749 -289.173 -198.587 -289.173 -4.58409 GPRESSURE: 8200 22.6596 26.6632 -295.597 237.146 30.2716 -356.382 -142.884 -196.745 130.091 PRESSAVG: 8200 19.7953 -50.9877 19.8075 -50.9877 86.1911 -79.6918 19.8075 -79.6918 -80.1556 GPRESSAVG: 8200 22.9833 -43.1192 18.4258 -61.738 83.0829 -87.2232 12.4552 -91.1519 -75.6399 ENERGY: 8200 63.4642 138.8104 326.5694 0.0000 -32046.0893 3178.1913 0.0000 0.0000 5582.0147 -22757.0393 301.3623 -28339.0540 -22745.7992 301.8595 26.9072 61.0074 91303.2780 8.6103 10.1421 WRITING COORDINATES TO DCD FILE AT STEP 8250 PRESSURE: 8300 -42.2611 -327.301 60.0544 -327.301 -284.981 13.7199 60.0544 13.7199 -496.4 GPRESSURE: 8300 35.7178 -376.694 227.502 -319.875 -327.497 85.5951 -86.1081 -121.209 -433.507 PRESSAVG: 8300 79.4076 56.3202 -10.435 56.3202 -72.5407 -86.1453 -10.435 -86.1453 42.0244 GPRESSAVG: 8300 83.837 52.4379 -13.9885 57.6835 -75.5312 -78.8412 -9.70946 -83.4371 41.4947 ENERGY: 8300 61.2371 134.3101 324.4704 0.0000 -31860.1419 3044.8396 0.0000 0.0000 5565.2299 -22730.0547 300.4561 -28295.2846 -22718.1265 300.0592 -274.5473 -241.7619 91818.9505 16.2971 16.6002 PRESSURE: 8400 -9.68224 31.2691 183.117 31.2691 453.814 -171.416 183.117 -171.416 -236.772 GPRESSURE: 8400 46.9652 -44.0845 341.297 54.7897 458.588 -110.829 37.8571 -355.72 -184.337 PRESSAVG: 8400 -19.6943 -100.865 -6.97622 -100.865 50.9123 -23.7976 -6.97622 -23.7976 -110.146 GPRESSAVG: 8400 -28.7544 -111.121 1.35731 -95.0697 58.6104 -36.6099 -8.72299 -11.8777 -110.537 ENERGY: 8400 55.0353 156.0042 327.6109 0.0000 -32049.1493 3182.7120 0.0000 0.0000 5559.6937 -22768.0932 300.1572 -28327.7868 -22754.0810 301.8361 69.1199 107.0722 91636.7830 -26.3093 -26.8938 PRESSURE: 8500 -5.97457 -173.085 -372.115 -173.085 -437.405 -27.5623 -372.115 -27.5623 267.817 GPRESSURE: 8500 -6.38191 -209.324 -376.286 -349.66 -428.538 72.7897 -479.126 -151.053 358.361 PRESSAVG: 8500 -221.52 -152.116 -59.0204 -152.116 57.904 -12.8668 -59.0204 -12.8668 197.502 GPRESSAVG: 8500 -217.061 -152.16 -66.0939 -147.365 55.7829 9.47639 -54.9304 -24.0612 201.966 ENERGY: 8500 62.5307 138.2119 323.5263 0.0000 -32087.3067 3157.4587 0.0000 0.0000 5518.9364 -22886.6427 297.9568 -28405.5791 -22873.1224 300.4158 -58.5208 -25.5197 91226.8231 11.2955 13.5626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8600 209.305 271.647 124.389 271.647 559.416 301.193 124.389 301.193 78.3687 GPRESSURE: 8600 145.519 294.149 313.787 161.659 595.43 430.647 95.1833 158.845 169.543 PRESSAVG: 8600 -166.394 17.0315 -2.11242 17.0315 106.88 -20.1428 -2.11242 -20.1428 36.496 GPRESSAVG: 8600 -166.509 17.0393 -3.38328 11.4575 107.091 -27.2208 -1.32744 -21.2147 41.0273 ENERGY: 8600 55.7434 136.7253 331.5783 0.0000 -32115.5552 3204.0255 0.0000 0.0000 5505.0848 -22882.3978 297.2090 -28387.4827 -22865.0570 299.8655 282.3633 303.4972 90773.9447 -7.6725 -6.1304 PRESSURE: 8700 446.588 390.956 -149.352 390.956 -315.83 -29.8034 -149.352 -29.8034 -147.173 GPRESSURE: 8700 391.594 372.408 95.2762 273.634 -226.885 142.335 -152.003 -66.1095 -92.5186 PRESSAVG: 8700 -206.011 96.9088 -56.3923 96.9088 145.781 170.596 -56.3923 170.596 -32.5742 GPRESSAVG: 8700 -200.006 108.7 -44.9271 87.7153 147.764 160.346 -61.939 172.714 -38.0916 ENERGY: 8700 64.5861 140.8667 324.3496 0.0000 -32197.0203 3152.1686 0.0000 0.0000 5639.2189 -22875.8303 304.4506 -28515.0492 -22862.7389 298.6517 -5.4716 24.0636 90649.6835 -30.9347 -30.1114 WRITING COORDINATES TO DCD FILE AT STEP 8750 PRESSURE: 8800 -51.3441 -247.673 -83.655 -247.673 209.588 49.4271 -83.655 49.4271 223.974 GPRESSURE: 8800 -105.071 -108.069 -183.554 -283.921 373.159 112.481 -66.5901 2.57572 252.247 PRESSAVG: 8800 97.236 98.9457 -117.419 98.9457 -15.0068 95.7024 -117.419 95.7024 -81.3213 GPRESSAVG: 8800 94.287 93.3513 -132.173 108.782 -13.1953 95.6778 -112.836 95.5577 -80.4751 ENERGY: 8800 55.7832 135.7487 320.2498 0.0000 -32141.2868 3163.3474 0.0000 0.0000 5573.1697 -22892.9880 300.8847 -28466.1577 -22878.5014 300.1578 127.4061 173.4451 90868.5556 0.3026 0.2055 PRESSURE: 8900 -232.237 -161.998 -349.953 -161.998 416.754 145.495 -349.953 145.495 620.079 GPRESSURE: 8900 -143.225 27.2291 -83.5968 -494.666 428.385 106.43 -487.06 338.383 648.875 PRESSAVG: 8900 -21.9915 -122.466 -166.282 -122.466 47.811 94.4392 -166.282 94.4392 79.3406 GPRESSAVG: 8900 -19.1568 -120.553 -160.132 -123.264 40.2101 99.2544 -157.148 92.7393 81.0306 ENERGY: 8900 48.0783 144.1018 324.8492 0.0000 -32288.3387 3243.0314 0.0000 0.0000 5523.4467 -23004.8313 298.2003 -28528.2780 -22993.5301 297.4144 268.1984 311.3453 90830.4908 35.0534 34.0280 PRESSURE: 9000 106.84 136.225 128.401 136.225 241.817 364.873 128.401 364.873 106.434 GPRESSURE: 9000 260.24 295.017 138.216 72.2442 294.775 376.812 180.653 333.226 33.5407 PRESSAVG: 9000 -216.963 -25.4194 12.1725 -25.4194 266.119 311.836 12.1725 311.836 -82.0069 GPRESSAVG: 9000 -220.792 -26.8482 1.91765 -24.4715 267.643 316.381 13.256 307.622 -76.6582 TIMING: 9000 CPU: 1750.85, 0.213913/step Wall: 2128.13, 0.283134/step, 38.695 hours remaining, 25.259323 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9000 54.6387 126.2172 322.0575 0.0000 -32252.5486 3245.7208 0.0000 0.0000 5550.9209 -22952.9936 299.6836 -28503.9144 -22940.8928 297.7764 151.6970 196.1852 91104.1405 -10.9501 -9.9356 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 DCD FILE AT STEP 9000 WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9100 -116.486 100.983 125.388 100.983 -182.03 161.565 125.388 161.565 -556.471 GPRESSURE: 9100 -123.464 113.95 99.178 96.2245 -147.939 168.989 -95.1053 152.979 -507.162 PRESSAVG: 9100 -81.2733 200.526 -155.301 200.526 194.558 49.6062 -155.301 49.6062 -69.0841 GPRESSAVG: 9100 -82.9428 204.614 -150.009 197.855 198.038 47.3099 -165.285 56.4643 -70.4483 ENERGY: 9100 49.1873 143.1695 320.5081 0.0000 -32053.8980 3063.2346 0.0000 0.0000 5527.9573 -22949.8411 298.4438 -28477.7984 -22931.7221 299.2548 -284.9953 -259.5215 91677.8345 14.7335 14.8824 PRESSURE: 9200 -432.881 64.5536 -65.9141 64.5536 292.51 494.709 -65.9141 494.709 33.3134 GPRESSURE: 9200 -492.876 50.9947 86.6927 -6.75078 291.254 426.021 47.8584 570.985 193.689 PRESSAVG: 9200 147.787 80.3267 -58.6633 80.3267 -13.083 60.4506 -58.6633 60.4506 -26.2743 GPRESSAVG: 9200 149.335 77.6092 -62.7173 83.1864 -16.6244 47.9816 -54.0251 65.0436 -26.6915 ENERGY: 9200 58.0932 144.6916 323.1917 0.0000 -32021.4716 3069.3674 0.0000 0.0000 5557.9802 -22868.1475 300.0647 -28426.1277 -22858.3148 300.4342 -35.6858 -2.6446 91170.3776 36.1432 35.3396 WRITING COORDINATES TO DCD FILE AT STEP 9250 PRESSURE: 9300 -375.885 54.393 127.076 54.393 -782.815 -60.578 127.076 -60.578 -524.739 GPRESSURE: 9300 -334.752 110.297 100.943 3.80649 -674.847 -209.847 98.8151 -112.828 -560.681 PRESSAVG: 9300 -145.981 96.5954 -16.8768 96.5954 102.201 34.2072 -16.8768 34.2072 7.61741 GPRESSAVG: 9300 -145.049 89.404 -11.358 97.907 102.723 46.9794 -15.4398 23.8246 5.50928 ENERGY: 9300 66.9867 133.1575 324.0395 0.0000 -31811.6577 2982.6147 0.0000 0.0000 5483.5029 -22821.3564 296.0438 -28304.8593 -22806.5751 299.4800 -561.1464 -523.4267 91545.3959 -12.0543 -12.2720 PRESSURE: 9400 -127.124 154.123 93.7069 154.123 47.7488 156.701 93.7069 156.701 -130.653 GPRESSURE: 9400 -167.736 36.9343 155.2 338.669 175.997 307.442 7.77239 100.593 -131.805 PRESSAVG: 9400 -31.1126 12.6429 -56.8112 12.6429 17.643 35.3091 -56.8112 35.3091 -58.7015 GPRESSAVG: 9400 -28.8762 11.9677 -48.4651 13.2047 22.6528 39.6622 -66.5037 43.2038 -65.3552 ENERGY: 9400 58.9779 141.8053 326.8892 0.0000 -32010.5314 3089.2604 0.0000 0.0000 5558.7801 -22834.8186 300.1079 -28393.5987 -22822.1955 298.1856 -70.0096 -41.1812 91030.2069 -24.0571 -23.8595 PRESSURE: 9500 -312.985 -86.5172 473.559 -86.5172 -390.437 473.291 473.559 473.291 390.658 GPRESSURE: 9500 -218.511 -97.6075 519.114 -86.5545 -332.854 507.761 453.123 568.125 347.189 PRESSAVG: 9500 -33.3534 -8.78169 137.01 -8.78169 -154.637 134.86 137.01 134.86 264.815 GPRESSAVG: 9500 -33.0963 -0.961111 128.529 -14.2373 -158.184 126.833 143.446 128.803 269.696 ENERGY: 9500 56.7342 137.1592 328.3186 0.0000 -32043.5680 3116.7848 0.0000 0.0000 5554.0333 -22850.5379 299.8516 -28404.5711 -22839.6357 300.2755 -104.2547 -68.0588 91231.4670 25.6082 26.1384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 WRITING COORDINATES TO DCD FILE AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9600 425.606 -154.75 -78.4367 -154.75 -5.39392 27.9528 -78.4367 27.9528 183.611 GPRESSURE: 9600 545.003 -129.943 -18.5574 -216.141 79.9363 -206.318 -185.818 65.3326 120.515 PRESSAVG: 9600 13.3163 69.7919 108.254 69.7919 -55.1935 76.2362 108.254 76.2362 119.439 GPRESSAVG: 9600 11.3638 69.6032 117.06 67.6337 -55.2295 71.6745 98.4868 82.7122 119.542 ENERGY: 9600 58.7320 141.2944 320.7032 0.0000 -32139.8058 3216.1756 0.0000 0.0000 5517.3474 -22885.5533 297.8710 -28402.9007 -22872.2876 301.4994 201.2744 248.4847 91245.1775 25.8541 25.2254 PRESSURE: 9700 -122.728 -196.627 166.581 -196.627 -305.552 -28.2543 166.581 -28.2543 -242.587 GPRESSURE: 9700 -164.172 -111.534 159.948 -293.931 -145.895 -189.911 162.206 88.2707 -253.747 PRESSAVG: 9700 158.44 60.6854 56.8222 60.6854 -23.9205 -144.37 56.8222 -144.37 -88.0497 GPRESSAVG: 9700 158.167 62.6747 50.5161 62.5153 -26.1543 -139.033 65.1093 -148.175 -87.0418 ENERGY: 9700 63.9711 148.4752 321.2896 0.0000 -31984.0757 3064.8252 0.0000 0.0000 5662.1922 -22723.3224 305.6909 -28385.5146 -22714.5444 301.5480 -223.6225 -187.9380 91167.2954 15.4901 14.9902 WRITING COORDINATES TO DCD FILE AT STEP 9750 PRESSURE: 9800 463.419 -185.08 -31.5425 -185.08 -126.554 -283.918 -31.5425 -283.918 -634.529 GPRESSURE: 9800 549.069 -159.782 -43.9903 -20.9527 -32.3371 -402.96 -7.50293 -346.038 -747.376 PRESSAVG: 9800 -97.2346 -62.7179 -66.1945 -62.7179 96.1864 -130.479 -66.1945 -130.479 -34.8049 GPRESSAVG: 9800 -96.7652 -72.4493 -70.3836 -64.9057 94.6297 -134.626 -64.9843 -126.894 -36.0967 ENERGY: 9800 65.2758 123.1515 322.8463 0.0000 -32091.2535 3186.6940 0.0000 0.0000 5514.3072 -22878.9787 297.7069 -28393.2859 -22861.6815 301.4622 -99.2215 -76.8813 91520.2156 -11.9510 -12.7441 PRESSURE: 9900 266.76 -135.048 -316.007 -135.048 99.2287 -155.339 -316.007 -155.339 -318.355 GPRESSURE: 9900 206.394 -72.1473 -349.001 -94.6149 168.84 -134.12 -274.512 -137.455 -162.708 PRESSAVG: 9900 -105.411 -108.115 -75.8983 -108.115 204.353 -94.4961 -75.8983 -94.4961 -79.9939 GPRESSAVG: 9900 -108.676 -106.169 -70.7888 -103.897 206.134 -92.029 -76.5856 -94.5245 -81.7443 ENERGY: 9900 56.2164 135.1466 321.5950 0.0000 -32048.3600 3149.0939 0.0000 0.0000 5441.0236 -22945.2845 293.7504 -28386.3081 -22926.8610 297.4770 15.8781 70.8420 91182.8051 6.3161 5.2379 PRESSURE: 10000 -395.799 -119.167 475.837 -119.167 -499.033 156.679 475.837 156.679 161.734 GPRESSURE: 10000 -319.694 -408.46 406.673 -39.3097 -555.628 267.548 385.532 -208.972 264.744 PRESSAVG: 10000 30.2323 -77.969 -152.728 -77.969 32.9276 -51.9364 -152.728 -51.9364 -7.86116 GPRESSAVG: 10000 34.2209 -66.845 -147.667 -87.5764 33.2278 -41.9036 -155.014 -60.7569 -6.9568 TIMING: 10000 CPU: 1968.64, 0.21779/step Wall: 2397.84, 0.26971/step, 36.7854 hours remaining, 25.462418 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 73.0402 142.6354 323.0000 0.0000 -32128.1290 3131.3889 0.0000 0.0000 5499.1345 -22958.9299 296.8877 -28458.0644 -22945.1389 299.4648 -244.3659 -203.5259 91451.4602 18.4329 20.1639 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 DCD FILE AT STEP 10000 WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10100 -300.782 -98.8821 -164.186 -98.8821 -123.101 -149.974 -164.186 -149.974 356.327 GPRESSURE: 10100 -326.599 -149.755 -266.593 57.75 -38.6436 -24.7639 -215.848 -245.584 413.26 PRESSAVG: 10100 -163.589 -67.0473 -112.094 -67.0473 -26.328 -25.5377 -112.094 -25.5377 187.864 GPRESSAVG: 10100 -166.711 -72.1908 -123.005 -57.8684 -25.6461 -35.4853 -109.699 -25.5943 189.565 ENERGY: 10100 63.8379 127.5889 320.7959 0.0000 -32191.0581 3175.8620 0.0000 0.0000 5489.2921 -23013.6813 296.3563 -28502.9734 -22998.4831 299.9387 -22.5187 16.0056 91421.6630 -0.6842 -0.9307 LDB: ============= START OF LOAD BALANCING ============== 2435.1 LDB: ============== END OF LOAD BALANCING =============== 2435.1 LDB: ============= START OF LOAD BALANCING ============== 2455.57 LDB: TIME 2455.57 LOAD: AVG 14.8125 MAX 21.6721 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 6.18756 LDB: TIME 2455.57 LOAD: AVG 14.8125 MAX 15.4613 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 6.18756 LDB: ============== END OF LOAD BALANCING =============== 2455.58 PRESSURE: 10200 259.685 262.423 -71.9187 262.423 405.951 134.219 -71.9187 134.219 -195.791 GPRESSURE: 10200 205.838 394.421 -277.412 110.252 545.011 -37.5784 -175.823 239.135 -188.474 PRESSAVG: 10200 -70.6274 42.849 -10.9381 42.849 -10.2571 17.4047 -10.9381 17.4047 30.7632 GPRESSAVG: 10200 -73.5336 48.1913 -4.61449 33.6617 -9.49797 27.5006 -13.0996 25.0055 31.3839 ENERGY: 10200 67.5804 131.2734 322.8497 0.0000 -32404.3196 3279.3048 0.0000 0.0000 5611.1056 -22992.2058 302.9328 -28603.3113 -22978.0263 299.0848 156.6149 187.4585 91292.5236 -16.7071 -17.2159 WRITING COORDINATES TO DCD FILE AT STEP 10250 PRESSURE: 10300 -59.5041 -237.717 145.256 -237.717 -119.332 56.6453 145.256 56.6453 -339.712 GPRESSURE: 10300 16.0901 -225.751 187.429 -388.821 -2.47084 77.114 256.153 255.045 -462.745 PRESSAVG: 10300 95.4369 -51.3657 16.2933 -51.3657 0.960058 60.8734 16.2933 60.8734 -28.7403 GPRESSAVG: 10300 93.4666 -57.366 13.7473 -50.163 3.17014 56.4731 18.4163 57.8322 -30.6576 ENERGY: 10300 49.2420 143.9492 321.9071 0.0000 -32158.9895 3140.7745 0.0000 0.0000 5496.4373 -23006.6794 296.7421 -28503.1167 -22994.8922 300.1367 -172.8495 -149.7085 91693.3040 22.5522 21.9930 PRESSURE: 10400 282.168 221.284 -150.901 221.284 -4.43549 -67.3414 -150.901 -67.3414 -117.494 GPRESSURE: 10400 263.626 113.652 -338.259 83.1039 145.25 -29.1546 -72.4306 -55.6604 -82.7349 PRESSAVG: 10400 42.6102 -13.3304 38.625 -13.3304 15.6934 63.8506 38.625 63.8506 -146.082 GPRESSAVG: 10400 46.8351 -15.7293 42.6837 -8.02317 10.6866 54.0684 27.964 57.6994 -142.075 ENERGY: 10400 58.7065 130.5998 315.8643 0.0000 -32166.9374 3162.7459 0.0000 0.0000 5476.5656 -23022.4553 295.6693 -28499.0209 -23007.9442 297.9325 53.4128 108.7137 91027.9060 -29.2595 -28.1846 PRESSURE: 10500 103.597 86.3978 126.493 86.3978 -144.119 -277.162 126.493 -277.162 -226.892 GPRESSURE: 10500 161.468 -158.083 211.163 211.729 -113.277 -181.424 -95.0007 -559.376 -256.086 PRESSAVG: 10500 31.4692 69.8768 -160.757 69.8768 37.5545 109.527 -160.757 109.527 18.0307 GPRESSAVG: 10500 39.0542 71.5469 -161.983 61.4687 35.9661 124.934 -152.901 108.969 11.8935 ENERGY: 10500 63.0440 133.0539 314.4198 0.0000 -32172.1876 3159.8362 0.0000 0.0000 5471.8044 -23030.0294 295.4122 -28501.8338 -23011.2526 295.6957 -89.1378 -69.2982 91183.9021 29.0181 28.9713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10600 305.926 199.182 -121.2 199.182 174.923 -423.397 -121.2 -423.397 367.803 GPRESSURE: 10600 444.394 212.202 -166.826 209.649 112.999 -378.586 -99.607 -422.212 386.23 PRESSAVG: 10600 -88.7152 9.15118 -113.826 9.15118 65.6653 -125.921 -113.826 -125.921 40.4539 GPRESSAVG: 10600 -95.6062 4.93864 -109.044 5.08103 65.9841 -131.689 -112.178 -119.591 46.5363 ENERGY: 10600 63.0490 139.1389 317.5101 0.0000 -32135.4339 3236.8980 0.0000 0.0000 5402.8190 -22976.0190 291.6878 -28378.8379 -22960.4072 295.1806 282.8841 314.5413 91450.0913 5.8013 5.6381 PRESSURE: 10700 -56.0131 46.4891 -255.344 46.4891 320.148 82.7011 -255.344 82.7011 527.324 GPRESSURE: 10700 84.9117 185.908 -125.333 -90.317 181.656 148.534 -431.095 7.04559 610.48 PRESSAVG: 10700 -47.7538 -12.8509 -159.982 -12.8509 -131.465 -12.8146 -159.982 -12.8146 234.545 GPRESSAVG: 10700 -46.6361 -15.7443 -167.269 -2.08223 -131.548 -6.87886 -158.037 -9.2844 233.386 ENERGY: 10700 58.8497 136.6582 321.7496 0.0000 -32192.1984 3180.6528 0.0000 0.0000 5579.2226 -22915.0656 301.2115 -28494.2882 -22900.6793 298.0489 263.8196 292.3492 90602.6814 18.4422 18.4007 WRITING COORDINATES TO DCD FILE AT STEP 10750 PRESSURE: 10800 -613.792 -367.501 -423.536 -367.501 108.524 414.807 -423.536 414.807 239.671 GPRESSURE: 10800 -544.962 -329.764 -340.423 -367.05 239.13 359.75 -307.97 390.261 139.634 PRESSAVG: 10800 -124.551 -209.002 -96.0565 -209.002 8.052 155.183 -96.0565 155.183 170.514 GPRESSAVG: 10800 -124.407 -202.879 -101.663 -222.829 7.22802 151.114 -99.7223 143.069 167.83 ENERGY: 10800 59.6248 148.1525 314.7700 0.0000 -32104.8485 3063.7134 0.0000 0.0000 5564.5877 -22954.0001 300.4214 -28518.5878 -22944.8346 301.7911 -88.5325 -55.3993 90808.3508 18.0048 16.8837 PRESSURE: 10900 -489.89 73.1371 -206.08 73.1371 -257.28 -345.167 -206.08 -345.167 -53.8559 GPRESSURE: 10900 -475.393 33.3281 -78.956 114.063 -223.268 -247.184 -214.751 -244.854 -41.8711 PRESSAVG: 10900 166.384 -171.547 -24.4516 -171.547 -25.9353 144.054 -24.4516 144.054 -92.9454 GPRESSAVG: 10900 164.668 -168.093 -20.2452 -168.135 -24.224 137.169 -23.6921 151.758 -92.075 ENERGY: 10900 62.3573 154.2182 318.6417 0.0000 -32131.3076 3087.5844 0.0000 0.0000 5566.8946 -22941.6114 300.5459 -28508.5060 -22924.6752 300.5207 -267.0088 -246.8440 90885.9800 15.8344 16.1229 PRESSURE: 11000 -49.5163 44.5984 -108.089 44.5984 -216.822 342.338 -108.089 342.338 181.915 GPRESSURE: 11000 -101.368 34.9064 -16.7153 13.6426 -85.5862 709.561 -168.398 182.778 196.318 PRESSAVG: 11000 81.2911 -72.4949 33.0596 -72.4949 -32.8072 -25.4903 33.0596 -25.4903 -33.9448 GPRESSAVG: 11000 79.759 -84.64 43.2871 -57.1857 -33.4686 -8.793 31.4847 -31.3322 -35.2905 TIMING: 11000 CPU: 2107.08, 0.138433/step Wall: 2646.88, 0.24904/step, 33.897 hours remaining, 18.585312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11000 47.7520 132.3373 313.5061 0.0000 -31949.3352 3025.0440 0.0000 0.0000 5510.9559 -22919.7399 297.5259 -28430.6958 -22903.6219 298.9662 -28.1409 3.1212 91155.9597 4.8464 3.6666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 11000 WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11100 0.044725 32.0758 -27.5582 32.0758 -348.526 -409.515 -27.5582 -409.515 -230.41 GPRESSURE: 11100 146.138 117.185 -91.0747 73.7861 -366.728 -492.156 -105.22 -317.465 -236.381 PRESSAVG: 11100 -19.0367 14.515 -83.5867 14.515 -69.0674 -181.152 -83.5867 -181.152 86.5471 GPRESSAVG: 11100 -14.6457 25.8368 -87.6367 9.29545 -78.5752 -192.481 -87.3559 -169.409 94.3767 ENERGY: 11100 67.0276 132.0193 316.7439 0.0000 -32158.3288 3132.7339 0.0000 0.0000 5540.0641 -22969.7400 299.0974 -28509.8041 -22953.6602 298.6163 -192.9639 -152.3238 91012.2186 -0.5190 0.3853 PRESSURE: 11200 501.289 181.613 89.3172 181.613 120.847 -471.102 89.3172 -471.102 113.463 GPRESSURE: 11200 511.185 132.125 -64.444 -8.05165 112.805 -335.529 103.551 -498.102 202.218 PRESSAVG: 11200 169.698 113.306 6.04046 113.306 7.25762 -32.363 6.04046 -32.363 -147.987 GPRESSAVG: 11200 165.757 110.872 -1.95849 102.653 12.5444 -25.6623 9.80385 -42.2321 -147.214 ENERGY: 11200 55.3011 133.8919 316.2669 0.0000 -32273.7489 3194.3675 0.0000 0.0000 5597.4649 -22976.4566 302.1964 -28573.9216 -22962.9489 297.7005 245.1997 275.4028 90497.5083 9.6561 10.3626 WRITING COORDINATES TO DCD FILE AT STEP 11250 PRESSURE: 11300 132.462 90.3824 354.014 90.3824 158.955 19.489 354.014 19.489 464.191 GPRESSURE: 11300 286.987 21.4903 468.61 91.5875 161.521 327.552 112.865 -33.9208 445.753 PRESSAVG: 11300 -53.2791 91.2199 90.8907 91.2199 227.176 -108.861 90.8907 -108.861 -56.1301 GPRESSAVG: 11300 -53.952 94.7867 98.1942 92.0828 230.559 -114.85 88.9021 -120.646 -59.2108 ENERGY: 11300 56.3510 144.9746 318.8755 0.0000 -32166.0061 3185.5743 0.0000 0.0000 5606.3530 -22853.8777 302.6762 -28460.2307 -22842.0376 300.2868 251.8695 298.0871 90809.0104 39.2558 39.1322 PRESSURE: 11400 -191.746 -86.7673 115.806 -86.7673 -3.82073 -106.321 115.806 -106.321 957.575 GPRESSURE: 11400 -19.4367 -94.2323 65.0713 -59.0047 -79.186 -283.667 121.049 -6.00391 911.617 PRESSAVG: 11400 -165.498 61.9608 -87.0161 61.9608 -110.661 37.9628 -87.0161 37.9628 318.298 GPRESSAVG: 11400 -168.619 61.3758 -80.3715 67.621 -107.725 45.6737 -92.6571 47.9781 316.83 ENERGY: 11400 59.0375 134.7610 318.7914 0.0000 -32168.9156 3216.6014 0.0000 0.0000 5562.3934 -22877.3310 300.3029 -28439.7244 -22867.8466 300.4065 254.0027 270.9980 91008.7382 14.0463 13.4954 PRESSURE: 11500 -32.6823 184.685 520.581 184.685 -169.901 -348.806 520.581 -348.806 -207.522 GPRESSURE: 11500 -109.197 42.1634 595.846 258.41 -72.6343 -362.43 265.328 -281.594 -142.863 PRESSAVG: 11500 -81.2777 85.1757 152.806 85.1757 137.413 16.5685 152.806 16.5685 75.7212 GPRESSAVG: 11500 -79.8093 76.3124 142.27 96.3691 128.759 7.18613 157.51 23.1026 81.5846 ENERGY: 11500 64.4564 138.4481 323.5165 0.0000 -32315.3782 3160.4111 0.0000 0.0000 5600.0363 -23028.5097 302.3352 -28628.5460 -23014.1000 298.9692 -136.7017 -108.2314 91192.2338 43.9520 43.5115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11600 -99.9143 504.508 -311.768 504.508 -84.5052 -25.6903 -311.768 -25.6903 -226.628 GPRESSURE: 11600 -77.7852 468.725 -212.096 500.717 -31.3972 -104.414 -375.493 67.509 -211.92 PRESSAVG: 11600 -128.686 154.549 -41.8206 154.549 25.0918 -217.979 -41.8206 -217.979 120.873 GPRESSAVG: 11600 -132.698 159.606 -37.0873 152.283 34.9618 -214.118 -44.0793 -222.365 119.25 ENERGY: 11600 55.1960 151.2358 330.1263 0.0000 -32124.8175 3090.1584 0.0000 0.0000 5497.3443 -23000.7566 296.7911 -28498.1009 -22991.1622 296.4662 -137.0157 -107.0342 91005.8734 5.7599 7.1710 PRESSURE: 11700 -285.59 -80.8424 336.409 -80.8424 -317.401 -366.024 336.409 -366.024 188.656 GPRESSURE: 11700 -254.008 126.311 401.205 -284.533 -202.301 -501.837 194.874 -355.513 133.648 PRESSAVG: 11700 8.28794 94.103 -145.753 94.103 78.7254 -5.27853 -145.753 -5.27853 12.9717 GPRESSAVG: 11700 11.1531 96.2447 -147.942 88.2031 76.3134 -0.582626 -141.116 -7.19981 13.2881 ENERGY: 11700 55.0852 142.6300 324.8826 0.0000 -32039.4978 3069.1539 0.0000 0.0000 5461.8940 -22985.8521 294.8772 -28447.7461 -22973.0986 295.2110 -138.1116 -107.5537 91097.8286 33.3283 33.5849 WRITING COORDINATES TO DCD FILE AT STEP 11750 PRESSURE: 11800 285.755 -291.501 216.232 -291.501 334.533 354.483 216.232 354.483 100.385 GPRESSURE: 11800 450.913 -160.427 225.543 -356.235 263.559 454.459 165.682 282.176 95.5311 PRESSAVG: 11800 -141.69 -39.0006 131.831 -39.0006 22.2974 -92.6983 131.831 -92.6983 29.4466 GPRESSAVG: 11800 -139.813 -33.2538 136.228 -43.1707 18.9486 -95.7556 129.62 -90.8847 32.4526 ENERGY: 11800 48.7067 119.2374 325.6360 0.0000 -32152.8901 3196.5034 0.0000 0.0000 5501.1203 -22961.6862 296.9949 -28462.8065 -22944.7356 297.1358 240.2243 270.0011 90902.3812 -29.9820 -29.4704 PRESSURE: 11900 -111.255 42.7639 34.4307 42.7639 303.125 179.259 34.4307 179.259 183.417 GPRESSURE: 11900 -114.906 77.9892 69.6956 157.839 412.115 95.7738 211.542 286.23 200.518 PRESSAVG: 11900 -36.8004 58.1711 -2.54593 58.1711 55.2296 171.54 -2.54593 171.54 57.4946 GPRESSAVG: 11900 -34.819 58.1635 -4.25297 71.0623 59.6926 169.472 -1.00264 174.908 50.2732 ENERGY: 11900 48.5513 132.8957 332.2744 0.0000 -32076.7096 3168.8662 0.0000 0.0000 5465.7316 -22928.3903 295.0844 -28394.1219 -22914.9764 297.8713 125.0956 165.9087 91518.2706 25.3079 25.0489 PRESSURE: 12000 -18.2348 -80.6979 -23.362 -80.6979 -208.291 13.151 -23.362 13.151 215.562 GPRESSURE: 12000 -31.1507 -156.012 -72.6136 -17.3885 -177.261 -75.7169 -113.651 -36.6612 285.002 PRESSAVG: 12000 142.898 -170.542 -51.9723 -170.542 -37.0981 43.8666 -51.9723 43.8666 -140.627 GPRESSAVG: 12000 144.7 -171.404 -55.4909 -179.039 -41.3429 45.511 -47.5028 42.4858 -142.144 TIMING: 12000 CPU: 2202.15, 0.0950739/step Wall: 2936.42, 0.289541/step, 39.3293 hours remaining, 18.584244 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 61.0020 151.4296 323.4302 0.0000 -32071.6365 3140.9217 0.0000 0.0000 5508.7762 -22886.0767 297.4082 -28394.8529 -22875.4480 298.5916 -3.6546 25.5302 90975.0162 -11.6088 -12.9289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 12000 WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12100 585.472 -268.569 175.047 -268.569 148.547 242.655 175.047 242.655 152.231 GPRESSURE: 12100 674.899 -248.239 56.2666 -235.777 122.937 196.988 152.343 165.418 198.213 PRESSAVG: 12100 -97.1671 39.6847 -20.8572 39.6847 169.505 6.32172 -20.8572 6.32172 -42.9367 GPRESSAVG: 12100 -95.0931 46.2937 -19.1604 31.7231 168.314 7.11025 -31.507 15.7404 -43.1157 ENERGY: 12100 63.6592 140.3186 318.9811 0.0000 -32275.9402 3280.1211 0.0000 0.0000 5521.3887 -22951.4715 298.0892 -28472.8602 -22933.4245 298.5621 295.4165 332.0161 91017.9495 9.8005 10.0351 LDB: ============= START OF LOAD BALANCING ============== 2977.9 LDB: ============== END OF LOAD BALANCING =============== 2977.9 LDB: ============= START OF LOAD BALANCING ============== 2993.68 LDB: TIME 2993.68 LOAD: AVG 10.351 MAX 16.6016 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 3.61961 LDB: TIME 2993.68 LOAD: AVG 10.351 MAX 10.8661 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 3.61961 LDB: ============== END OF LOAD BALANCING =============== 2993.69 PRESSURE: 12200 46.8742 224.857 -122.031 224.857 50.1479 -289.035 -122.031 -289.035 -79.7058 GPRESSURE: 12200 14.265 87.057 -132.965 342.512 21.0097 -281.131 -146.727 -242.53 50.9156 PRESSAVG: 12200 95.4723 -89.3379 -9.5049 -89.3379 18.4805 66.3906 -9.5049 66.3906 -97.5171 GPRESSAVG: 12200 88.242 -110.309 -21.6663 -70.8218 24.2209 63.8651 10.2732 53.9475 -92.3367 ENERGY: 12200 55.6753 127.2574 318.0320 0.0000 -32217.6416 3178.7629 0.0000 0.0000 5528.2482 -23009.6658 298.4595 -28537.9139 -23005.0914 298.6796 5.7721 28.7301 91496.6094 5.4786 6.7087 WRITING COORDINATES TO DCD FILE AT STEP 12250 PRESSURE: 12300 -327.239 2.91455 -19.0492 2.91455 -174.732 -33.1652 -19.0492 -33.1652 35.2643 GPRESSURE: 12300 -274.746 14.8236 100.647 -4.62995 -32.2919 -91.2011 -140.196 32.9862 -31.0372 PRESSAVG: 12300 -82.5087 150.796 -194.694 150.796 -66.7456 17.2882 -194.694 17.2882 21.6576 GPRESSAVG: 12300 -86.4726 165.096 -197.634 140.795 -60.0966 19.6421 -203.77 24.9142 18.8614 ENERGY: 12300 55.3639 119.9322 319.4064 0.0000 -32059.0769 3123.4089 0.0000 0.0000 5517.6260 -22923.3395 297.8860 -28440.9655 -22912.1121 297.7671 -155.5690 -112.6917 91910.9140 -42.5322 -42.5692 PRESSURE: 12400 -593.776 3.35672 -449.014 3.35672 -203.834 145.999 -449.014 145.999 -230.278 GPRESSURE: 12400 -709.82 235.49 -406.674 -309.97 -99.252 95.6157 -453.48 112.172 -112.387 PRESSAVG: 12400 -137.708 -12.9614 -140.551 -12.9614 277.851 67.3377 -140.551 67.3377 -89.2547 GPRESSAVG: 12400 -132.472 -10.8802 -145.529 -11.4823 272.145 70.3483 -134.11 57.2528 -87.7168 ENERGY: 12400 57.4431 130.0075 325.7971 0.0000 -31993.1104 3099.9548 0.0000 0.0000 5493.7501 -22886.1578 296.5970 -28379.9079 -22869.3034 297.9552 -342.6295 -307.1530 92594.6590 16.9630 17.3189 PRESSURE: 12500 83.6903 216.583 -515.189 216.583 266.956 123.929 -515.189 123.929 674.972 GPRESSURE: 12500 80.3804 39.1968 -558.454 417.66 322.419 350.015 -546.277 -8.00615 740.804 PRESSAVG: 12500 -33.3721 -80.17 -34.9267 -80.17 39.3042 76.5942 -34.9267 76.5942 15.3742 GPRESSAVG: 12500 -33.5281 -78.0161 -21.0164 -80.4447 46.0352 66.7971 -42.3311 78.6662 12.4173 ENERGY: 12500 56.6236 122.6047 320.3953 0.0000 -32305.0968 3309.9151 0.0000 0.0000 5505.1655 -22990.3927 297.2133 -28495.5582 -22975.9856 297.9389 341.8729 381.2012 91383.4361 7.1021 8.3081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 WRITING COORDINATES TO DCD FILE AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12600 531.337 162.357 240.913 162.357 -380.859 -69.2365 240.913 -69.2365 -403.895 GPRESSURE: 12600 586.349 102.705 274.077 97.6143 -311.602 -193.692 -87.6479 -72.2953 -448.202 PRESSAVG: 12600 -102.709 -2.18178 21.119 -2.18178 190.056 32.7565 21.119 32.7565 76.2551 GPRESSAVG: 12600 -100.947 -6.38622 9.96934 1.47881 187.794 35.9121 22.9752 26.3402 78.107 ENERGY: 12600 59.4280 145.5241 322.5605 0.0000 -32064.5105 3119.2763 0.0000 0.0000 5432.8818 -22984.8397 293.3109 -28417.7215 -22973.2147 296.9316 -84.4722 -57.8185 91131.4562 54.5339 54.9845 PRESSURE: 12700 176.636 79.2758 111.797 79.2758 -95.8981 -46.2137 111.797 -46.2137 -262.444 GPRESSURE: 12700 351.387 -50.4231 192.963 272.467 -108.711 -87.9631 107.579 12.3786 -328.643 PRESSAVG: 12700 101.622 33.6431 175.045 33.6431 56.0909 -5.67311 175.045 -5.67311 -106.695 GPRESSAVG: 12700 103.256 41.1649 184.419 24.2524 55.8856 -9.17975 174.613 4.47533 -105.874 ENERGY: 12700 61.0634 122.1861 321.2214 0.0000 -32162.0970 3175.4715 0.0000 0.0000 5471.0790 -23011.0756 295.3730 -28482.1546 -23002.2954 299.3794 -60.5685 -28.6558 91187.5296 17.0060 17.7562 WRITING COORDINATES TO DCD FILE AT STEP 12750 PRESSURE: 12800 242.318 390.35 209.527 390.35 -180.177 133.832 209.527 133.832 -534.537 GPRESSURE: 12800 236.635 290.392 262.903 193.211 -128.845 32.3556 217.162 99.2453 -518.635 PRESSAVG: 12800 -27.5332 -37.5005 -27.018 -37.5005 10.4139 -38.1491 -27.018 -38.1491 54.5636 GPRESSAVG: 12800 -26.0576 -50.6195 -34.3668 -18.5337 14.5647 -39.8987 -33.3671 -43.2027 50.8695 ENERGY: 12800 52.0992 127.2303 321.6415 0.0000 -32127.0130 3153.0238 0.0000 0.0000 5485.7255 -22987.2926 296.1638 -28473.0181 -22967.6772 296.1235 -157.4655 -136.9481 92026.1057 12.4814 13.1256 PRESSURE: 12900 -88.8168 348.837 -118.345 348.837 -290.811 25.1999 -118.345 25.1999 -153.58 GPRESSURE: 12900 -125.373 119.523 -49.5795 435.6 -162.679 129.799 -209.034 -32.8142 -180.033 PRESSAVG: 12900 7.4021 132.304 116.013 132.304 31.2577 11.611 116.013 11.611 -69.7586 GPRESSAVG: 12900 11.23 137.941 118.174 117.921 24.1012 7.18698 124.18 16.6551 -65.9677 ENERGY: 12900 64.7891 139.6469 323.3131 0.0000 -32173.8762 3139.4100 0.0000 0.0000 5505.7077 -23001.0094 297.2426 -28506.7171 -22988.0947 297.7300 -177.7357 -156.0281 90988.8613 -10.3663 -10.2121 PRESSURE: 13000 -764.196 -3.31806 75.0977 -3.31806 -874.876 17.7604 75.0977 17.7604 -516.717 GPRESSURE: 13000 -755.206 154.541 134.051 -51.6976 -807.676 179.65 -52.8314 -274.395 -501.742 PRESSAVG: 13000 125.126 39.8957 -105.787 39.8957 65.1563 -110.269 -105.787 -110.269 -163.171 GPRESSAVG: 13000 116.388 45.5214 -107.99 43.1946 67.5176 -108.498 -116.581 -110.821 -158.708 TIMING: 13000 CPU: 2389.06, 0.186908/step Wall: 3185.37, 0.24895/step, 33.7466 hours remaining, 26.321182 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13000 70.4918 134.8984 319.1126 0.0000 -31921.2196 2938.1000 0.0000 0.0000 5439.1861 -23019.4308 293.6512 -28458.6168 -23007.8835 296.4981 -718.5966 -688.2079 91142.7368 9.0368 8.3991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 13000 WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13100 -335.527 -84.5486 184.553 -84.5486 18.6649 -210.046 184.553 -210.046 196.746 GPRESSURE: 13100 -320.471 -105.981 278.156 -16.4692 75.9458 -251.23 253.932 -172.439 188.76 PRESSAVG: 13100 195.625 -54.2106 183.785 -54.2106 -68.6775 -77.3575 183.785 -77.3575 -157.869 GPRESSAVG: 13100 205.471 -66.764 185.456 -47.7566 -72.0743 -76.2849 189.126 -80.411 -161.777 ENERGY: 13100 59.7713 132.6500 316.5017 0.0000 -32120.5941 3131.2886 0.0000 0.0000 5503.1346 -22977.2478 297.1037 -28480.3824 -22967.3492 296.4537 -40.0387 -18.5884 91386.5716 -10.3072 -9.4598 PRESSURE: 13200 528.403 -95.6256 -511.141 -95.6256 292.304 116.406 -511.141 116.406 -347.057 GPRESSURE: 13200 641.909 -282.413 -509.368 119.303 301.747 -8.20914 -285.753 312.708 -376.364 PRESSAVG: 13200 37.7286 -23.4574 34.2759 -23.4574 -64.0769 -56.0362 34.2759 -56.0362 63.2648 GPRESSAVG: 13200 39.5954 -9.4424 42.7666 -38.1221 -68.1163 -57.4009 34.1887 -61.5077 66.1672 ENERGY: 13200 54.6362 117.3372 320.0255 0.0000 -32184.1005 3198.1376 0.0000 0.0000 5440.4598 -23053.5041 293.7200 -28493.9639 -23039.9871 295.8424 157.8836 189.0972 90836.4729 12.3055 12.5488 WRITING COORDINATES TO DCD FILE AT STEP 13250 PRESSURE: 13300 -121.366 308.243 -134.559 308.243 -179.612 91.8865 -134.559 91.8865 -349.006 GPRESSURE: 13300 -113.379 401.992 1.16504 224.339 -181.276 80.3567 -321.079 -8.44986 -275.397 PRESSAVG: 13300 -22.6562 -68.1368 -112.176 -68.1368 111.399 39.4119 -112.176 39.4119 -188.043 GPRESSAVG: 13300 -29.6199 -75.2954 -118.965 -52.8567 116.349 35.7233 -104.602 43.4882 -183.736 ENERGY: 13300 62.1981 139.9135 319.6746 0.0000 -32091.2059 3083.9240 0.0000 0.0000 5542.4776 -22943.0181 299.2277 -28485.4957 -22926.9061 298.6870 -216.6616 -190.0177 91006.5747 -33.1000 -32.3357 PRESSURE: 13400 681.3 43.8718 -412.552 43.8718 -15.519 -245.608 -412.552 -245.608 -70.2874 GPRESSURE: 13400 681.102 1.80041 -228.669 2.30733 80.7064 -146.345 -377.167 -309.108 -69.9855 PRESSAVG: 13400 76.4171 177.643 -192.663 177.643 -41.1427 32.0151 -192.663 32.0151 -55.4079 GPRESSAVG: 13400 78.0905 171.905 -201.906 167.258 -43.0338 34.9791 -186.64 27.6269 -55.7919 ENERGY: 13400 60.4939 142.5646 319.9830 0.0000 -32263.8844 3190.8365 0.0000 0.0000 5620.0391 -22929.9674 303.4151 -28550.0064 -22914.8405 301.1758 198.4978 230.6078 90552.6153 -6.7112 -6.9118 PRESSURE: 13500 100.423 -359.256 -393.263 -359.256 549.038 114.106 -393.263 114.106 -456.199 GPRESSURE: 13500 233.426 -517.464 -398.369 -344.309 518.524 185.142 -417.783 91.7228 -430.94 PRESSAVG: 13500 18.2107 -47.9993 -89.348 -47.9993 59.3812 -21.7882 -89.348 -21.7882 -70.5711 GPRESSAVG: 13500 21.177 -49.0921 -79.1531 -30.4804 57.43 -23.8485 -92.397 -11.7752 -71.165 ENERGY: 13500 67.5202 128.7636 318.8839 0.0000 -32214.9683 3227.5920 0.0000 0.0000 5560.9249 -22911.2836 300.2237 -28472.2085 -22898.5668 298.8029 64.4205 107.0034 90711.6209 2.3403 2.4807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13600 -45.7544 -349.823 -107.329 -349.823 -43.2367 347.289 -107.329 347.289 -1.05056 GPRESSURE: 13600 17.1112 -273.058 -72.1438 -162.789 -86.8123 326.653 -81.0387 379.421 77.1166 PRESSAVG: 13600 -153.219 -141.55 -174.848 -141.55 132.069 -25.3931 -174.848 -25.3931 -9.70622 GPRESSAVG: 13600 -150.309 -142.009 -182.559 -154.247 128.677 -21.3849 -170.335 -33.8677 -13.244 ENERGY: 13600 64.5103 131.6286 319.1514 0.0000 -32005.5740 3100.6791 0.0000 0.0000 5580.1063 -22809.4983 301.2592 -28389.6046 -22802.4170 298.1493 -30.0139 2.4718 91334.9674 -10.2853 -11.6253 PRESSURE: 13700 -1049.24 -31.1169 -143.79 -31.1169 -74.1529 441.311 -143.79 441.311 -603.891 GPRESSURE: 13700 -949.291 51.2702 -192.558 -16.2232 5.23073 418.14 -128.109 490.193 -689.616 PRESSAVG: 13700 -140.091 27.8351 52.9498 27.8351 131.244 5.21135 52.9498 5.21135 43.1917 GPRESSAVG: 13700 -137.761 22.6911 67.2621 34.1358 138.022 6.04353 48.8565 13.4539 38.7655 ENERGY: 13700 63.3043 127.9774 320.4733 0.0000 -31923.6087 3001.6179 0.0000 0.0000 5549.4466 -22860.7893 299.6040 -28410.2358 -22846.6464 301.3634 -575.7628 -544.5588 91408.2961 11.4482 13.0090 WRITING COORDINATES TO DCD FILE AT STEP 13750 PRESSURE: 13800 -105.838 -88.6401 -194.253 -88.6401 -287.728 10.6751 -194.253 10.6751 -401.974 GPRESSURE: 13800 17.7121 77.5095 20.9535 -302.168 -346.927 -67.6803 -431.768 24.9897 -378.388 PRESSAVG: 13800 -172.395 -82.317 28.5782 -82.317 266.325 -78.5569 28.5782 -78.5569 -7.91687 GPRESSAVG: 13800 -177.39 -73.8274 30.8226 -86.3013 262.332 -80.9534 15.7009 -85.509 1.14706 ENERGY: 13800 58.1114 144.1790 323.9541 0.0000 -32024.1493 3085.9098 0.0000 0.0000 5559.8755 -22852.1195 300.1670 -28411.9950 -22844.9891 300.5109 -265.1798 -235.8676 91726.8172 28.6709 28.6963 PRESSURE: 13900 -145.021 318.71 30.0245 318.71 -387.045 165.643 30.0245 165.643 -254.589 GPRESSURE: 13900 -184.968 283.452 38.3526 391.077 -241.922 384.473 72.2014 -95.9474 -289.099 PRESSAVG: 13900 -24.0258 -163.504 24.6458 -163.504 120.27 -30.4389 24.6458 -30.4389 -145.019 GPRESSAVG: 13900 -22.0932 -166.934 20.7639 -161.105 120.808 -17.4636 31.1062 -38.5029 -150.851 ENERGY: 13900 67.5916 138.8915 325.7946 0.0000 -32105.4091 3143.8557 0.0000 0.0000 5556.4852 -22872.7905 299.9840 -28429.2757 -22860.8907 299.2656 -262.2183 -238.6628 91689.6345 -16.2583 -17.3786 PRESSURE: 14000 -61.6661 303.122 -72.5269 303.122 331.92 92.0239 -72.5269 92.0239 94.0044 GPRESSURE: 14000 -90.9153 135.573 -377.333 371.832 366.798 -15.9598 -60.631 201.136 208.731 PRESSAVG: 14000 -164.577 126.926 -84.667 126.926 191.259 27.1366 -84.667 27.1366 -65.0975 GPRESSAVG: 14000 -166.771 133.265 -72.705 123.093 197.162 11.7806 -94.6485 39.0249 -69.5532 TIMING: 14000 CPU: 2630.72, 0.241659/step Wall: 3470.48, 0.285117/step, 38.5701 hours remaining, 26.796188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14000 53.1244 137.3524 328.2489 0.0000 -32200.1618 3189.3847 0.0000 0.0000 5684.6437 -22807.4077 306.9030 -28492.0514 -22798.1709 298.3867 121.4194 161.5380 90988.2795 -12.8051 -13.0539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 14000 WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14100 -460.138 -523.786 -63.9396 -523.786 -359.377 -95.837 -63.9396 -95.837 -257.762 GPRESSURE: 14100 -454.378 -439.888 -33.9355 -447.766 -357.039 -8.02049 112.596 -170.984 -221.244 PRESSAVG: 14100 -307.301 -150.929 57.0006 -150.929 -29.9578 11.2415 57.0006 11.2415 294.338 GPRESSAVG: 14100 -309.57 -158.64 36.2371 -152.158 -38.1105 15.0637 71.2412 14.5986 300.392 ENERGY: 14100 68.6464 132.7269 326.0519 0.0000 -32071.0300 3034.2118 0.0000 0.0000 5631.3311 -22878.0618 304.0248 -28509.3929 -22868.2155 299.4325 -359.0923 -344.2205 90970.3504 -14.3072 -15.7628 LDB: ============= START OF LOAD BALANCING ============== 3511.42 LDB: ============== END OF LOAD BALANCING =============== 3511.42 LDB: ============= START OF LOAD BALANCING ============== 3526.09 LDB: TIME 3526.09 LOAD: AVG 10.6222 MAX 14.6285 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.77614 LDB: TIME 3526.1 LOAD: AVG 10.6222 MAX 11.1207 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.77614 LDB: ============== END OF LOAD BALANCING =============== 3526.1 PRESSURE: 14200 -364.762 -5.60286 -23.2253 -5.60286 -283.537 59.2206 -23.2253 59.2206 -317.283 GPRESSURE: 14200 -392.028 55.6139 125.191 -347.339 -319.503 -59.6638 -143.146 -129.626 -110.505 PRESSAVG: 14200 -126.87 81.8453 61.1926 81.8453 18.5354 -23.7957 61.1926 -23.7957 158.107 GPRESSAVG: 14200 -122.815 88.3094 63.3387 75.3233 14.1154 -31.2831 54.9259 -37.7719 163.613 ENERGY: 14200 61.3387 126.7512 323.7511 0.0000 -32021.8903 3046.7791 0.0000 0.0000 5468.0146 -22995.2556 295.2076 -28463.2702 -22983.7809 297.9007 -321.8608 -274.0121 90885.6180 16.5907 18.3042 WRITING COORDINATES TO DCD FILE AT STEP 14250 PRESSURE: 14300 140.07 -49.1758 1.01953 -49.1758 -282.44 88.5759 1.01953 88.5759 197.409 GPRESSURE: 14300 215.441 -51.973 62.5057 28.8202 -178.465 -84.7925 -25.1971 154.204 128.911 PRESSAVG: 14300 81.2385 -3.29692 42.6475 -3.29692 -78.7432 -142.257 42.6475 -142.257 89.8469 GPRESSAVG: 14300 73.3382 -1.68336 47.377 6.23698 -69.291 -140.646 33.5167 -137.34 86.9307 ENERGY: 14300 66.5644 129.6862 323.7495 0.0000 -32265.1111 3217.1369 0.0000 0.0000 5464.9231 -23063.0510 295.0407 -28527.9741 -23051.9042 296.7261 18.3464 55.2957 91203.3197 30.7807 30.3260 PRESSURE: 14400 -869.325 122.62 -347.126 122.62 -348.581 191.738 -347.126 191.738 -219.218 GPRESSURE: 14400 -831.488 161.7 -355.239 -12.5084 -418.279 297.82 -176.664 182.862 -78.9002 PRESSAVG: 14400 -225.307 -81.6681 68.0452 -81.6681 -63.2293 117.464 68.0452 117.464 227.587 GPRESSAVG: 14400 -219.924 -81.4868 57.2607 -82.2149 -64.975 118.236 87.9621 108.064 224.88 ENERGY: 14400 63.9238 125.5757 325.5482 0.0000 -32050.8506 3059.4978 0.0000 0.0000 5443.9790 -23032.3259 293.9100 -28476.3050 -23024.0214 296.8736 -479.0414 -442.8893 91214.1457 -20.3167 -20.0065 PRESSURE: 14500 -129.286 -280.209 180.562 -280.209 -154.823 -179.143 180.562 -179.143 130.972 GPRESSURE: 14500 -119.099 -183.277 74.9493 -180.245 -140.443 -284.358 169.205 -289.202 260.655 PRESSAVG: 14500 58.1288 61.0875 -95.7535 61.0875 -114.097 32.5829 -95.7535 32.5829 -47.1018 GPRESSAVG: 14500 54.075 66.7459 -91.6464 61.4695 -112.899 31.3789 -98.1788 33.5856 -45.3354 ENERGY: 14500 57.9012 142.5494 321.4609 0.0000 -32228.8135 3125.6698 0.0000 0.0000 5478.1083 -23103.1239 295.7525 -28581.2321 -23096.9981 295.7236 -51.0456 0.3708 90924.8039 -34.3566 -34.7200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING COORDINATES TO DCD FILE AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14600 -386.729 96.7732 -165.842 96.7732 -724.247 -50.5176 -165.842 -50.5176 33.807 GPRESSURE: 14600 -374.731 68.1054 -197.788 2.90748 -625.749 -74.7594 -41.9248 -153.001 -32.6208 PRESSAVG: 14600 -105.763 26.0134 69.1153 26.0134 124.189 -17.6591 69.1153 -17.6591 -19.4497 GPRESSAVG: 14600 -104.536 28.4304 75.0975 22.9322 119.937 -3.39672 57.8749 -17.2658 -15.468 ENERGY: 14600 67.9128 132.3639 319.3329 0.0000 -32091.9670 3095.3510 0.0000 0.0000 5465.8385 -23011.1679 295.0901 -28477.0064 -23005.3294 298.5329 -359.0564 -344.3670 91360.3904 -0.3412 -0.0224 PRESSURE: 14700 -331.493 101.213 174.932 101.213 -638.634 -22.856 174.932 -22.856 -458.599 GPRESSURE: 14700 -278.594 -44.3725 214.143 132.908 -576.606 -0.114553 421.654 35.6658 -441.741 PRESSAVG: 14700 -168.782 147.25 -127.127 147.25 -32.2946 -139.712 -127.127 -139.712 56.4077 GPRESSAVG: 14700 -167.503 136.597 -118.606 151.056 -24.5657 -150.895 -131.233 -126.151 52.2062 ENERGY: 14700 60.3725 145.0384 322.7939 0.0000 -31998.6362 2970.5991 0.0000 0.0000 5513.7882 -22986.0440 297.6788 -28499.8322 -22972.0130 296.6860 -476.2418 -432.3136 90630.3886 -48.2229 -46.6207 WRITING COORDINATES TO DCD FILE AT STEP 14750 PRESSURE: 14800 341.384 215.166 -281.779 215.166 144.202 -345.428 -281.779 -345.428 -296.009 GPRESSURE: 14800 204.721 454.003 -183.003 -82.9583 322.765 -141.854 -197.509 -530.332 -244.038 PRESSAVG: 14800 26.7961 114.199 32.8235 114.199 -81.8174 -110.619 32.8235 -110.619 67.1568 GPRESSAVG: 14800 30.7284 122.966 33.8785 107.003 -82.9039 -115.047 34.0211 -112.611 67.9432 ENERGY: 14800 55.1895 147.2283 325.1394 0.0000 -32114.1503 3137.3395 0.0000 0.0000 5479.9205 -22969.3333 295.8504 -28449.2537 -22955.7571 300.0665 63.1924 94.4825 90799.1210 4.0452 5.2559 PRESSURE: 14900 -253.774 -237.055 248.882 -237.055 152.604 -278.464 248.882 -278.464 268.442 GPRESSURE: 14900 -258.404 -313.217 385.984 -427.776 200.015 -146.975 162.483 -256.855 348.003 PRESSAVG: 14900 11.6481 33.1137 -113.913 33.1137 3.86721 -140.947 -113.913 -140.947 67.1128 GPRESSAVG: 14900 1.80174 23.7543 -121.653 37.6415 11.0706 -132.814 -107.556 -141.007 68.8655 ENERGY: 14900 67.4250 137.2620 321.3266 0.0000 -32214.4375 3219.3167 0.0000 0.0000 5600.5957 -22868.5115 302.3654 -28469.1072 -22856.0782 300.5221 55.7575 96.5381 91004.7209 27.5427 27.2459 PRESSURE: 15000 -391.456 58.2712 69.401 58.2712 -510.63 -150.361 69.401 -150.361 -570.984 GPRESSURE: 15000 -289.198 50.7675 118.018 -147.183 -469.465 -129.099 4.83425 -114.436 -577.62 PRESSAVG: 15000 49.0075 -128.095 78.5202 -128.095 135.224 -76.1455 78.5202 -76.1455 -101.836 GPRESSAVG: 15000 57.7766 -111.925 80.2569 -135.009 129.141 -63.4451 79.0319 -80.456 -103.616 TIMING: 15000 CPU: 2827.38, 0.196668/step Wall: 3706.27, 0.235788/step, 31.8314 hours remaining, 23.274063 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 61.4219 143.0762 320.9521 0.0000 -32056.2094 3095.4552 0.0000 0.0000 5487.5443 -22947.7598 296.2620 -28435.3040 -22932.1889 300.2330 -491.0231 -445.4275 91883.9377 27.4651 27.7675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 15000 WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15100 310.36 -334.659 179.908 -334.659 -85.2246 -13.2553 179.908 -13.2553 -185.404 GPRESSURE: 15100 334.466 -265.898 103.41 -402.652 41.8228 -66.917 307.489 8.28108 -266.504 PRESSAVG: 15100 128.204 -34.3346 -27.366 -34.3346 84.3608 -85.231 -27.366 -85.231 -161.449 GPRESSAVG: 15100 129.248 -44.5474 -33.134 -24.2603 86.2729 -90.0972 -27.4173 -86.9945 -160.787 ENERGY: 15100 70.0111 134.9619 318.9442 0.0000 -32148.2681 3214.3210 0.0000 0.0000 5501.5164 -22908.5134 297.0163 -28410.0299 -22898.2817 298.2950 13.2437 36.5951 91748.8417 17.0384 18.2445 PRESSURE: 15200 2.89945 -99.9343 210.151 -99.9343 46.1817 279.92 210.151 279.92 119.141 GPRESSURE: 15200 85.4815 121.27 227.98 -247.947 49.8868 324.612 67.3052 360.662 162.826 PRESSAVG: 15200 15.16 -30.9638 -22.1322 -30.9638 -21.8536 -60.3638 -22.1322 -60.3638 -35.6302 GPRESSAVG: 15200 18.9331 -29.5069 -13.0572 -36.0962 -20.9675 -64.0985 -26.6705 -59.4522 -39.9348 ENERGY: 15200 55.0096 123.5899 321.5735 0.0000 -32023.1188 3141.1082 0.0000 0.0000 5498.2835 -22883.5541 296.8418 -28381.8376 -22867.0387 298.5485 56.0742 99.3981 91409.1622 -14.1080 -13.9898 WRITING COORDINATES TO DCD FILE AT STEP 15250 PRESSURE: 15300 -293.952 484.727 174.832 484.727 594.894 -151.843 174.832 -151.843 -42.3799 GPRESSURE: 15300 -229.722 645.537 145.865 419.708 572.815 -129.066 211.961 -98.3166 2.32782 PRESSAVG: 15300 72.6762 7.03132 50.6563 7.03132 -246.143 -177.786 50.6563 -177.786 136.033 GPRESSAVG: 15300 65.6226 -3.42564 43.6171 16.3315 -242.846 -169.444 51.9916 -172.688 139.989 ENERGY: 15300 70.3852 139.1815 320.4278 0.0000 -32153.1970 3228.7672 0.0000 0.0000 5474.3688 -22920.0665 295.5507 -28394.4353 -22901.2560 300.8221 86.1875 115.1402 91241.1750 -12.4782 -12.4115 PRESSURE: 15400 -299.457 531.083 89.4175 531.083 -317.757 -75.0276 89.4175 -75.0276 -557.305 GPRESSURE: 15400 -317.988 431.36 70.5268 676.301 -291.945 -34.1859 139.293 -22.9372 -473.492 PRESSAVG: 15400 157.636 139.425 -133.431 139.425 -44.6558 -15.4416 -133.431 -15.4416 -84.5319 GPRESSAVG: 15400 159.716 156.447 -126.18 118.305 -48.1194 -15.6594 -132.697 -23.5176 -80.1959 ENERGY: 15400 64.5106 144.9245 323.9299 0.0000 -32018.6268 3046.0446 0.0000 0.0000 5479.4243 -22959.7929 295.8236 -28439.2172 -22948.8051 299.9332 -391.5061 -361.1417 91193.2063 9.4829 10.4668 PRESSURE: 15500 -534.15 -79.7015 -209.104 -79.7015 -306.284 170.879 -209.104 170.879 255.197 GPRESSURE: 15500 -546.842 106.565 -274.238 -360.625 -112.194 153.701 -252.066 46.6865 222.997 PRESSAVG: 15500 188.687 130.081 22.4512 130.081 -90.3131 -172.442 22.4512 -172.442 -32.6497 GPRESSAVG: 15500 185.516 123.431 9.81197 138.294 -82.9146 -175.254 26.6171 -175.163 -35.8865 ENERGY: 15500 59.9465 142.5754 318.9877 0.0000 -32136.5051 3098.8901 0.0000 0.0000 5608.3916 -22907.7139 302.7863 -28516.1055 -22893.3292 299.6870 -195.0791 -145.3463 91071.0943 21.9081 22.2382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15600 -687.433 173.683 148.715 173.683 -3.82026 269.99 148.715 269.99 -289.618 GPRESSURE: 15600 -639.892 189.524 164.398 251.625 -80.0821 205.291 324.753 257.339 -165.484 PRESSAVG: 15600 -156.625 83.1968 -63.0001 83.1968 135.678 -34.5457 -63.0001 -34.5457 3.07343 GPRESSAVG: 15600 -150.556 101.563 -52.7492 80.1087 131.219 -36.9384 -71.6675 -36.9331 1.95791 ENERGY: 15600 57.0039 139.0129 324.9930 0.0000 -32079.8841 3037.3956 0.0000 0.0000 5513.6997 -23007.7789 297.6741 -28521.4786 -22989.0765 299.1682 -326.9571 -295.1525 90906.6024 -5.9578 -5.7931 PRESSURE: 15700 11.9276 447.832 254.302 447.832 -270.926 -288.091 254.302 -288.091 -140.597 GPRESSURE: 15700 -6.68283 345.245 262.255 379.595 -156.346 -272.905 231.329 -510.723 -128.865 PRESSAVG: 15700 -18.2172 -10.9153 63.8551 -10.9153 -101.965 -115.893 63.8551 -115.893 108.764 GPRESSAVG: 15700 -17.3219 -16.09 51.8335 -11.3177 -104.548 -116.266 71.4413 -111.471 106.42 ENERGY: 15700 66.1661 122.3958 321.0322 0.0000 -32008.3208 3080.6715 0.0000 0.0000 5509.7788 -22908.2764 297.4624 -28418.0552 -22894.2965 298.4733 -133.1984 -97.2978 90988.7040 -3.8060 -5.1500 WRITING COORDINATES TO DCD FILE AT STEP 15750 PRESSURE: 15800 -790.053 268.971 -5.56936 268.971 -413.534 -118.053 -5.56936 -118.053 188.867 GPRESSURE: 15800 -695.509 215.336 -65.5267 230.058 -426.452 -160.987 -28.6918 23.4938 239.091 PRESSAVG: 15800 -194.198 226.299 26.6722 226.299 91.5512 -87.3926 26.6722 -87.3926 112.804 GPRESSAVG: 15800 -205.467 219.713 33.157 230.678 93.6346 -94.6245 25.7794 -81.2984 121.971 ENERGY: 15800 65.4900 148.6815 321.1954 0.0000 -32204.2876 3112.6445 0.0000 0.0000 5558.1266 -22998.1496 300.0726 -28556.2761 -22980.5683 297.7340 -338.2398 -294.2900 91081.1314 3.3860 3.3797 PRESSURE: 15900 547.263 326.442 -165.671 326.442 -167.051 -206.459 -165.671 -206.459 -251.979 GPRESSURE: 15900 403.382 533.373 -77.4883 -48.1078 -129.763 -258.79 -111.099 -283.052 -54.462 PRESSAVG: 15900 -5.54929 69.1251 -124.635 69.1251 -147.68 -42.16 -124.635 -42.16 188.953 GPRESSAVG: 15900 -4.7494 68.6217 -126.995 67.3171 -153.265 -43.6305 -120.758 -44.0086 191.624 ENERGY: 15900 57.7283 146.6193 321.0696 0.0000 -32187.5553 3133.1725 0.0000 0.0000 5548.0535 -22980.9122 299.5288 -28528.9656 -22969.2586 297.4196 42.7441 73.0524 90487.8613 11.9078 11.2033 PRESSURE: 16000 -301.167 -106.836 -419.1 -106.836 795.873 -228.391 -419.1 -228.391 -216.819 GPRESSURE: 16000 -352.901 -37.7738 -277.642 -306.655 944.904 -489.372 -503.055 -203.93 -222.952 PRESSAVG: 16000 21.7813 104.022 -144.759 104.022 3.38699 -126.012 -144.759 -126.012 37.0163 GPRESSAVG: 16000 26.7694 103.557 -142.977 110.437 4.73514 -124.439 -143.661 -129.162 30.4169 TIMING: 16000 CPU: 2996.01, 0.168627/step Wall: 4001.4, 0.295131/step, 39.7607 hours remaining, 23.132736 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16000 58.7072 126.3820 321.3536 0.0000 -32313.2285 3179.1979 0.0000 0.0000 5589.3593 -23038.2285 301.7588 -28627.5878 -23023.6327 299.5949 92.6287 123.0172 90413.5347 20.7282 20.6405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 16000 WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16100 331.356 281.942 380.123 281.942 -278.793 31.6237 380.123 31.6237 718.213 GPRESSURE: 16100 492.265 253.551 354.036 257.397 -273.962 302.697 297.124 -28.1596 606.842 PRESSAVG: 16100 280.258 66.8479 -124.66 66.8479 -135.708 -39.7257 -124.66 -39.7257 -60.2634 GPRESSAVG: 16100 277.886 66.4505 -130.552 65.2919 -134.855 -39.3449 -125.732 -36.778 -56.6811 ENERGY: 16100 50.7366 126.2072 322.4535 0.0000 -32233.1426 3248.1408 0.0000 0.0000 5439.6417 -23045.9627 293.6758 -28485.6045 -23034.8005 298.7806 256.9252 275.0481 91663.9462 28.0956 28.7836 LDB: ============= START OF LOAD BALANCING ============== 4039.37 LDB: ============== END OF LOAD BALANCING =============== 4039.37 LDB: ============= START OF LOAD BALANCING ============== 4054.93 LDB: TIME 4054.93 LOAD: AVG 12.0791 MAX 15.9112 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 4.55388 LDB: TIME 4054.93 LOAD: AVG 12.0791 MAX 12.6607 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 4.55388 LDB: ============== END OF LOAD BALANCING =============== 4054.94 PRESSURE: 16200 -334.05 11.5316 -274.613 11.5316 -844.602 6.92533 -274.613 6.92533 -608.474 GPRESSURE: 16200 -251.47 161.411 -194.716 -170.627 -758.38 84.2006 -386.435 1.68553 -649.661 PRESSAVG: 16200 2.34651 112.955 172.103 112.955 -99.6019 73.9353 172.103 73.9353 -14.7071 GPRESSAVG: 16200 -5.85963 109.112 171.627 119.503 -98.0406 87.2437 168.981 54.3846 -12.4004 ENERGY: 16200 61.3068 126.0186 320.9246 0.0000 -32087.9747 3000.1358 0.0000 0.0000 5488.6592 -23090.9296 296.3222 -28579.5889 -23077.3296 296.8808 -595.7088 -553.1704 91693.0578 -37.3208 -38.7669 WRITING COORDINATES TO DCD FILE AT STEP 16250 PRESSURE: 16300 -398.507 -19.6287 -192.713 -19.6287 406.329 -88.6323 -192.713 -88.6323 -100.325 GPRESSURE: 16300 -330.079 -232.727 -154.157 231.868 483.667 -150.784 -218.929 -208.863 -127.543 PRESSAVG: 16300 -14.6719 66.0827 -92.5341 66.0827 84.6821 7.14325 -92.5341 7.14325 -5.65359 GPRESSAVG: 16300 -11.3723 77.9394 -83.3256 42.2504 79.9181 -0.758628 -95.1439 19.9066 -4.52849 ENERGY: 16300 61.7127 137.8100 317.3428 0.0000 -32287.2348 3207.6523 0.0000 0.0000 5505.5405 -23057.1765 297.2336 -28562.7170 -23051.1235 296.1816 -30.8343 8.6814 91297.7910 21.4522 21.3391 PRESSURE: 16400 555.437 -305.58 55.7819 -305.58 -291.112 348.924 55.7819 348.924 292.804 GPRESSURE: 16400 606.116 -382.965 78.3525 -115.66 -297.69 437.028 -43.4534 145.222 310.758 PRESSAVG: 16400 72.4983 -101.431 -126.361 -101.431 85.5355 -54.5784 -126.361 -54.5784 -99.0343 GPRESSAVG: 16400 67.9672 -102.25 -141.64 -93.1164 82.7495 -44.6073 -119.82 -63.8669 -96.2222 ENERGY: 16400 59.9985 125.8137 322.6637 0.0000 -32291.3522 3219.2536 0.0000 0.0000 5569.5008 -22994.1219 300.6867 -28563.6226 -22983.8367 297.9563 185.7094 206.3945 90899.2214 19.6665 18.1648 PRESSURE: 16500 154.582 121.934 -52.2018 121.934 -70.583 -176.173 -52.2018 -176.173 351.665 GPRESSURE: 16500 180.526 -144.761 55.1192 304.661 24.3905 -168.552 -3.2996 -86.3394 311.499 PRESSAVG: 16500 102.171 -88.0486 -56.9367 -88.0486 -137.035 17.3131 -56.9367 17.3131 4.04149 GPRESSAVG: 16500 111.52 -92.7067 -49.4532 -79.2989 -139.677 11.0047 -64.4364 28.6363 -4.09321 ENERGY: 16500 55.6916 129.5227 322.6831 0.0000 -32050.4774 3145.8775 0.0000 0.0000 5439.4521 -22957.2505 293.6656 -28396.7026 -22952.1937 296.8333 145.2214 172.1385 90909.3681 -10.2741 -10.7501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16500 WRITING COORDINATES TO DCD FILE AT STEP 16500 WRITING COORDINATES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16600 -271.801 189.307 -458.443 189.307 15.0938 -107.072 -458.443 -107.072 224.732 GPRESSURE: 16600 -299.519 359.828 -440.07 188.709 269.922 -0.318104 -357.343 -126.145 141.853 PRESSAVG: 16600 -52.2868 57.1529 -146.393 57.1529 153.437 27.2281 -146.393 27.2281 -265.214 GPRESSAVG: 16600 -56.6763 63.2175 -154.913 46.9841 158.719 27.0813 -133.599 26.677 -266.128 ENERGY: 16600 63.9897 127.8585 322.9063 0.0000 -32085.7590 3205.7754 0.0000 0.0000 5404.1153 -22961.1138 291.7578 -28365.2291 -22947.3058 297.0795 -10.6585 37.4189 91662.9012 -54.6878 -54.6951 PRESSURE: 16700 23.7048 421.263 -125.787 421.263 -374.486 -29.8011 -125.787 -29.8011 -68.8738 GPRESSURE: 16700 -32.6798 293.405 -64.9614 492.589 -311.455 -319.618 -36.0665 94.5002 -5.29624 PRESSAVG: 16700 86.6321 203.124 -298.566 203.124 34.047 41.9361 -298.566 41.9361 31.1377 GPRESSAVG: 16700 87.3311 194.545 -291.964 209.613 30.2968 46.1202 -307.604 38.5841 38.1181 ENERGY: 16700 61.0712 151.3287 314.4597 0.0000 -32123.6504 3121.5846 0.0000 0.0000 5476.6199 -22998.5863 295.6722 -28475.2062 -22983.7714 296.5851 -139.8851 -116.4771 91420.5260 50.6056 51.9153 WRITING COORDINATES TO DCD FILE AT STEP 16750 PRESSURE: 16800 -561.6 -49.4188 -284.711 -49.4188 -313.43 446.185 -284.711 446.185 -402.52 GPRESSURE: 16800 -600.53 -114.874 -85.8974 -175.662 -354.227 554.026 -324.922 459.472 -238.997 PRESSAVG: 16800 -69.1868 141.38 -107.562 141.38 47.6283 178.086 -107.562 178.086 -105.09 GPRESSAVG: 16800 -73.7906 142.52 -101.704 136.993 51.2367 171.49 -108.414 180.479 -106.252 ENERGY: 16800 69.5648 136.0691 325.9787 0.0000 -32108.3136 3067.2054 0.0000 0.0000 5512.3947 -22997.1010 297.6036 -28509.4956 -22980.8976 296.3337 -425.8497 -397.9182 91639.3071 -42.2162 -42.9354 PRESSURE: 16900 -122.457 147.09 -35.5827 147.09 -169.236 43.1164 -35.5827 43.1164 327.327 GPRESSURE: 16900 -106.931 174.062 67.9446 304.938 -46.0014 239.13 -201.316 -156.808 249.375 PRESSAVG: 16900 -31.6286 26.2679 -114.85 26.2679 -109.913 143.465 -114.85 143.465 38.8653 GPRESSAVG: 16900 -26.6356 22.086 -120.179 30.6443 -118.316 150.246 -107.946 133.535 41.1212 ENERGY: 16900 59.1189 125.3126 331.6621 0.0000 -32171.7630 3160.0598 0.0000 0.0000 5553.4075 -22942.2021 299.8178 -28495.6097 -22928.1894 298.4986 11.8780 32.1478 91200.5410 -34.2253 -34.6103 PRESSURE: 17000 315.079 -105.855 -277.017 -105.855 247.042 -28.95 -277.017 -28.95 116.38 GPRESSURE: 17000 394.717 -292.33 -340.73 -5.99687 241.946 -74.0279 -239.384 -101.117 162.355 PRESSAVG: 17000 56.216 -37.2924 58.9487 -37.2924 11.85 -192.609 58.9487 -192.609 6.0179 GPRESSAVG: 17000 56.3832 -27.9807 59.0244 -37.3365 11.5857 -195.156 56.8784 -186.613 5.18381 TIMING: 17000 CPU: 3212.4, 0.216394/step Wall: 4297.72, 0.296315/step, 39.8379 hours remaining, 26.544937 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17000 62.4231 138.1252 323.5679 0.0000 -32081.1274 3194.3815 0.0000 0.0000 5444.3229 -22918.3068 293.9285 -28362.6298 -22902.2289 296.7303 226.1669 266.3394 91275.8222 24.6946 24.3842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 17000 WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17100 -141.566 148.115 -376.774 148.115 -273.213 245.991 -376.774 245.991 -447.097 GPRESSURE: 17100 -164.743 49.0263 -535.003 154.551 -245.82 128.429 -314.501 283.61 -389.895 PRESSAVG: 17100 -172.065 -160.784 -234.881 -160.784 -3.2214 -55.3737 -234.881 -55.3737 13.4235 GPRESSAVG: 17100 -173.732 -162.528 -240.054 -162.495 -3.0527 -56.7376 -224.666 -46.6918 13.5033 ENERGY: 17100 64.7836 138.7575 325.5178 0.0000 -32163.8041 3092.2119 0.0000 0.0000 5567.6145 -22974.9189 300.5848 -28542.5334 -22957.2070 297.9986 -287.2922 -266.8193 91130.0613 -53.9542 -54.4270 PRESSURE: 17200 -74.4201 420.908 378.654 420.908 102.38 311.142 378.654 311.142 -82.2839 GPRESSURE: 17200 -51.558 156.338 321.264 454.417 104.125 103.692 388.325 380.202 50.5425 PRESSAVG: 17200 61.1942 -22.4155 -9.76603 -22.4155 -21.4949 57.0075 -9.76603 57.0075 -93.9679 GPRESSAVG: 17200 65.0228 -26.5418 -11.47 -20.6815 -24.214 61.2168 -24.2484 51.313 -98.4569 ENERGY: 17200 61.3891 124.8002 318.7910 0.0000 -32218.4500 3153.4145 0.0000 0.0000 5563.4343 -22996.6209 300.3591 -28560.0552 -22981.2557 300.7128 -18.1079 34.3698 91047.1897 -18.0896 -19.2160 WRITING COORDINATES TO DCD FILE AT STEP 17250 PRESSURE: 17300 366.983 -21.771 200.977 -21.771 183.768 36.8725 200.977 36.8725 313.193 GPRESSURE: 17300 368.478 83.4252 -62.8046 -349.45 299.533 145.714 170.119 -216.569 334.845 PRESSAVG: 17300 -118.175 21.5394 22.0261 21.5394 147.304 -38.3571 22.0261 -38.3571 -201.196 GPRESSAVG: 17300 -120.796 26.0718 27.0495 20.1899 148.318 -33.7996 17.3672 -38.1289 -199.58 ENERGY: 17300 52.8497 146.0046 322.8160 0.0000 -32312.5588 3240.4500 0.0000 0.0000 5510.8508 -23039.5878 297.5203 -28550.4385 -23029.1697 297.9921 287.9810 334.2854 90612.3391 -57.3554 -57.3526 PRESSURE: 17400 -124.676 118.695 -56.5624 118.695 417.287 302.195 -56.5624 302.195 -384.09 GPRESSURE: 17400 -27.2452 63.0106 -13.5962 109.132 341.616 335.266 81.1182 143.188 -294.583 PRESSAVG: 17400 -89.1815 -182.199 28.7522 -182.199 116.234 18.1199 28.7522 18.1199 94.4492 GPRESSAVG: 17400 -89.202 -179.787 30.4599 -189.472 117.262 12.2611 32.5162 23.2595 94.115 ENERGY: 17400 69.4868 139.4500 314.7920 0.0000 -32305.7680 3187.9962 0.0000 0.0000 5585.7099 -23008.3330 301.5617 -28594.0429 -22988.5679 298.4727 -30.4930 6.5957 91215.4225 40.5007 40.7250 PRESSURE: 17500 57.7926 -72.2193 -325.835 -72.2193 714.823 351.17 -325.835 351.17 420.383 GPRESSURE: 17500 89.4381 -74.024 -319.937 -40.6005 811.031 204.565 -422.156 461.612 380.514 PRESSAVG: 17500 26.7035 -5.02199 -152.43 -5.02199 -43.0464 89.9218 -152.43 89.9218 -4.69878 GPRESSAVG: 17500 24.5137 -7.7988 -157.953 5.79439 -41.0278 86.1058 -143.863 78.8556 -6.90512 ENERGY: 17500 55.2786 146.8352 321.9082 0.0000 -32451.0231 3277.0148 0.0000 0.0000 5517.1154 -23132.8710 297.8585 -28649.9864 -23119.4301 298.3171 397.6659 426.9943 90622.9902 -7.0139 -7.8064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17500 WRITING COORDINATES TO DCD FILE AT STEP 17500 WRITING COORDINATES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17600 -646.804 37.5273 -72.1961 37.5273 -434.763 169.088 -72.1961 169.088 -117.383 GPRESSURE: 17600 -597.572 119.318 -91.525 -60.5092 -433.776 96.5219 -71.8852 95.8037 -107.007 PRESSAVG: 17600 -73.1055 -39.4608 -99.0563 -39.4608 -187.971 -65.3485 -99.0563 -65.3485 185.871 GPRESSAVG: 17600 -70.0692 -39.8982 -95.641 -41.4361 -195.246 -70.4202 -111.469 -61.7331 190.241 ENERGY: 17600 65.6236 135.4184 324.2028 0.0000 -32244.9680 3090.5670 0.0000 0.0000 5600.4569 -23028.6993 302.3579 -28629.1562 -23013.5956 298.9258 -399.6500 -379.4520 91026.5304 -25.0685 -25.0246 PRESSURE: 17700 -128.936 205.35 -120.71 205.35 -413.202 -41.9961 -120.71 -41.9961 610.744 GPRESSURE: 17700 32.33 381.433 -163.018 128.479 -522.166 31.3006 -148.375 -191.717 597.327 PRESSAVG: 17700 -102.584 66.9292 -56.6909 66.9292 -192.352 -77.402 -56.6909 -77.402 298.074 GPRESSAVG: 17700 -101.283 62.9285 -54.6988 63.7796 -186.229 -65.939 -53.7933 -84.916 291.976 ENERGY: 17700 59.6892 134.6755 330.2621 0.0000 -32280.0788 3151.9641 0.0000 0.0000 5595.3596 -23008.1284 302.0827 -28603.4879 -22999.8386 299.1145 22.8686 35.8304 90817.4854 1.0458 1.4880 WRITING COORDINATES TO DCD FILE AT STEP 17750 PRESSURE: 17800 -622.895 149.324 -490.837 149.324 -393.717 -251.128 -490.837 -251.128 -39.6108 GPRESSURE: 17800 -574.208 88.1372 -276.276 223.609 -253.286 -280.248 -559.771 -254.578 -133.522 PRESSAVG: 17800 -7.26899 65.3834 -54.4444 65.3834 -58.7297 -111.76 -54.4444 -111.76 138.904 GPRESSAVG: 17800 -9.06511 61.0809 -52.4542 71.8039 -54.9211 -120.145 -52.769 -96.4973 138.287 ENERGY: 17800 63.1858 137.2203 323.4383 0.0000 -32183.1386 3132.2343 0.0000 0.0000 5532.0159 -22995.0441 298.6629 -28527.0600 -22979.2891 297.9518 -352.0742 -320.3389 91766.6991 24.3018 24.7670 PRESSURE: 17900 -401.214 423.252 -238.34 423.252 -116.607 306.883 -238.34 306.883 221.807 GPRESSURE: 17900 -432.343 286.507 -168.535 302.534 -50.3814 485.145 -124.783 220.56 252.22 PRESSAVG: 17900 -160.016 32.7786 -109.689 32.7786 -65.0775 82.3776 -109.689 82.3776 167.453 GPRESSAVG: 17900 -161.294 38.1948 -113.044 24.3791 -66.2059 89.2528 -110.385 66.1693 173.352 ENERGY: 17900 68.4370 144.6471 324.4477 0.0000 -32157.4047 3222.2660 0.0000 0.0000 5421.3552 -22976.2517 292.6886 -28397.6069 -22968.8994 299.6454 -98.6712 -76.8348 91830.5218 -19.2135 -18.0494 PRESSURE: 18000 -85.5846 -17.5894 354.037 -17.5894 -555.453 -66.9238 354.037 -66.9238 -49.8656 GPRESSURE: 18000 -86.2729 -35.1536 377.569 17.6635 -384.211 -166.858 222.242 -147.427 -112.298 PRESSAVG: 18000 -19.7407 -58.7517 76.0774 -58.7517 13.0615 36.9244 76.0774 36.9244 113.624 GPRESSAVG: 18000 -16.762 -62.817 71.6409 -55.9736 6.20863 25.0567 75.333 45.8955 115.996 TIMING: 18000 CPU: 3442.66, 0.23025/step Wall: 4586.58, 0.288861/step, 38.7555 hours remaining, 26.748032 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18000 73.7066 133.3360 326.4575 0.0000 -32282.1002 3180.2790 0.0000 0.0000 5603.3827 -22964.9383 302.5159 -28568.3210 -22952.7758 300.0788 -230.3010 -194.2605 91240.6733 35.6482 35.1474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 18000 WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 18100 442.73 -8.29189 22.276 -8.29189 -264.529 124.179 22.276 124.179 -713.492 GPRESSURE: 18100 557.853 -129.753 -48.917 21.3463 -293.994 4.16413 -31.8303 200.889 -707.74 PRESSAVG: 18100 272.231 -91.1105 114.431 -91.1105 -58.5966 8.7329 114.431 8.7329 -219.265 GPRESSAVG: 18100 278.134 -88.6475 120.67 -87.8216 -65.8343 9.53993 114.166 14.6759 -222.41 ENERGY: 18100 70.1741 130.8631 320.9932 0.0000 -32141.8051 3151.3247 0.0000 0.0000 5593.0737 -22875.3763 301.9593 -28468.4500 -22861.3164 301.0411 -178.4303 -147.9606 91111.6592 -1.8768 -3.3700 LDB: ============= START OF LOAD BALANCING ============== 4646.85 LDB: ============== END OF LOAD BALANCING =============== 4646.85 LDB: ============= START OF LOAD BALANCING ============== 4658.94 LDB: TIME 4658.94 LOAD: AVG 9.45312 MAX 11.9104 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.05994 LDB: TIME 4658.94 LOAD: AVG 9.45312 MAX 9.91579 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.05994 LDB: ============== END OF LOAD BALANCING =============== 4658.94 PRESSURE: 18200 202.781 256.624 46.9145 256.624 -164.371 78.7154 46.9145 78.7154 34.157 GPRESSURE: 18200 286.621 306.683 213.111 158.007 -67.4709 168.372 91.724 239.105 -8.97145 PRESSAVG: 18200 203.444 -49.0349 -0.00452296 -49.0349 -156.595 65.9481 -0.00452296 65.9481 0.463634 GPRESSAVG: 18200 196.808 -53.061 7.52244 -48.8164 -149.285 76.6448 -2.38985 59.674 0.413837 ENERGY: 18200 58.8718 141.3677 315.9788 0.0000 -32059.7709 3093.3781 0.0000 0.0000 5608.0243 -22842.1502 302.7665 -28450.1745 -22831.4212 301.5165 24.1892 70.0597 90884.2376 15.7711 15.9791 WRITING COORDINATES TO DCD FILE AT STEP 18250 PRESSURE: 18300 155.776 -134.639 84.6548 -134.639 -183.977 -353.176 84.6548 -353.176 153.226 GPRESSURE: 18300 268.89 -37.299 327.343 -11.1941 -243.355 -528.891 -64.6196 -130.319 194.56 PRESSAVG: 18300 64.4407 -26.2321 -101.935 -26.2321 -31.0484 -11.682 -101.935 -11.682 -8.30144 GPRESSAVG: 18300 67.1067 -13.8812 -110.723 -31.102 -36.7716 -25.949 -100.802 -1.61759 -10.7313 ENERGY: 18300 50.0194 142.0685 317.4947 0.0000 -32054.7020 3113.5220 0.0000 0.0000 5511.4236 -22920.1738 297.5512 -28431.5974 -22906.3860 299.0302 41.6748 73.3652 91029.6705 8.3636 6.5346 PRESSURE: 18400 -73.5729 -124.769 251.167 -124.769 238.742 -202.078 251.167 -202.078 -346.297 GPRESSURE: 18400 -99.6679 -119.994 112.747 -105.404 313.647 -82.3088 258.307 -122.284 -322.894 PRESSAVG: 18400 -78.8333 26.9502 -127.699 26.9502 81.5701 93.9525 -127.699 93.9525 -23.5066 GPRESSAVG: 18400 -74.318 18.9884 -122.422 35.1694 82.208 99.9773 -130.323 89.8616 -28.4257 ENERGY: 18400 64.3211 123.8257 318.1751 0.0000 -32027.9289 3101.0462 0.0000 0.0000 5518.3895 -22902.1713 297.9273 -28420.5608 -22885.6887 299.0684 -60.3760 -36.3048 91066.5676 -6.9233 -6.8452 PRESSURE: 18500 228.525 23.6923 256.895 23.6923 -424.629 149.41 256.895 149.41 77.9436 GPRESSURE: 18500 269.149 13.7739 217.297 -57.9048 -483.476 74.2619 194.631 126.399 205.363 PRESSAVG: 18500 313.399 94.4744 26.2137 94.4744 -191.879 46.2597 26.2137 46.2597 -164.334 GPRESSAVG: 18500 307.801 92.9531 28.1523 94.3027 -192.499 40.0522 25.495 44.5922 -158.305 ENERGY: 18500 61.2440 131.4664 317.8729 0.0000 -32102.7916 3104.1464 0.0000 0.0000 5496.1608 -22991.9012 296.7272 -28488.0620 -22977.1511 297.5159 -39.3869 -2.9882 90832.1097 -14.2713 -14.3343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18500 WRITING COORDINATES TO DCD FILE AT STEP 18500 WRITING COORDINATES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 18600 57.5258 -125.735 -116.705 -125.735 174.034 -289.972 -116.705 -289.972 -270.405 GPRESSURE: 18600 131.904 -149.554 -161.986 -170.92 231.423 -222.263 1.29335 -304.359 -315.131 PRESSAVG: 18600 172.263 -136.962 -26.6751 -136.962 -36.8687 23.356 -26.6751 23.356 -168.604 GPRESSAVG: 18600 170.611 -137.277 -36.1663 -150.875 -37.3286 38.8177 -31.8528 18.079 -167.639 ENERGY: 18600 48.4405 130.9700 322.0062 0.0000 -31994.2474 3061.1463 0.0000 0.0000 5467.2896 -22964.3948 295.1685 -28431.6844 -22952.8034 298.6640 -12.9485 16.0653 90823.3095 -11.0699 -11.4522 PRESSURE: 18700 266.014 -149.943 -384.853 -149.943 -254.84 -56.0028 -384.853 -56.0028 -135.258 GPRESSURE: 18700 243.697 -138.678 -441.886 -118.356 -183.62 -167.724 -338.78 -162.114 -69.9262 PRESSAVG: 18700 -19.9597 -44.5772 4.44729 -44.5772 262.918 -79.1989 4.44729 -79.1989 -82.9973 GPRESSAVG: 18700 -20.8643 -43.4254 8.1172 -31.7338 262.39 -82.7262 14.3352 -76.3542 -78.9222 ENERGY: 18700 66.1170 141.1267 317.9187 0.0000 -32154.3475 3143.4358 0.0000 0.0000 5543.5752 -22942.1740 299.2870 -28485.7492 -22936.3802 299.3402 -41.3610 -3.2829 90901.4697 53.3202 54.2013 WRITING COORDINATES TO DCD FILE AT STEP 18750 PRESSURE: 18800 518.01 152.215 -281.687 152.215 25.0621 39.2603 -281.687 39.2603 354.35 GPRESSURE: 18800 540.988 343.182 -298.302 140.914 170.016 -119.312 -255.864 99.364 317.338 PRESSAVG: 18800 35.1527 100.47 -140.809 100.47 35.9482 56.5686 -140.809 56.5686 -82.1455 GPRESSAVG: 18800 39.5744 108.112 -131.961 94.7587 34.3152 44.9806 -145.646 58.0617 -85.2954 ENERGY: 18800 64.0496 140.6186 325.2659 0.0000 -32210.6813 3229.3520 0.0000 0.0000 5564.7000 -22886.6953 300.4275 -28451.3953 -22876.8722 297.7430 299.1405 342.7805 90838.5672 -3.6815 -3.8019 PRESSURE: 18900 432.321 27.5573 -133.458 27.5573 -263.632 202.679 -133.458 202.679 243.504 GPRESSURE: 18900 329.903 24.8485 -29.5992 -0.902682 -84.9546 48.7808 15.9479 254.013 261.161 PRESSAVG: 18900 -139.95 -94.0271 -77.2097 -94.0271 234.23 -9.36995 -77.2097 -9.36995 -24.9512 GPRESSAVG: 18900 -145.379 -103.359 -84.7313 -90.3735 244.65 4.37739 -71.3058 -9.7401 -29.6386 ENERGY: 18900 71.5571 130.1959 320.1351 0.0000 -32180.9864 3186.3005 0.0000 0.0000 5525.4585 -22947.3394 298.3089 -28472.7979 -22940.5071 296.7800 137.3976 168.7032 91028.1085 23.1095 23.2106 PRESSURE: 19000 495.68 112.758 -30.9186 112.758 113.752 172.59 -30.9186 172.59 -297.781 GPRESSURE: 19000 531.657 -74.1094 -67.1484 -64.8348 183.388 88.8879 -135.679 508.145 -301.17 PRESSAVG: 19000 14.1294 -68.4653 37.3744 -68.4653 -21.0396 12.6716 37.3744 12.6716 -19.7295 GPRESSAVG: 19000 23.3329 -64.5381 27.1004 -73.8692 -28.2809 10.7257 40.2402 8.71693 -22.5486 TIMING: 19000 CPU: 3640.63, 0.197976/step Wall: 4877.72, 0.291144/step, 38.981 hours remaining, 24.686874 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 19000 65.1310 133.4359 317.7016 0.0000 -32179.7254 3197.4388 0.0000 0.0000 5443.8032 -23022.2148 293.9005 -28466.0180 -23006.9896 296.6378 103.8834 137.9585 91173.9015 -8.8799 -9.1655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 19000 WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19100 385.777 66.1272 -236.433 66.1272 -155.127 -284.346 -236.433 -284.346 -32.8692 GPRESSURE: 19100 397.082 277.442 -217.733 28.7873 -13.45 -270.172 -305.463 -132.352 -63.3364 PRESSAVG: 19100 184.576 68.5765 -13.6526 68.5765 -35.6144 -134.482 -13.6526 -134.482 -131.303 GPRESSAVG: 19100 179.242 62.0185 -1.85844 71.2454 -33.0057 -127.146 -13.6934 -127.907 -126.716 ENERGY: 19100 51.1947 136.6504 313.6741 0.0000 -32183.0538 3199.5396 0.0000 0.0000 5550.4744 -22931.5206 299.6595 -28481.9950 -22927.3792 298.8893 65.9267 106.7650 91729.2784 5.8862 6.5065 PRESSURE: 19200 34.7288 419.733 -252.315 419.733 -138.691 247.807 -252.315 247.807 542.227 GPRESSURE: 19200 15.9047 377.666 -237.065 294.738 -8.27458 296.069 -238.853 211.658 474.795 PRESSAVG: 19200 188.411 131.123 -75.7765 131.123 -5.99123 -22.716 -75.7765 -22.716 -78.491 GPRESSAVG: 19200 189.295 138.133 -81.1779 135.139 -13.4559 -28.367 -74.6313 -30.6976 -74.5483 ENERGY: 19200 54.5152 152.8159 314.7946 0.0000 -32185.7165 3197.7237 0.0000 0.0000 5437.2915 -23028.5755 293.5489 -28465.8670 -23021.2466 298.1852 146.0883 160.8085 91384.5783 34.6429 33.7636 WRITING COORDINATES TO DCD FILE AT STEP 19250 PRESSURE: 19300 -137.178 479.18 338.389 479.18 -961.991 156.525 338.389 156.525 -432.857 GPRESSURE: 19300 -124.247 573.97 507.698 435.31 -882.644 112.915 197.496 281.01 -382.414 PRESSAVG: 19300 197.11 61.6049 -165.043 61.6049 -216.015 -109.302 -165.043 -109.302 24.6052 GPRESSAVG: 19300 192.652 57.2994 -152.62 50.2972 -209.348 -115.513 -169.96 -101.326 24.0679 ENERGY: 19300 56.1515 142.1549 323.2732 0.0000 -32109.9448 3056.1745 0.0000 0.0000 5560.5127 -22971.6780 300.2014 -28532.1907 -22961.2624 297.1740 -510.6751 -463.1017 92104.3487 1.9000 2.4573 PRESSURE: 19400 412.86 -70.8766 -16.9933 -70.8766 632.368 371.95 -16.9933 371.95 -84.0755 GPRESSURE: 19400 418.823 6.6734 160.098 -105.85 686.314 579.625 -84.6536 -20.789 -23.2146 PRESSAVG: 19400 248.995 44.2864 -8.29292 44.2864 -95.0977 201.034 -8.29292 201.034 -193.394 GPRESSAVG: 19400 255.937 47.0033 -12.2425 50.4418 -101.956 192.541 -1.36733 208.714 -195.942 ENERGY: 19400 53.4830 118.5719 323.9062 0.0000 -32319.1763 3254.9686 0.0000 0.0000 5520.7429 -23047.5037 298.0543 -28568.2466 -23035.5395 296.1381 320.3840 360.6407 91279.5663 -13.1658 -13.9868 PRESSURE: 19500 133.634 -450.402 198.782 -450.402 189.62 29.4506 198.782 29.4506 257.374 GPRESSURE: 19500 241.069 -574.371 127.186 -324.28 202.585 -7.78463 196.563 -51.0372 238.797 PRESSAVG: 19500 111.866 -86.4822 -21.7623 -86.4822 36.4914 -131.773 -21.7623 -131.773 -128.977 GPRESSAVG: 19500 103.131 -87.0992 -30.9625 -78.887 40.7661 -121.432 -20.9836 -143.711 -124.511 ENERGY: 19500 51.6714 127.2171 324.9441 0.0000 -32304.8548 3196.8265 0.0000 0.0000 5540.6293 -23063.5664 299.1279 -28604.1957 -23055.8602 295.8612 193.5426 227.4836 91018.3474 6.4601 6.4621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19500 WRITING COORDINATES TO DCD FILE AT STEP 19500 WRITING COORDINATES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19600 -40.23 -319.074 -493.945 -319.074 -348.779 -44.9747 -493.945 -44.9747 -214.052 GPRESSURE: 19600 17.2019 -293.187 -481.064 -379.909 -351.12 -133.267 -433.27 34.0797 -224.778 PRESSAVG: 19600 44.8571 58.7944 -158.139 58.7944 15.2361 18.898 -158.139 18.898 -84.1839 GPRESSAVG: 19600 49.2387 54.4756 -150.258 62.2449 19.2122 12.5955 -163.2 21.0999 -91.7934 ENERGY: 19600 55.5420 130.4004 316.1298 0.0000 -32215.8155 3091.9505 0.0000 0.0000 5595.8029 -23025.9899 302.1067 -28621.7929 -23014.5124 297.6841 -201.0202 -186.2320 91059.2893 -8.0303 -7.7808 PRESSURE: 19700 -219.889 103.949 -44.7479 103.949 -171.032 -225.78 -44.7479 -225.78 208.687 GPRESSURE: 19700 -144.993 140.836 -8.2065 -156.234 -51.2353 -262.981 184.167 -40.0537 175.036 PRESSAVG: 19700 -5.50502 -58.327 -26.9976 -58.327 141.495 -83.8027 -26.9976 -83.8027 -124.418 GPRESSAVG: 19700 -9.39226 -61.2374 -30.4689 -72.2083 141.554 -79.7036 -16.8869 -84.6024 -120.74 ENERGY: 19700 53.9589 124.2946 315.3799 0.0000 -31925.5468 3051.3428 0.0000 0.0000 5471.1324 -22909.4383 295.3759 -28380.5706 -22896.6272 295.5549 -60.7444 -7.0641 90838.9037 3.8572 3.8073 WRITING COORDINATES TO DCD FILE AT STEP 19750 PRESSURE: 19800 -171.799 -22.8254 166.685 -22.8254 -344.588 -409.433 166.685 -409.433 377.801 GPRESSURE: 19800 -104.858 96.6623 172.654 -17.2791 -280.046 -587.613 222.194 -264.212 422.234 PRESSAVG: 19800 -58.0396 -103.643 -115.325 -103.643 -104.439 -67.1289 -115.325 -67.1289 155.059 GPRESSAVG: 19800 -50.6841 -106.048 -115.077 -96.4443 -107.973 -81.1777 -121.176 -51.7393 147.933 ENERGY: 19800 58.0173 146.6692 317.6547 0.0000 -32000.9666 3092.0366 0.0000 0.0000 5472.0185 -22914.5702 295.4238 -28386.5888 -22901.8336 298.1827 -46.1954 12.4435 90835.2398 -2.4733 -3.5747 PRESSURE: 19900 265.717 319.289 40.018 319.289 105.466 -147.739 40.018 -147.739 160.152 GPRESSURE: 19900 236.989 188.734 277.008 313.067 343.644 -331.472 -42.625 -159.689 63.2037 PRESSAVG: 19900 130.407 120.953 211.916 120.953 -21.9812 -27.9286 211.916 -27.9286 -34.1848 GPRESSAVG: 19900 127.348 121.953 216.794 122.954 -21.7035 -14.2047 209.35 -37.588 -32.3514 ENERGY: 19900 53.5161 136.7654 313.8898 0.0000 -32119.5057 3193.6697 0.0000 0.0000 5561.7191 -22859.9457 300.2665 -28421.6648 -22842.2249 298.8760 177.1115 214.6122 91218.7093 24.7471 24.4312 PRESSURE: 20000 367.617 -350.502 -219.376 -350.502 -200.416 392.769 -219.376 392.769 395.745 GPRESSURE: 20000 344.33 -297.763 -85.2338 -336.124 -45.9994 337.04 -82.1036 343.991 381.874 PRESSAVG: 20000 69.9378 -196.195 -43.2273 -196.195 -76.4159 -149.499 -43.2273 -149.499 47.9448 GPRESSAVG: 20000 61.1482 -189.442 -48.4485 -203.562 -74.4135 -158.836 -33.4248 -148.807 54.4133 TIMING: 20000 CPU: 3835.57, 0.19494/step Wall: 5151.32, 0.273597/step, 36.5555 hours remaining, 24.369705 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 60.3504 128.2389 316.7822 0.0000 -32111.8676 3179.7362 0.0000 0.0000 5581.4036 -22845.3562 301.3293 -28426.7598 -22832.0835 299.6756 187.6488 226.7346 90959.4239 13.8222 13.7160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 20000 WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20100 -41.5576 -52.0375 -102.867 -52.0375 -569.966 -344.294 -102.867 -344.294 -186.013 GPRESSURE: 20100 1.44857 -82.3982 -63.3757 -108.89 -570.934 -365.269 -25.1922 -285.544 -137.005 PRESSAVG: 20100 -34.7617 -39.267 -41.7434 -39.267 -74.6416 10.2589 -41.7434 10.2589 111.808 GPRESSAVG: 20100 -32.6385 -34.7193 -34.853 -29.2331 -78.8866 17.5596 -51.9844 10.1081 112.117 ENERGY: 20100 63.3097 134.2777 321.4547 0.0000 -31921.3142 3048.4418 0.0000 0.0000 5539.0746 -22814.7556 299.0440 -28353.8303 -22800.4486 300.8958 -265.8456 -235.4967 91540.0132 0.8015 0.1972 LDB: ============= START OF LOAD BALANCING ============== 5188.3 LDB: ============== END OF LOAD BALANCING =============== 5188.3 LDB: ============= START OF LOAD BALANCING ============== 5198.62 LDB: TIME 5198.62 LOAD: AVG 9.36773 MAX 10.0467 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.8099 LDB: TIME 5198.62 LOAD: AVG 9.36773 MAX 9.83195 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.8099 LDB: ============== END OF LOAD BALANCING =============== 5198.62 PRESSURE: 20200 -417.392 490.471 27.16 490.471 67.6628 173.47 27.16 173.47 421.811 GPRESSURE: 20200 -345.794 241.2 68.6837 402.587 167.179 132.822 125.834 39.4415 342.614 PRESSAVG: 20200 57.6198 -48.8655 25.4585 -48.8655 -37.748 -49.5705 25.4585 -49.5705 -28.3097 GPRESSAVG: 20200 60.6427 -59.8688 29.6684 -50.3035 -40.7121 -43.2522 14.9801 -58.7635 -30.8352 ENERGY: 20200 68.9352 129.7125 316.7244 0.0000 -32090.6536 3192.2287 0.0000 0.0000 5584.6612 -22798.3917 301.5051 -28383.0529 -22786.7996 300.4263 24.0274 54.6663 91451.5215 -2.8126 -3.6349 WRITING COORDINATES TO DCD FILE AT STEP 20250 PRESSURE: 20300 -459.468 220.009 -298.198 220.009 -463.814 421.976 -298.198 421.976 550.171 GPRESSURE: 20300 -381.751 -31.1093 -161.372 380.31 -459.276 358.268 -340.456 407.846 525.418 PRESSAVG: 20300 -116.543 -45.7338 -124.315 -45.7338 -164.636 151.851 -124.315 151.851 154.888 GPRESSAVG: 20300 -115.171 -46.6278 -139.858 -37.0531 -162.593 160.091 -97.894 153.679 147.204 ENERGY: 20300 59.8136 149.9737 315.9307 0.0000 -32074.8467 3138.8290 0.0000 0.0000 5598.3289 -22811.9708 302.2430 -28410.2997 -22798.7276 300.1470 -124.3702 -105.2030 91816.5220 -42.0971 -43.5200 PRESSURE: 20400 442.335 -79.8848 298.225 -79.8848 -85.3479 -377.9 298.225 -377.9 125.361 GPRESSURE: 20400 446.288 -102.122 394.768 17.2013 -60.4137 -355.19 176.268 -276.643 202.726 PRESSAVG: 20400 48.8036 35.8157 -67.6901 35.8157 -181.022 -51.98 -67.6901 -51.98 95.8986 GPRESSAVG: 20400 42.5519 47.7184 -56.6581 28.5413 -185.462 -58.2535 -82.1812 -42.4877 101.492 ENERGY: 20400 47.7925 163.1111 314.5673 0.0000 -32053.2828 3167.9933 0.0000 0.0000 5537.2298 -22822.5889 298.9444 -28359.8187 -22813.4732 299.5833 160.7829 196.2002 91635.0452 -12.1067 -13.8062 PRESSURE: 20500 -163.398 201.69 103.93 201.69 -3.02525 423.397 103.93 423.397 73.9943 GPRESSURE: 20500 -232.568 53.7494 270.139 228.459 125.497 691.141 -101.328 146.867 129.169 PRESSAVG: 20500 94.0687 -131.545 -103.427 -131.545 -98.0197 -80.3206 -103.427 -80.3206 38.2236 GPRESSAVG: 20500 93.0057 -144.297 -101.435 -125.598 -89.517 -74.453 -111.406 -96.0675 34.1091 ENERGY: 20500 61.4494 153.8020 320.3081 0.0000 -32150.5868 3168.0414 0.0000 0.0000 5513.4180 -22933.5680 297.6588 -28446.9860 -22921.5908 300.8019 -30.8097 7.3663 91507.9309 11.4242 12.5326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20500 WRITING COORDINATES TO DCD FILE AT STEP 20500 WRITING COORDINATES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20600 237.867 -246.728 88.1104 -246.728 41.8454 23.8193 88.1104 23.8193 13.6813 GPRESSURE: 20600 327.699 -72.8871 50.1604 -245.552 -46.2107 -248.77 220.907 156.555 158.443 PRESSAVG: 20600 25.0355 -81.3015 40.8833 -81.3015 -3.50429 211.391 40.8833 211.391 31.2904 GPRESSAVG: 20600 32.9342 -80.492 35.397 -85.4907 -11.1111 202.154 50.8975 218.576 34.2293 ENERGY: 20600 56.3683 141.7086 313.7947 0.0000 -32307.1163 3237.1014 0.0000 0.0000 5532.0043 -23026.1389 298.6623 -28558.1432 -23012.0129 298.0111 97.7981 146.6440 91067.4058 17.6072 18.6841 PRESSURE: 20700 116.521 37.0362 -462.481 37.0362 156.74 57.8923 -462.481 57.8923 -41.6706 GPRESSURE: 20700 199.083 184.597 -360.445 73.8111 192.794 -83.6907 -487.008 189.704 -124.424 PRESSAVG: 20700 34.0566 7.37442 -3.16166 7.37442 11.0866 92.4021 -3.16166 92.4021 -23.6647 GPRESSAVG: 20700 25.4528 3.15484 -1.17747 8.57579 16.3583 109.004 -3.7055 75.8816 -22.0736 ENERGY: 20700 58.8886 148.6304 314.8734 0.0000 -32247.9483 3156.7627 0.0000 0.0000 5554.1071 -23014.6861 299.8556 -28568.7932 -23001.7660 298.4765 77.1971 89.1506 90761.1984 7.1595 6.5791 WRITING COORDINATES TO DCD FILE AT STEP 20750 PRESSURE: 20800 97.9383 -40.4607 57.9404 -40.4607 -1088.82 95.4956 57.9404 95.4956 -771.981 GPRESSURE: 20800 142.037 -175.983 -148.905 -18.9403 -1063.65 46.7361 145.785 143.275 -731.481 PRESSAVG: 20800 48.7576 34.9738 11.5768 34.9738 -86.5148 44.6682 11.5768 44.6682 7.72424 GPRESSAVG: 20800 48.8696 37.8375 6.06996 29.845 -83.8092 40.6991 9.97462 57.4377 4.44743 ENERGY: 20800 62.2413 147.9728 318.3394 0.0000 -32085.6036 3049.5526 0.0000 0.0000 5492.7539 -23014.7436 296.5432 -28507.4974 -23004.4561 297.2993 -587.6203 -551.0315 91660.1273 -10.0110 -10.1641 PRESSURE: 20900 -191.768 -191.417 -101.674 -191.417 -412.503 -233.337 -101.674 -233.337 -193.641 GPRESSURE: 20900 -79.3811 -217.553 9.55928 -112.541 -402.477 -181.397 96.7475 -262.45 -240.107 PRESSAVG: 20900 95.2267 57.6982 156.39 57.6982 74.5288 -76.9731 156.39 -76.9731 -126.896 GPRESSAVG: 20900 98.0121 60.1485 149.046 59.5464 70.442 -77.1542 154.894 -81.5688 -127.193 ENERGY: 20900 68.8203 130.1793 315.2065 0.0000 -32294.4130 3157.0043 0.0000 0.0000 5410.8206 -23212.3819 292.1198 -28623.2025 -23199.7525 296.7601 -265.9709 -240.6549 91096.3064 14.2866 13.7537 PRESSURE: 21000 495.153 163.042 -150.035 163.042 348.23 -286.752 -150.035 -286.752 422.289 GPRESSURE: 21000 498.332 361.151 -159.963 86.0188 459.263 -214.156 -246.774 -547.462 338.628 PRESSAVG: 21000 163.868 30.1891 101.217 30.1891 -66.0153 -151.952 101.217 -151.952 -30.6258 GPRESSAVG: 21000 158.015 45.1028 109.198 24.8061 -56.4104 -162.543 98.8701 -149.434 -35.4248 TIMING: 21000 CPU: 4036.51, 0.200941/step Wall: 5390.97, 0.239653/step, 31.9537 hours remaining, 24.585953 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21000 62.4082 138.9861 320.0010 0.0000 -32392.6996 3291.5540 0.0000 0.0000 5515.5245 -23064.2259 297.7726 -28579.7503 -23051.7402 296.6362 421.8907 432.0744 90631.0929 22.4089 22.0598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 21000 WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21100 -172.703 -163.872 -127.986 -163.872 236.485 353.7 -127.986 353.7 -326.142 GPRESSURE: 21100 -213.447 -128.069 -245.574 -131.746 219.864 157.851 -125.577 282.81 -149.337 PRESSAVG: 21100 34.884 33.8761 64.5942 33.8761 -96.4259 53.4741 64.5942 53.4741 26.3805 GPRESSAVG: 21100 40.708 23.0641 63.8064 35.049 -102.228 65.4098 68.6383 44.1084 28.3835 ENERGY: 21100 57.5822 143.7837 324.2545 0.0000 -32248.2262 3147.4367 0.0000 0.0000 5505.3298 -23069.8393 297.2222 -28575.1691 -23056.5405 298.8485 -87.4532 -47.6401 91070.4572 -11.7205 -11.0454 PRESSURE: 21200 446.642 74.1111 -155.192 74.1111 34.6918 10.8447 -155.192 10.8447 -20.4536 GPRESSURE: 21200 478.309 -194.287 -93.7084 174.391 64.4433 -42.4512 -301.768 105.02 -11.7762 PRESSAVG: 21200 149.687 -136.339 -70.757 -136.339 3.42779 -59.6315 -70.757 -59.6315 -163.701 GPRESSAVG: 21200 146.544 -141.222 -69.0068 -140.252 2.35357 -70.6325 -73.1642 -38.5095 -158.404 ENERGY: 21200 59.3743 127.9987 314.4533 0.0000 -32258.7787 3172.5369 0.0000 0.0000 5610.4403 -22973.9752 302.8969 -28584.4155 -22958.4398 297.7737 153.6267 176.9919 90518.4188 -3.5287 -3.1688 WRITING COORDINATES TO DCD FILE AT STEP 21250 PRESSURE: 21300 945.169 409.024 208.034 409.024 388.08 265.178 208.034 265.178 -65.895 GPRESSURE: 21300 871.084 461.237 216.904 435.476 505.332 197.603 367.99 378.031 -34.9797 PRESSAVG: 21300 67.1761 171.487 25.2582 171.487 -30.9905 105.205 25.2582 105.205 -124.689 GPRESSAVG: 21300 69.2547 178.076 24.9217 183.826 -31.547 115.74 31.3708 84.8835 -128.842 ENERGY: 21300 71.6155 132.1660 316.8279 0.0000 -32148.6276 3238.3879 0.0000 0.0000 5448.7761 -22940.8542 294.1690 -28389.6303 -22929.4072 298.4471 422.4515 447.1456 90248.8465 -29.5012 -30.3782 PRESSURE: 21400 -565.223 144.25 344.253 144.25 182.792 68.6052 344.253 68.6052 255.687 GPRESSURE: 21400 -538.749 380.495 366.729 60.1136 197.615 -8.14075 385.658 227.561 294.978 PRESSAVG: 21400 -1.02825 56.989 50.8998 56.989 36.5175 -89.2756 50.8998 -89.2756 55.3204 GPRESSAVG: 21400 3.51013 59.1748 41.9749 58.2136 35.7523 -87.8625 51.9858 -86.021 56.8724 ENERGY: 21400 58.2383 138.3572 314.7412 0.0000 -32114.2809 3089.8572 0.0000 0.0000 5512.5488 -23000.5381 297.6119 -28513.0869 -22986.9307 297.5883 -42.2481 -15.3853 90408.9677 30.2699 32.0450 PRESSURE: 21500 262.953 189.967 88.4322 189.967 -40.3989 -66.0083 88.4322 -66.0083 186.339 GPRESSURE: 21500 303.874 290.524 57.156 205.836 -71.2254 69.8625 124.081 -185.384 284.703 PRESSAVG: 21500 96.929 -18.659 -14.148 -18.659 -128.376 95.6642 -14.148 95.6642 -36.2454 GPRESSAVG: 21500 93.5579 -24.1337 -6.24581 -28.079 -124.427 95.4361 -26.4783 90.9496 -35.5986 ENERGY: 21500 54.4611 128.5373 319.8273 0.0000 -32058.0552 3074.3976 0.0000 0.0000 5537.1579 -22943.6741 298.9405 -28480.8320 -22929.0022 298.7504 136.2978 172.4508 90296.0612 -22.5641 -22.1558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21500 WRITING COORDINATES TO DCD FILE AT STEP 21500 WRITING COORDINATES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21600 358.387 520.595 -270.853 520.595 -58.7946 643.952 -270.853 643.952 339.088 GPRESSURE: 21600 409.872 461.472 -213.721 526.907 105.713 781.533 -302.334 670.024 236.042 PRESSAVG: 21600 58.9702 185.475 -113.993 185.475 45.0222 38.1213 -113.993 38.1213 -121.272 GPRESSAVG: 21600 54.6581 185.588 -116.259 190.785 49.8276 37.5024 -113.117 39.7867 -119.288 ENERGY: 21600 59.7250 136.6122 318.4390 0.0000 -32010.1936 3128.3431 0.0000 0.0000 5505.5891 -22861.4852 297.2362 -28367.0743 -22849.2062 299.7971 212.8937 250.5425 90263.4335 -5.7600 -4.9343 PRESSURE: 21700 -104.119 68.1505 74.4783 68.1505 -392.539 -210.903 74.4783 -210.903 592.059 GPRESSURE: 21700 66.7409 127.2 -93.7203 45.6535 -422.152 -68.1056 47.9245 -349.657 584.47 PRESSAVG: 21700 27.9616 109.216 -88.1541 109.216 -70.0286 -47.9003 -88.1541 -47.9003 102.621 GPRESSAVG: 21700 34.3713 103.229 -87.3693 108.609 -71.8372 -45.0018 -81.0284 -52.9698 97.9372 ENERGY: 21700 56.1499 138.9375 319.8770 0.0000 -31982.9702 3043.4433 0.0000 0.0000 5518.2288 -22906.3338 297.9186 -28424.5627 -22891.7573 299.4893 31.8002 76.3529 90284.8018 20.1847 20.1571 WRITING COORDINATES TO DCD FILE AT STEP 21750 PRESSURE: 21800 273.172 48.0747 212.82 48.0747 27.0337 407.166 212.82 407.166 139.679 GPRESSURE: 21800 315.199 173.694 167.096 -21.5705 94.6452 342.359 393.512 308.038 158.834 PRESSAVG: 21800 -183.201 104.075 -110.993 104.075 40.5695 162.725 -110.993 162.725 87.971 GPRESSAVG: 21800 -184.349 102.97 -103.787 100.908 36.2087 156.711 -116.697 165.599 90.2186 ENERGY: 21800 64.1502 132.2827 311.6269 0.0000 -32228.3900 3207.2644 0.0000 0.0000 5567.5704 -22945.4953 300.5824 -28513.0658 -22930.7156 299.4657 146.6282 189.5594 90787.2047 -18.2201 -19.3073 PRESSURE: 21900 -195.736 -27.329 61.5945 -27.329 -385.487 3.94889 61.5945 3.94889 65.6747 GPRESSURE: 21900 -199.752 -14.1907 126.606 -77.8804 -416.123 170.061 260.03 -0.785929 142.304 PRESSAVG: 21900 -93.9486 -84.817 27.506 -84.817 95.8481 69.8068 27.506 69.8068 80.9143 GPRESSAVG: 21900 -95.4511 -73.7243 21.8886 -82.6792 103.556 65.6801 30.5329 71.4901 76.2064 ENERGY: 21900 65.9654 143.0079 319.4865 0.0000 -32013.3868 3037.1512 0.0000 0.0000 5598.6053 -22849.1705 302.2579 -28447.7758 -22835.3198 298.7616 -171.8495 -157.8570 90904.4725 27.6046 28.1039 PRESSURE: 22000 -209.79 -67.6663 64.892 -67.6663 302.911 -326.776 64.892 -326.776 -722.81 GPRESSURE: 22000 -239.865 34.7607 -36.6555 -61.98 242.449 -318.568 213.692 -212.363 -546.603 PRESSAVG: 22000 46.2496 -30.6253 173.5 -30.6253 0.414444 -31.9989 173.5 -31.9989 21.1551 GPRESSAVG: 22000 53.7062 -34.0311 173.563 -30.7551 -3.71766 -37.8523 175.226 -32.1849 19.0362 TIMING: 22000 CPU: 4232.82, 0.196308/step Wall: 5635.17, 0.244196/step, 32.4916 hours remaining, 24.584946 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22000 59.5559 126.4629 318.8087 0.0000 -31877.4611 2983.8833 0.0000 0.0000 5555.6320 -22833.1185 299.9379 -28388.7504 -22814.8310 299.0935 -209.8964 -181.3396 91163.5633 22.6064 23.0082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 22000 WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22100 -29.3626 371.745 -99.077 371.745 183.839 364.489 -99.077 364.489 -555.766 GPRESSURE: 22100 11.4893 417.999 -307.377 389.941 207.266 296.167 -78.1732 370.808 -551.931 PRESSAVG: 22100 -4.3623 81.2582 39.9037 81.2582 -25.1332 72.1169 39.9037 72.1169 -5.71001 GPRESSAVG: 22100 -7.75228 83.7286 34.1572 81.4462 -29.9205 81.6643 35.3631 71.9746 -0.699896 ENERGY: 22100 60.3032 137.1175 327.4979 0.0000 -32076.2076 3099.6443 0.0000 0.0000 5536.8470 -22914.7977 298.9237 -28451.6447 -22899.4873 298.7635 -133.7633 -111.0586 91265.2134 -11.7352 -12.7909 LDB: ============= START OF LOAD BALANCING ============== 5668.88 LDB: ============== END OF LOAD BALANCING =============== 5668.88 LDB: ============= START OF LOAD BALANCING ============== 5682.31 LDB: TIME 5682.32 LOAD: AVG 11.6319 MAX 13.8867 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 3.512 LDB: TIME 5682.32 LOAD: AVG 11.6319 MAX 12.1787 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 3.512 LDB: ============== END OF LOAD BALANCING =============== 5682.32 PRESSURE: 22200 367.897 21.2504 120.214 21.2504 -79.8419 306.31 120.214 306.31 187.464 GPRESSURE: 22200 315.644 -62.4798 204.248 32.8127 -11.17 491.215 318.888 106.234 306.421 PRESSAVG: 22200 16.9602 140.037 74.5339 140.037 -115.81 -36.6866 74.5339 -36.6866 -12.8998 GPRESSAVG: 22200 14.9741 136.122 79.9388 144.025 -117.652 -33.5295 77.8784 -38.7597 -8.64308 ENERGY: 22200 51.2713 141.7254 317.9511 0.0000 -31961.7096 3143.3684 0.0000 0.0000 5443.7925 -22863.6008 293.8999 -28307.3933 -22855.8479 299.1284 158.5064 203.6315 91404.1961 -37.2498 -37.1069 WRITING COORDINATES TO DCD FILE AT STEP 22250 PRESSURE: 22300 219.76 220.623 84.9013 220.623 220.158 362.801 84.9013 362.801 -355.78 GPRESSURE: 22300 220.168 57.1754 -117.505 208.678 307.832 365.736 190.618 318.599 -380.544 PRESSAVG: 22300 130.253 151.958 -152.303 151.958 -199.371 175.405 -152.303 175.405 63.8364 GPRESSAVG: 22300 133.751 149.515 -145.286 146.069 -195.441 172.909 -151.177 170.128 54.3756 ENERGY: 22300 75.4619 135.6752 321.3280 0.0000 -32016.6416 3095.3755 0.0000 0.0000 5544.9973 -22843.8038 299.3638 -28388.8010 -22831.7966 299.6647 28.0460 49.1518 90659.5566 -1.7607 -2.4382 PRESSURE: 22400 -180.031 499.996 84.0662 499.996 -15.0059 -50.2172 84.0662 -50.2172 27.596 GPRESSURE: 22400 -41.2326 468.076 204.348 598.986 -13.9917 -235.632 -57.6769 -237.48 2.23012 PRESSAVG: 22400 258.995 274.443 7.89507 274.443 85.7902 -13.4564 7.89507 -13.4564 -247.31 GPRESSAVG: 22400 258.931 280.175 1.36624 276.6 81.4159 -12.5977 1.26939 -11.4 -242.326 ENERGY: 22400 58.9204 154.1856 313.9593 0.0000 -32035.7307 3093.3782 0.0000 0.0000 5467.7259 -22947.5613 295.1920 -28415.2872 -22935.5146 297.9095 -55.8135 -17.6647 90792.0579 32.4917 32.6738 PRESSURE: 22500 98.0822 -85.9101 -19.2194 -85.9101 -67.8848 -438.657 -19.2194 -438.657 412.591 GPRESSURE: 22500 103.964 -280.592 61.2581 143.951 35.0863 -376.828 -64.4644 -459.325 428.965 PRESSAVG: 22500 -92.7557 73.4065 -137.397 73.4065 -9.70074 19.8688 -137.397 19.8688 50.5845 GPRESSAVG: 22500 -89.0306 72.0157 -134.299 69.952 -8.75221 20.9958 -130.368 17.0615 44.5424 ENERGY: 22500 54.7444 138.5365 323.5049 0.0000 -32030.7370 3138.0302 0.0000 0.0000 5500.3791 -22875.5418 296.9549 -28375.9209 -22864.4944 299.8883 147.5962 189.3387 91250.4369 -17.2906 -17.7468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22500 WRITING COORDINATES TO DCD FILE AT STEP 22500 WRITING COORDINATES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22600 -1049.84 207.732 206.89 207.732 -439.868 -11.2723 206.89 -11.2723 -379.645 GPRESSURE: 22600 -1009.94 148.009 201.211 95.093 -431.43 27.8551 181.654 -83.0423 -385.125 PRESSAVG: 22600 20.3188 130.38 44.9411 130.38 -76.8211 60.6428 44.9411 60.6428 167.684 GPRESSAVG: 22600 13.4848 123.233 42.9465 131.688 -76.1323 66.0077 50.3404 57.5295 174.65 ENERGY: 22600 53.9165 134.9929 321.0916 0.0000 -31929.0655 2935.1587 0.0000 0.0000 5616.4831 -22867.4226 303.2231 -28483.9057 -22854.4878 300.1355 -623.1180 -608.8322 91628.4951 37.0606 37.3341 PRESSURE: 22700 -169.987 -277.467 207.919 -277.467 533.941 88.6221 207.919 88.6221 533.256 GPRESSURE: 22700 -65.5442 -423.825 290.635 -155.409 512.103 204.751 61.4347 135.336 565.32 PRESSAVG: 22700 -179.593 -22.164 -65.7519 -22.164 141.264 101.419 -65.7519 101.419 17.0041 GPRESSAVG: 22700 -171.143 -11.052 -61.1031 -27.1294 137.782 92.542 -83.7174 102.052 10.8936 ENERGY: 22700 64.4130 130.9499 319.9806 0.0000 -32013.8133 3204.1788 0.0000 0.0000 5600.1455 -22694.1454 302.3411 -28294.2910 -22690.0444 300.2704 299.0702 337.2930 91266.2881 -7.1084 -7.4891 WRITING COORDINATES TO DCD FILE AT STEP 22750 PRESSURE: 22800 316.412 -416.086 72.9737 -416.086 61.777 -377.244 72.9737 -377.244 533.38 GPRESSURE: 22800 507.693 -425.195 172.035 -294.668 55.0051 -436.412 -65.4796 -315.656 458.994 PRESSAVG: 22800 -39.5293 -154.014 45.4789 -154.014 -83.7044 -100.132 45.4789 -100.132 -11.084 GPRESSAVG: 22800 -44.8192 -159.203 46.4364 -157.184 -78.1466 -105.921 59.6625 -93.9889 -10.2094 ENERGY: 22800 59.9717 133.8372 318.9922 0.0000 -32110.5990 3214.1899 0.0000 0.0000 5623.7112 -22759.8969 303.6134 -28383.6080 -22740.5322 303.3911 303.8563 340.5641 91014.7770 -44.7726 -44.3917 PRESSURE: 22900 153.237 215.444 -40.9882 215.444 -102.55 -158.664 -40.9882 -158.664 -228.831 GPRESSURE: 22900 179.416 212.524 22.537 266.655 -108.872 -161.529 120.929 -252.396 -123.034 PRESSAVG: 22900 44.3526 -35.1215 -168.754 -35.1215 -53.7976 -101.338 -168.754 -101.338 65.3332 GPRESSAVG: 22900 38.018 -43.5304 -173.642 -16.479 -50.7381 -92.9403 -171.753 -101.697 63.1884 ENERGY: 22900 62.5042 134.1008 323.2305 0.0000 -31933.6411 3119.2740 0.0000 0.0000 5632.3597 -22662.1718 304.0803 -28294.5316 -22651.9156 304.6077 -59.3813 -17.4966 91820.7408 18.6294 16.8228 PRESSURE: 23000 -30.4498 -182.397 44.0463 -182.397 -231.045 -251.702 44.0463 -251.702 -118.806 GPRESSURE: 23000 -126.942 -165.085 -53.619 -309.022 -201.91 -29.4207 -82.0345 -335.474 2.75711 PRESSAVG: 23000 -149.747 -184.875 23.6364 -184.875 -7.02488 -83.4763 23.6364 -83.4763 203.141 GPRESSAVG: 23000 -148.362 -176.324 28.278 -187.077 -6.723 -81.5874 22.6673 -80.35 202.734 TIMING: 23000 CPU: 4404.66, 0.171839/step Wall: 5930.54, 0.295375/step, 39.2192 hours remaining, 22.470596 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23000 57.4648 124.0341 320.2218 0.0000 -31876.1445 3043.2884 0.0000 0.0000 5570.2317 -22760.9036 300.7261 -28331.1353 -22745.3565 302.0256 -126.7670 -108.6984 91684.7986 15.4566 15.8830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 23000 WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23100 623.494 96.0327 106.53 96.0327 -23.11 57.2533 106.53 57.2533 194.508 GPRESSURE: 23100 797.779 260.923 139.895 91.7823 -59.041 54.3764 -186.401 -7.96969 137.912 PRESSAVG: 23100 50.3483 -35.4048 -47.9695 -35.4048 196.502 40.5694 -47.9695 40.5694 -213.948 GPRESSAVG: 23100 49.8673 -35.9486 -50.2664 -44.6788 198.585 33.4786 -53.7498 34.9576 -215.775 ENERGY: 23100 60.7196 137.1169 320.1768 0.0000 -32142.3044 3219.2793 0.0000 0.0000 5622.3120 -22782.6998 303.5378 -28405.0118 -22774.9304 301.1935 264.9641 292.2169 91421.1968 10.9674 10.8923 PRESSURE: 23200 107.654 109.569 137.292 109.569 -274.923 320.666 137.292 320.666 372.199 GPRESSURE: 23200 151.349 295.968 67.8471 -48.6048 -179.404 324.066 95.6357 222.226 323.061 PRESSAVG: 23200 146.393 61.3142 100.903 61.3142 -102.285 37.2534 100.903 37.2534 72.1602 GPRESSAVG: 23200 143.767 61.8316 91.0281 64.3867 -102.656 43.915 114.913 35.4914 69.6454 ENERGY: 23200 61.3006 131.1352 318.4126 0.0000 -32153.9771 3186.3670 0.0000 0.0000 5617.4864 -22839.2752 303.2773 -28456.7616 -22825.3125 301.9665 68.3098 98.3352 91597.4776 38.7560 36.9186 WRITING COORDINATES TO DCD FILE AT STEP 23250 PRESSURE: 23300 -366.428 -376.871 -81.3304 -376.871 -28.2254 -233.516 -81.3304 -233.516 277.095 GPRESSURE: 23300 -404.037 -370.44 -50.5686 -395.074 53.066 -155.851 -42.7351 -397.201 339.789 PRESSAVG: 23300 -51.6972 -134.651 108.975 -134.651 106.388 -98.6802 108.975 -98.6802 1.03559 GPRESSAVG: 23300 -48.2596 -140.144 113.001 -134.315 99.2488 -87.7536 111.334 -108.016 4.64752 ENERGY: 23300 60.2368 130.9752 318.2234 0.0000 -31993.4933 3148.1198 0.0000 0.0000 5458.0461 -22877.8920 294.6694 -28335.9381 -22866.1412 300.7205 -39.1864 -3.7272 91693.5142 18.5754 18.5456 PRESSURE: 23400 223.804 18.6997 63.1863 18.6997 214.955 -207.176 63.1863 -207.176 -119.355 GPRESSURE: 23400 196.766 37.1556 131.155 -23.4374 195.324 -390.197 136.466 1.68481 32.2671 PRESSAVG: 23400 -138.794 -108.068 -26.478 -108.068 37.9487 19.172 -26.478 19.172 51.3625 GPRESSAVG: 23400 -133.581 -101.243 -22.2796 -115.484 40.2785 5.50767 -33.0117 38.2182 50.0651 ENERGY: 23400 65.0083 145.2167 316.2243 0.0000 -32122.7874 3199.7925 0.0000 0.0000 5579.6430 -22816.9026 301.2342 -28396.5455 -22807.8623 299.3659 106.4681 141.4525 91686.8791 -16.4941 -14.4126 PRESSURE: 23500 -43.6555 -13.4535 -321.445 -13.4535 -266.085 19.2377 -321.445 19.2377 343.481 GPRESSURE: 23500 -83.7333 -185.015 -399.189 105.488 -158.962 157.722 -336.998 68.95 392.719 PRESSAVG: 23500 6.82134 11.4486 68.0878 11.4486 -6.77477 127.28 68.0878 127.28 -59.8889 GPRESSAVG: 23500 -2.01849 7.90658 69.2769 15.6591 -6.35266 141.155 68.009 117.816 -55.0874 ENERGY: 23500 54.5170 139.3843 327.0807 0.0000 -32141.0159 3183.8612 0.0000 0.0000 5555.1285 -22881.0443 299.9107 -28436.1728 -22866.3495 300.8013 11.2471 50.0081 91970.1137 -19.9474 -21.1528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23500 WRITING COORDINATES TO DCD FILE AT STEP 23500 WRITING COORDINATES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23600 188.913 251.296 -241.258 251.296 -164.116 404.113 -241.258 404.113 -154.902 GPRESSURE: 23600 137.313 350.591 -397.743 302.848 -265.434 345.652 -38.132 408.186 46.0018 PRESSAVG: 23600 97.8818 -73.8845 5.99603 -73.8845 18.0835 95.748 5.99603 95.748 -58.0464 GPRESSAVG: 23600 101.352 -75.566 6.44113 -76.6508 13.559 91.4227 8.70295 98.7066 -53.622 ENERGY: 23600 60.6798 143.0949 325.4346 0.0000 -32140.8799 3158.9328 0.0000 0.0000 5533.0185 -22919.7192 298.7170 -28452.7378 -22911.0951 300.3826 -43.3686 -27.3731 91832.7013 19.3063 20.4296 PRESSURE: 23700 108.181 235.756 -30.7089 235.756 -496.727 6.21769 -30.7089 6.21769 -41.6088 GPRESSURE: 23700 53.0162 268.742 -74.5489 250.145 -422.408 181.547 116.161 -50.2127 47.5041 PRESSAVG: 23700 23.1631 62.7696 -110.055 62.7696 -144.039 84.5245 -110.055 84.5245 236.874 GPRESSAVG: 23700 21.3671 65.6118 -114.339 60.3549 -142.724 82.5613 -107.948 85.226 232.062 ENERGY: 23700 64.3744 118.2606 323.2422 0.0000 -32166.6913 3182.6073 0.0000 0.0000 5495.4021 -22982.8047 296.6862 -28478.2068 -22968.0548 300.6700 -143.3849 -107.2958 91780.5618 38.6662 36.9019 WRITING COORDINATES TO DCD FILE AT STEP 23750 PRESSURE: 23800 -481.825 424.702 248.014 424.702 -49.138 -164.068 248.014 -164.068 531.715 GPRESSURE: 23800 -365.119 326.445 117.664 515.044 73.7626 -144.347 298.083 -231.285 359.798 PRESSAVG: 23800 1.32574 -16.1375 165.199 -16.1375 -39.8275 91.6495 165.199 91.6495 -53.3386 GPRESSAVG: 23800 5.63766 -11.8549 171.727 -6.58007 -41.7815 92.2363 157.578 84.7787 -51.6977 ENERGY: 23800 52.6089 134.2104 319.5457 0.0000 -32157.3967 3162.6918 0.0000 0.0000 5599.0680 -22889.2719 302.2829 -28488.3399 -22873.2724 297.8405 0.2509 22.8137 91625.6536 -30.6134 -29.2805 PRESSURE: 23900 -132.573 86.6173 185.838 86.6173 67.6421 -114.848 185.838 -114.848 -31.1011 GPRESSURE: 23900 -44.3899 147.681 505.941 -2.85865 -5.42828 16.1135 24.6788 -165.423 84.2348 PRESSAVG: 23900 -73.6701 147.122 4.99992 147.122 -234.939 -263.55 4.99992 -263.55 289.571 GPRESSAVG: 23900 -79.0615 143.032 -8.38737 133.816 -228.811 -264.206 11.5095 -258.634 284.944 ENERGY: 23900 73.6680 120.1339 321.8264 0.0000 -32148.1484 3159.0431 0.0000 0.0000 5525.6064 -22947.8705 298.3169 -28473.4769 -22929.6755 299.0864 -32.0106 11.4722 91044.8277 -6.3460 -7.6430 PRESSURE: 24000 -216.651 658.335 132.441 658.335 -664.596 -86.8801 132.441 -86.8801 -47.1562 GPRESSURE: 24000 -171.342 585.914 261.02 584.989 -451.07 47.0042 40.3725 -94.2977 -166.883 PRESSAVG: 24000 135.809 -14.8406 192.808 -14.8406 -72.5397 -34.0863 192.808 -34.0863 2.00627 GPRESSAVG: 24000 141.213 -6.29739 208.951 -18.5744 -72.8032 -31.3885 183.556 -35.8911 -1.1238 TIMING: 24000 CPU: 4572.33, 0.167666/step Wall: 6240.07, 0.309524/step, 41.0119 hours remaining, 22.471695 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24000 59.6095 130.2994 322.9655 0.0000 -32114.0323 3050.5699 0.0000 0.0000 5641.0532 -22909.5348 304.5496 -28550.5880 -22892.6480 298.4177 -309.4675 -263.0980 91200.4203 21.7586 22.4288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 24000 WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24100 -461.358 -168.169 223.04 -168.169 -213.313 7.73709 223.04 7.73709 -24.5891 GPRESSURE: 24100 -442.439 -211.501 241.741 -356.659 -154.932 124.756 437.919 -168.356 42.8991 PRESSAVG: 24100 -98.6594 20.1989 261.681 20.1989 -61.8379 -89.1273 261.681 -89.1273 72.7172 GPRESSAVG: 24100 -99.444 15.2934 251.213 24.158 -67.6485 -86.1649 264.423 -85.7562 80.3651 ENERGY: 24100 73.7897 130.2778 324.4503 0.0000 -32149.7406 3142.9238 0.0000 0.0000 5563.4795 -22914.8195 300.3616 -28478.2990 -22899.5527 302.3739 -233.0865 -184.8239 91386.9825 -29.2600 -28.9091 LDB: ============= START OF LOAD BALANCING ============== 6279.9 LDB: ============== END OF LOAD BALANCING =============== 6279.9 LDB: ============= START OF LOAD BALANCING ============== 6291.16 LDB: TIME 6291.16 LOAD: AVG 9.56409 MAX 11.0289 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.23901 LDB: TIME 6291.16 LOAD: AVG 9.56409 MAX 10.0224 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.23901 LDB: ============== END OF LOAD BALANCING =============== 6291.17 PRESSURE: 24200 337.851 89.5986 103.644 89.5986 586.81 114.908 103.644 114.908 743.827 GPRESSURE: 24200 450.369 138.085 211.481 8.85194 607.461 284.847 114.736 27.9475 727.31 PRESSAVG: 24200 23.2789 61.7295 193.311 61.7295 0.435934 92.8942 193.311 92.8942 59.4829 GPRESSAVG: 24200 27.9939 64.8189 192.899 68.1299 -4.27738 90.9233 188.874 96.3725 57.6324 ENERGY: 24200 56.6623 142.4859 320.8793 0.0000 -32224.6544 3290.0182 0.0000 0.0000 5389.8490 -23024.7597 290.9876 -28414.6087 -23011.2896 297.4927 556.1628 595.0469 90785.9787 27.7326 27.1163 WRITING COORDINATES TO DCD FILE AT STEP 24250 PRESSURE: 24300 -426.98 96.1502 -200.08 96.1502 30.1906 -401.815 -200.08 -401.815 -139.131 GPRESSURE: 24300 -441.326 73.6754 50.9724 260.722 83.1745 -324.918 -285.319 -540.289 -38.5642 PRESSAVG: 24300 47.7792 256.376 33.3976 256.376 -96.348 -82.6335 33.3976 -82.6335 70.6368 GPRESSAVG: 24300 43.3999 260.43 47.5459 258.363 -92.6331 -83.2897 30.7216 -97.5293 72.2393 ENERGY: 24300 54.9169 143.5592 323.7806 0.0000 -32213.7293 3114.9295 0.0000 0.0000 5472.2436 -23104.2996 295.4359 -28576.5432 -23090.5411 295.8424 -178.6402 -132.2385 90783.0576 7.3560 7.6687 PRESSURE: 24400 565.801 405.054 78.4274 405.054 428.8 -298.315 78.4274 -298.315 377.151 GPRESSURE: 24400 622.53 370.323 117.212 373.858 546.253 -404.224 -62.8452 -185.652 345.775 PRESSAVG: 24400 -11.0512 196.66 60.7258 196.66 -28.6085 -98.1775 60.7258 -98.1775 29.1686 GPRESSAVG: 24400 -5.79433 194.646 50.8425 181.35 -32.7611 -104.961 56.3992 -80.7735 26.6951 ENERGY: 24400 61.7702 143.7545 321.6567 0.0000 -32398.5199 3290.7147 0.0000 0.0000 5518.6442 -23061.9795 297.9410 -28580.6238 -23048.3792 295.8271 457.2506 504.8525 90591.7554 -3.4970 -3.9534 PRESSURE: 24500 44.2158 -116.604 109.323 -116.604 79.5863 -305.656 109.323 -305.656 77.6352 GPRESSURE: 24500 151.704 -204.306 65.4859 -28.7606 14.4552 -294.642 244.271 -242.46 161.862 PRESSAVG: 24500 -34.5097 68.9825 -78.6504 68.9825 21.1996 19.8478 -78.6504 19.8478 43.2818 GPRESSAVG: 24500 -37.3751 68.7157 -82.6251 78.093 24.9459 29.1042 -67.2066 10.5261 39.7274 ENERGY: 24500 55.8477 132.8097 321.3292 0.0000 -32385.6130 3238.0127 0.0000 0.0000 5436.2963 -23201.3175 293.4952 -28637.6137 -23185.9951 295.3769 67.1458 109.3404 91047.7864 9.9905 9.0994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24500 WRITING COORDINATES TO DCD FILE AT STEP 24500 WRITING COORDINATES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24600 194.457 -76.5305 387.893 -76.5305 714.778 208.394 387.893 208.394 170.553 GPRESSURE: 24600 244.639 -16.2801 386.619 -106.143 651.709 18.1809 243.269 253.716 283.15 PRESSAVG: 24600 -44.0761 104.685 -6.29021 104.685 162.524 -57.5418 -6.29021 -57.5418 -63.7579 GPRESSAVG: 24600 -46.2822 98.6548 -4.35214 115.018 155.738 -72.2975 -8.35331 -61.1326 -54.2882 ENERGY: 24600 65.9474 135.9274 319.4716 0.0000 -32344.3466 3290.3186 0.0000 0.0000 5526.4972 -23006.1843 298.3650 -28532.6815 -22996.8794 295.8791 359.9295 393.1661 90676.7203 18.2301 18.3891 PRESSURE: 24700 285.772 192.983 113.492 192.983 -127.349 62.2676 113.492 62.2676 423.025 GPRESSURE: 24700 292.334 246.122 76.3121 36.7811 -74.5596 319.109 310.255 -22.3305 402.679 PRESSAVG: 24700 220.919 104.919 136.04 104.919 -84.4157 85.8415 136.04 85.8415 -231.199 GPRESSAVG: 24700 227.899 115.154 126.719 96.7899 -85.1366 94.7691 133.863 93.0974 -235.825 ENERGY: 24700 56.1888 129.3410 321.4930 0.0000 -32282.5788 3225.9511 0.0000 0.0000 5549.0656 -23000.5393 299.5834 -28549.6049 -22983.5090 297.2104 193.8159 206.8181 91066.0187 -31.5653 -31.0211 WRITING COORDINATES TO DCD FILE AT STEP 24750 PRESSURE: 24800 -144.354 43.2778 -323.964 43.2778 403.506 162.712 -323.964 162.712 105.548 GPRESSURE: 24800 -0.735066 129.465 -359.477 88.7154 323.431 250.783 -188.297 50.5118 155.528 PRESSAVG: 24800 27.7376 -35.6109 -28.2356 -35.6109 -59.1684 -62.6706 -28.2356 -62.6706 51.7626 GPRESSAVG: 24800 23.2718 -30.4462 -25.4187 -34.5107 -62.867 -56.7812 -21.0554 -78.7755 59.5699 ENERGY: 24800 54.4421 134.9350 320.5837 0.0000 -32156.0093 3140.6449 0.0000 0.0000 5530.1722 -22975.2313 298.5634 -28505.4035 -22966.7624 297.5042 121.5669 159.4080 91390.1405 6.7773 6.6582 PRESSURE: 24900 -245.61 153.144 -114.759 153.144 -401.392 -457.097 -114.759 -457.097 -350.619 GPRESSURE: 24900 -148.206 96.4605 -147.689 165.044 -445.227 -499.603 94.3186 -245.465 -292.628 PRESSAVG: 24900 279.384 -0.754382 80.9656 -0.754382 -250.835 -101.036 80.9656 -101.036 -92.2035 GPRESSAVG: 24900 277.84 -0.869392 85.8762 -13.6096 -252.213 -108.023 79.5721 -83.8016 -92.6604 ENERGY: 24900 59.2155 127.6736 327.0227 0.0000 -32123.6540 3086.3170 0.0000 0.0000 5520.0749 -23003.3502 298.0182 -28523.4252 -22989.7972 296.6009 -332.5403 -295.3539 91543.9742 -21.2182 -22.3442 PRESSURE: 25000 -7.43061 -222.092 98.0711 -222.092 232.694 -194.833 98.0711 -194.833 281.06 GPRESSURE: 25000 -17.1418 -102.632 258.557 -200.11 215.778 -270.624 -52.3245 -211.812 355.6 PRESSAVG: 25000 66.6098 48.6595 -112.951 48.6595 -140.74 -247.616 -112.951 -247.616 53.8549 GPRESSAVG: 25000 68.4227 37.5459 -110.474 54.2034 -134.835 -249.162 -114.893 -257.736 47.0666 TIMING: 25000 CPU: 4747.94, 0.175619/step Wall: 6488.97, 0.248905/step, 32.9107 hours remaining, 23.585800 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25000 63.0980 156.5191 322.0004 0.0000 -32297.5362 3214.1903 0.0000 0.0000 5530.9868 -23010.7416 298.6074 -28541.7283 -23004.3342 297.0486 168.7743 184.7454 90844.6303 -6.7585 -6.4486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 25000 WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25100 132.813 16.4629 92.1225 16.4629 -224.353 -194.315 92.1225 -194.315 17.1764 GPRESSURE: 25100 166.116 31.6955 101.204 126.944 -319.115 -268.156 10.0631 -426.074 215.282 PRESSAVG: 25100 -49.3061 4.11841 -131.485 4.11841 37.7688 -71.605 -131.485 -71.605 20.0341 GPRESSAVG: 25100 -50.733 10.9181 -129.751 11.0643 34.7934 -61.4342 -134.476 -75.1464 19.061 ENERGY: 25100 59.6016 156.4655 320.0469 0.0000 -32227.3886 3165.8718 0.0000 0.0000 5480.3514 -23045.0515 295.8736 -28525.4029 -23033.7936 297.2502 -24.7880 20.7608 91021.3996 2.8323 1.0405 PRESSURE: 25200 -688.45 -227.458 -377.46 -227.458 423.164 -412.227 -377.46 -412.227 144.084 GPRESSURE: 25200 -610.614 -247.01 -296.452 55.1631 415.399 -500.563 -311.377 -487.934 199.447 PRESSAVG: 25200 136.315 58.9308 -223.043 58.9308 73.5381 -135.618 -223.043 -135.618 -136.083 GPRESSAVG: 25200 138.255 51.5047 -230.428 66.2302 73.9004 -149.068 -216.948 -127.35 -134.225 ENERGY: 25200 64.8750 139.2989 322.4947 0.0000 -32317.4548 3194.5398 0.0000 0.0000 5550.4526 -23045.7938 299.6583 -28596.2464 -23033.9371 297.0972 -40.4006 1.4108 91109.7708 24.5899 25.9767 WRITING COORDINATES TO DCD FILE AT STEP 25250 PRESSURE: 25300 79.5043 -124.872 24.8425 -124.872 -500.348 -372.415 24.8425 -372.415 -635.148 GPRESSURE: 25300 157.794 21.1868 -262.144 -60.3656 -479.316 -182.69 128.495 -359.33 -610.12 PRESSAVG: 25300 88.6212 -122.591 -280.438 -122.591 -76.4571 -17.8872 -280.438 -17.8872 -22.7566 GPRESSAVG: 25300 87.3442 -116.962 -273.277 -127.068 -80.139 -10.6928 -281.564 -21.0187 -18.5463 ENERGY: 25300 55.2481 149.3698 321.1888 0.0000 -32163.7143 3068.4708 0.0000 0.0000 5467.4880 -23101.9488 295.1792 -28569.4368 -23084.0134 296.3744 -351.9973 -310.5474 91068.5565 -3.5308 -3.7804 PRESSURE: 25400 116.274 -63.6799 -327.723 -63.6799 -275.914 10.4534 -327.723 10.4534 155.282 GPRESSURE: 25400 51.5251 47.4023 -312.287 -43.6602 -130.715 -77.6175 -399.043 92.5852 184.386 PRESSAVG: 25400 -29.3103 128.482 -6.25615 128.482 -23.2913 42.4757 -6.25615 42.4757 -8.90519 GPRESSAVG: 25400 -38.5627 130.583 -12.8203 123.519 -14.7092 43.6899 1.12944 42.963 -7.99815 ENERGY: 25400 56.8089 166.8975 319.2781 0.0000 -32163.0576 3121.4720 0.0000 0.0000 5454.3624 -23044.2387 294.4705 -28498.6010 -23030.9039 297.1674 -1.4527 35.0655 90751.7852 -20.5023 -20.4233 PRESSURE: 25500 -74.1247 -262.522 -337.945 -262.522 276.468 -269.786 -337.945 -269.786 -244.606 GPRESSURE: 25500 -68.7823 -228.585 -258.815 -208.133 322.82 -211.509 -247.575 -323.537 -183.181 PRESSAVG: 25500 -17.6096 -120.994 -25.7187 -120.994 61.1749 -11.9488 -25.7187 -11.9488 13.2897 GPRESSAVG: 25500 -7.29282 -135.802 -14.8106 -111.797 54.063 -11.4549 -35.8322 -16.9922 10.0786 ENERGY: 25500 75.2121 139.0293 315.9655 0.0000 -32266.2779 3211.8985 0.0000 0.0000 5581.4810 -22942.6915 301.3334 -28524.1725 -22923.0526 298.5157 -14.0874 23.6186 90634.6161 18.9517 18.9496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25500 WRITING COORDINATES TO DCD FILE AT STEP 25500 WRITING COORDINATES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25600 646.309 -258.524 46.2932 -258.524 618.845 -101.423 46.2932 -101.423 -89.8485 GPRESSURE: 25600 652.454 -154.108 -30.737 -293.637 669.423 -71.4044 -57.7595 1.46541 -79.6536 PRESSAVG: 25600 -259.269 -64.4285 -3.14069 -64.4285 194.817 88.4852 -3.14069 88.4852 34.1359 GPRESSAVG: 25600 -259.505 -51.2714 -12.8404 -79.2589 191.496 93.5887 1.73946 95.3413 34.8517 ENERGY: 25600 70.0340 137.1930 316.8583 0.0000 -32287.2415 3230.9899 0.0000 0.0000 5589.1421 -22943.0242 301.7470 -28532.1663 -22927.7389 299.5188 391.7685 414.0746 90244.8747 -10.1053 -11.0524 PRESSURE: 25700 -43.6695 -196.884 50.8382 -196.884 -115.325 -440.247 50.8382 -440.247 -23.3101 GPRESSURE: 25700 23.0928 -170.604 80.4081 -105.515 -110.176 -349.794 8.81722 -541.127 17.2452 PRESSAVG: 25700 82.7774 8.06128 64.3514 8.06128 -126.376 -70.9462 64.3514 -70.9462 -12.4651 GPRESSAVG: 25700 79.6348 0.124872 47.9454 13.7851 -124.526 -77.553 73.6416 -75.6407 -7.64142 ENERGY: 25700 58.9964 133.7634 314.8006 0.0000 -32101.0060 3096.2200 0.0000 0.0000 5553.9195 -22943.3061 299.8455 -28497.2256 -22931.0085 299.3553 -60.7682 -23.2792 90743.2275 -18.6880 -17.5107 WRITING COORDINATES TO DCD FILE AT STEP 25750 PRESSURE: 25800 28.0678 -354.847 -56.6392 -354.847 -390.052 -148.803 -56.6392 -148.803 -233.602 GPRESSURE: 25800 -64.0534 -401.965 -43.3129 -427.286 -132.637 -183.339 -83.3475 -139.746 -265.728 PRESSAVG: 25800 54.7026 -12.661 9.52256 -12.661 1.49697 -196.561 9.52256 -196.561 -71.436 GPRESSAVG: 25800 55.7395 2.50808 34.2912 -22.864 4.79254 -189.195 1.03352 -196.752 -77.617 ENERGY: 25800 62.3864 129.2629 313.7672 0.0000 -32217.3480 3140.4564 0.0000 0.0000 5578.3767 -22993.0983 301.1658 -28571.4750 -22982.8459 297.9939 -198.5285 -154.1394 90963.7093 -5.0788 -5.6950 PRESSURE: 25900 182.961 92.9973 -11.6198 92.9973 -277.362 -270.436 -11.6198 -270.436 -799.777 GPRESSURE: 25900 82.5854 56.8834 34.9932 54.7419 -50.4699 -205.897 -31.0434 -338.165 -844.362 PRESSAVG: 25900 123.735 -37.7534 -75.52 -37.7534 -100.121 -0.157703 -75.52 -0.157703 165.505 GPRESSAVG: 25900 119.747 -46.3026 -74.558 -21.749 -95.7183 1.73228 -76.534 2.29295 164.09 ENERGY: 25900 52.6481 149.1879 317.3070 0.0000 -31995.9347 3051.1537 0.0000 0.0000 5500.6082 -22925.0298 296.9673 -28425.6379 -22909.9305 298.0628 -298.0591 -270.7488 91743.3677 63.0396 62.7062 PRESSURE: 26000 -539.755 -562.263 -151.279 -562.263 172.384 -57.5007 -151.279 -57.5007 33.1687 GPRESSURE: 26000 -481.173 -634.11 -46.0253 -387.931 167.003 -62.0433 61.336 -205.047 39.9537 PRESSAVG: 26000 -143.162 -42.2141 62.3915 -42.2141 0.66978 65.822 62.3915 65.822 112.966 GPRESSAVG: 26000 -138.592 -41.7427 63.7343 -44.8077 -6.56088 59.3593 68.3353 57.81 116.115 TIMING: 26000 CPU: 4925.3, 0.177359/step Wall: 6708.79, 0.219817/step, 29.0037 hours remaining, 23.612106 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26000 57.1784 147.7784 320.6433 0.0000 -32113.0013 3170.4733 0.0000 0.0000 5384.2407 -23032.6871 290.6848 -28416.9278 -23023.6319 295.2776 -111.4008 -91.4053 91742.9749 -9.8420 -9.6793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 26000 WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26100 -532.142 415.234 151.183 415.234 203.097 56.5848 151.183 56.5848 11.2065 GPRESSURE: 26100 -525.018 314.228 210.018 523.187 233.354 33.4318 -118.953 103.473 13.3091 PRESSAVG: 26100 -69.6549 5.54356 -84.1251 5.54356 73.9224 78.5133 -84.1251 78.5133 12.7426 GPRESSAVG: 26100 -69.4707 13.7366 -92.1291 -1.81553 83.4384 74.307 -83.424 84.9257 8.39501 ENERGY: 26100 66.4217 131.8002 316.1748 0.0000 -31971.5197 3096.2155 0.0000 0.0000 5537.7260 -22823.1815 298.9712 -28360.9075 -22806.1896 298.3971 -105.9459 -92.7852 91612.9054 5.6700 7.4542 LDB: ============= START OF LOAD BALANCING ============== 6737.83 LDB: ============== END OF LOAD BALANCING =============== 6737.83 LDB: ============= START OF LOAD BALANCING ============== 6747.8 LDB: TIME 6747.8 LOAD: AVG 9.14699 MAX 9.25032 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.9841 LDB: TIME 6747.8 LOAD: AVG 9.14699 MAX 9.25032 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.9841 LDB: ============== END OF LOAD BALANCING =============== 6747.8 PRESSURE: 26200 -20.9306 211.731 261.734 211.731 1229.61 178.546 261.734 178.546 399.458 GPRESSURE: 26200 139.832 271.519 45.7969 131.143 1178.15 149.123 186.663 189.147 346.122 PRESSAVG: 26200 -122.939 76.1622 27.0004 76.1622 93.5114 -30.7417 27.0004 -30.7417 -15.2467 GPRESSAVG: 26200 -124.144 68.893 36.0369 84.8373 92.602 -32.4441 14.2548 -19.3239 -11.4254 ENERGY: 26200 62.0016 125.1683 315.8888 0.0000 -32241.9257 3337.6417 0.0000 0.0000 5586.7123 -22814.5130 301.6159 -28401.2253 -22801.5073 299.6056 536.0449 554.7022 91494.7466 -14.8915 -14.3223 WRITING COORDINATES TO DCD FILE AT STEP 26250 PRESSURE: 26300 502.844 -5.09416 -215.025 -5.09416 -88.7674 320.803 -215.025 320.803 -274.978 GPRESSURE: 26300 519.795 -62.3074 -158.672 -48.3408 -78.229 435.694 -269.716 331.282 -219.535 PRESSAVG: 26300 82.231 -196.098 -136.171 -196.098 19.0677 69.7103 -136.171 69.7103 -35.6613 GPRESSAVG: 26300 84.8353 -191.705 -139.345 -207.14 19.7009 72.8552 -126.271 61.2341 -41.3756 ENERGY: 26300 67.0357 134.4615 319.4727 0.0000 -32090.7001 3210.1641 0.0000 0.0000 5539.2498 -22820.3163 299.0535 -28359.5660 -22806.3474 300.0241 46.3662 74.0103 91928.0907 21.8791 21.0535 PRESSURE: 26400 456.656 22.8568 307.455 22.8568 389.076 193.863 307.455 193.863 -321.491 GPRESSURE: 26400 378.813 21.6448 69.0138 -85.7349 563.134 375.13 466.951 10.935 -308.13 PRESSAVG: 26400 14.5567 -95.2584 -88.3845 -95.2584 -83.9872 263.774 -88.3845 263.774 7.1277 GPRESSAVG: 26400 8.85265 -85.5888 -94.0061 -91.5502 -82.8337 275.095 -91.1042 261.348 9.69797 ENERGY: 26400 54.2169 135.5211 313.3345 0.0000 -32118.5950 3244.7164 0.0000 0.0000 5563.6034 -22807.2027 300.3683 -28370.8062 -22793.8793 301.0639 174.7474 211.2724 91858.8659 -20.7676 -21.4277 PRESSURE: 26500 -233.96 13.5781 -93.0397 13.5781 281.363 -26.3766 -93.0397 -26.3766 134.797 GPRESSURE: 26500 -241.845 174.071 -205.023 -132.708 316.47 48.0168 40.0832 -35.5079 195.254 PRESSAVG: 26500 99.2354 -164.002 -58.9368 -164.002 -125.24 -38.5903 -58.9368 -38.5903 14.6713 GPRESSAVG: 26500 101.505 -178.026 -58.3091 -155.808 -124.945 -40.6912 -51.2388 -32.837 13.5355 ENERGY: 26500 52.2834 149.4480 312.8684 0.0000 -31946.9525 3152.5554 0.0000 0.0000 5531.0111 -22748.7862 298.6087 -28279.7973 -22733.6268 299.4570 60.7332 89.9599 91901.2011 -3.7778 -3.3013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26500 WRITING COORDINATES TO DCD FILE AT STEP 26500 WRITING COORDINATES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26600 62.9234 -211.423 -190.167 -211.423 -258.335 -408.564 -190.167 -408.564 2.77974 GPRESSURE: 26600 53.6501 9.74661 -457.656 -222.451 -214.49 -414.383 -228.918 -316.165 46.9874 PRESSAVG: 26600 154.233 216.833 -59.0595 216.833 -95.1575 -95.3038 -59.0595 -95.3038 -41.8571 GPRESSAVG: 26600 148.884 227.14 -60.2475 212.278 -91.8019 -91.2103 -65.34 -88.9987 -37.1112 ENERGY: 26600 51.2189 132.4656 312.7266 0.0000 -31965.7225 3123.7340 0.0000 0.0000 5502.3890 -22843.1885 297.0634 -28345.5775 -22831.1584 297.3868 -64.2105 -37.9507 91617.1035 5.7393 6.6568 PRESSURE: 26700 -699.896 119.721 -159.218 119.721 -236.845 -11.4372 -159.218 -11.4372 266.55 GPRESSURE: 26700 -669.226 281.626 -49.6451 22.3117 -111.983 -46.7893 -24.4929 61.6995 209.705 PRESSAVG: 26700 -13.1406 50.2999 -113.719 50.2999 -7.27565 72.9488 -113.719 72.9488 55.6731 GPRESSAVG: 26700 -10.5706 48.1074 -108.433 51.4905 -10.0636 64.2058 -113.106 68.1342 57.1882 ENERGY: 26700 64.0724 113.6470 314.9826 0.0000 -31952.0212 3110.3128 0.0000 0.0000 5509.1785 -22839.8279 297.4300 -28349.0064 -22829.2360 298.4847 -223.3971 -190.5014 92219.3396 11.7523 12.1847 WRITING COORDINATES TO DCD FILE AT STEP 26750 PRESSURE: 26800 264.777 428.675 353.302 428.675 422.505 -213.55 353.302 -213.55 -175.253 GPRESSURE: 26800 441.899 483.881 288.037 288.128 311.972 -234.89 403.203 -159.157 -177.607 PRESSAVG: 26800 -200.048 194.428 117.043 194.428 151.022 -96.3001 117.043 -96.3001 -42.5896 GPRESSAVG: 26800 -202.65 190.843 129.032 188.143 151.397 -92.6873 110.073 -97.4426 -38.7871 ENERGY: 26800 63.3905 138.5844 312.3999 0.0000 -32074.9859 3184.4655 0.0000 0.0000 5504.8205 -22871.3251 297.1947 -28376.1456 -22864.7566 302.0924 170.6762 192.0880 91668.7522 -30.5386 -30.0131 PRESSURE: 26900 147.838 62.9132 -1.70731 62.9132 -33.3552 -201.483 -1.70731 -201.483 -183.842 GPRESSURE: 26900 226.609 24.4936 122.617 37.8912 60.1104 -153.17 -108.406 -205.661 -246.533 PRESSAVG: 26900 -14.4295 -3.95197 83.7251 -3.95197 13.7585 -70.8339 83.7251 -70.8339 -47.7899 GPRESSAVG: 26900 -8.99297 -7.65709 78.201 -5.10324 12.4521 -69.9141 86.0366 -63.1213 -56.1433 ENERGY: 26900 67.6578 144.8693 311.1172 0.0000 -32144.8222 3211.1206 0.0000 0.0000 5534.4241 -22875.6332 298.7929 -28410.0573 -22862.5815 300.9608 -23.1197 13.3953 91900.0336 -16.1537 -17.5614 PRESSURE: 27000 -174.503 96.2167 -358.322 96.2167 513.16 -378.039 -358.322 -378.039 409.197 GPRESSURE: 27000 -212.403 273.15 -335.4 175.914 565.696 -180.661 -302.624 -413.736 500.357 PRESSAVG: 27000 -123.166 -11.9815 124.682 -11.9815 134.079 -49.4758 124.682 -49.4758 6.56545 GPRESSAVG: 27000 -121.299 -3.45751 122.863 -8.89238 128.965 -43.711 123.557 -53.7205 10.7294 TIMING: 27000 CPU: 5100.37, 0.175063/step Wall: 6970.82, 0.262032/step, 34.5009 hours remaining, 23.611282 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 27000 46.6265 138.7374 321.9096 0.0000 -32212.2988 3246.1908 0.0000 0.0000 5507.0432 -22951.7914 297.3147 -28458.8346 -22942.6040 299.8556 249.2847 284.5504 91805.6575 5.8262 6.1318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 27000 WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27100 -306.325 263.378 75.221 263.378 -482.488 -49.0438 75.221 -49.0438 -179.669 GPRESSURE: 27100 -86.9033 114.041 156.408 348.034 -554.814 -101.035 34.5235 -177.582 -232.311 PRESSAVG: 27100 23.3899 70.243 -178.397 70.243 -51.22 -55.1928 -178.397 -55.1928 -53.8289 GPRESSAVG: 27100 17.0724 64.3335 -173.94 73.2602 -43.3844 -57.6521 -175.474 -55.5548 -54.3932 ENERGY: 27100 59.7640 163.8580 313.3186 0.0000 -32187.5408 3164.1713 0.0000 0.0000 5570.0638 -22916.3650 300.7171 -28486.4289 -22901.3405 301.2250 -322.8275 -291.3427 92491.1123 -27.2197 -26.9017 PRESSURE: 27200 -369.78 154.696 20.5435 154.696 409.316 -105.313 20.5435 -105.313 -152.154 GPRESSURE: 27200 -248.827 97.5046 153.222 45.291 380.878 170 -110.683 -180.561 -90.356 PRESSAVG: 27200 13.7153 177.812 113.18 177.812 34.3406 -9.90132 113.18 -9.90132 -62.0281 GPRESSAVG: 27200 19.9841 179.273 108.498 176.951 35.5225 -12.5425 114.668 -14.224 -67.0635 ENERGY: 27200 58.1452 129.9462 317.6579 0.0000 -32254.5525 3210.1492 0.0000 0.0000 5600.6490 -22938.0050 302.3683 -28538.6540 -22923.9087 298.9282 -37.5395 13.8984 91714.0270 -4.6574 -3.8523 WRITING COORDINATES TO DCD FILE AT STEP 27250 PRESSURE: 27300 -190.819 196.028 -230.652 196.028 -486.203 533.916 -230.652 533.916 -420.481 GPRESSURE: 27300 -177.463 173.974 -267.354 254.279 -501.899 422.289 -153.184 327.554 -306.677 PRESSAVG: 27300 -58.9579 90.6559 -64.2834 90.6559 42.9851 45.7909 -64.2834 45.7909 -18.3665 GPRESSAVG: 27300 -60.5927 87.4624 -66.7184 94.5089 40.2093 48.9491 -63.149 42.8524 -14.8265 ENERGY: 27300 52.1502 139.1367 322.9235 0.0000 -31984.2324 3047.0025 0.0000 0.0000 5456.1337 -22966.8857 294.5662 -28423.0194 -22949.4632 296.3760 -365.8345 -328.6797 92206.8688 -11.4464 -11.7367 PRESSURE: 27400 73.2791 -364.593 -359.769 -364.593 -37.588 -459.971 -359.769 -459.971 -321.801 GPRESSURE: 27400 118.6 -394.387 -152.504 -349.507 52.8917 -321.661 -443.595 -594.111 -332.318 PRESSAVG: 27400 -118.645 3.61373 -10.5112 3.61373 130.972 73.2503 -10.5112 73.2503 -18.8524 GPRESSAVG: 27400 -118.465 11.6466 -7.03411 12.7568 131.644 66.2057 -17.672 82.5242 -20.4971 ENERGY: 27400 63.4729 133.1961 320.8904 0.0000 -32142.3451 3169.6749 0.0000 0.0000 5524.1400 -22930.9708 298.2377 -28455.1108 -22917.3396 297.4713 -95.3700 -53.6086 91830.3563 -2.1753 -2.4396 PRESSURE: 27500 691.177 -320.822 -113.913 -320.822 199.221 -477.064 -113.913 -477.064 585.996 GPRESSURE: 27500 747.203 -210.482 -109.164 -271.959 265.422 -538.073 129.236 -367.005 575.326 PRESSAVG: 27500 -81.9303 -110.301 87.4106 -110.301 1.76297 -52.1897 87.4106 -52.1897 76.2282 GPRESSAVG: 27500 -80.5273 -110.384 92.1038 -121.614 7.00141 -44.0029 95.3204 -53.8516 69.7007 ENERGY: 27500 55.2389 157.7399 319.3216 0.0000 -32294.2037 3322.8530 0.0000 0.0000 5545.3554 -22893.6950 299.3831 -28439.0503 -22883.0774 297.8420 492.1311 529.3172 91204.3237 -1.3130 -1.2751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27500 WRITING COORDINATES TO DCD FILE AT STEP 27500 WRITING COORDINATES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 27600 10.1537 -206.462 213.005 -206.462 -149.431 31.6231 213.005 31.6231 80.9327 GPRESSURE: 27600 42.7902 -311.384 278.664 -149.086 -72.0886 51.3925 194.268 -191.476 52.0148 PRESSAVG: 27600 129.667 11.3916 90.3915 11.3916 -82.8585 -50.8435 90.3915 -50.8435 -4.10807 GPRESSAVG: 27600 126.465 10.5991 76.7882 11.9723 -83.8408 -59.0807 78.109 -52.2136 0.608459 ENERGY: 27600 56.2798 159.9015 314.3546 0.0000 -32067.5545 3084.0991 0.0000 0.0000 5621.2477 -22831.6718 303.4804 -28452.9195 -22823.8543 298.7771 -19.4481 7.5721 91042.6366 14.2336 14.4108 PRESSURE: 27700 387.917 372.657 -56.5043 372.657 -447.68 34.9274 -56.5043 34.9274 -151.3 GPRESSURE: 27700 343.311 224.715 -40.7404 262.17 -286.222 99.5329 64.2723 -33.5275 -148.068 PRESSAVG: 27700 24.1384 222.986 63.4324 222.986 -78.5339 -3.33924 63.4324 -3.33924 -41.7447 GPRESSAVG: 27700 30.4708 229.708 77.8095 226.174 -84.2271 -1.8433 69.5643 -3.1801 -43.6563 ENERGY: 27700 63.5662 136.5914 318.9343 0.0000 -32088.5067 3144.2893 0.0000 0.0000 5535.2474 -22889.8780 298.8374 -28425.1254 -22877.1595 299.1123 -70.3541 -30.3263 91401.7575 -32.0467 -32.4709 WRITING COORDINATES TO DCD FILE AT STEP 27750 PRESSURE: 27800 291.507 537.147 -218.217 537.147 649.129 -6.40466 -218.217 -6.40466 -277.134 GPRESSURE: 27800 314.727 528.646 -79.7848 503.35 575.465 91.0786 -309.681 -256.114 -120.679 PRESSAVG: 27800 267.422 218.199 -80.0223 218.199 43.3589 36.005 -80.0223 36.005 -202.378 GPRESSAVG: 27800 260.856 215.712 -89.3342 216.165 43.818 40.3325 -80.0681 34.1182 -198.295 ENERGY: 27800 56.8004 133.6993 315.7541 0.0000 -32171.4646 3236.6487 0.0000 0.0000 5467.6864 -22960.8757 295.1899 -28428.5621 -22951.2622 298.1032 221.1674 256.5045 91347.7807 36.1345 35.4594 PRESSURE: 27900 299.434 81.8801 451.848 81.8801 143.509 156.142 451.848 156.142 -778.994 GPRESSURE: 27900 190.911 63.2075 377.218 191.085 207.853 218.298 346.315 212.872 -668.326 PRESSAVG: 27900 231.856 176.174 -141.263 176.174 11.5967 109.467 -141.263 109.467 -97.6872 GPRESSAVG: 27900 229.957 178.785 -139.773 187.665 11.8091 106.496 -142.468 103.603 -91.596 ENERGY: 27900 66.2670 140.3651 321.0422 0.0000 -32077.2237 3134.0555 0.0000 0.0000 5501.3490 -22914.1449 297.0073 -28415.4939 -22903.1594 297.9421 -112.0166 -89.8540 91463.6809 48.5885 50.0567 PRESSURE: 28000 -282.207 4.64081 136.016 4.64081 -302.749 -309.779 136.016 -309.779 85.674 GPRESSURE: 28000 -94.5722 79.9598 135.009 62.9287 -350.257 -258.88 149.276 -322.226 63.7737 PRESSAVG: 28000 29.5438 -36.921 48.5274 -36.921 10.9079 57.6052 48.5274 57.6052 -81.4603 GPRESSAVG: 28000 37.9866 -38.836 45.1157 -52.071 15.7884 56.5825 52.062 61.6553 -95.945 TIMING: 28000 CPU: 5284.56, 0.184196/step Wall: 7293.09, 0.322271/step, 42.3428 hours remaining, 23.765671 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28000 61.9190 149.2431 326.2872 0.0000 -32048.2636 3135.1922 0.0000 0.0000 5524.0224 -22851.5997 298.2314 -28375.6221 -22830.8252 297.0448 -166.4273 -127.0184 91564.5265 -13.6695 -14.0567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 28000 WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28100 -445.038 -161.186 64.7602 -161.186 113.826 69.4404 64.7602 69.4404 260.282 GPRESSURE: 28100 -449.669 -242.274 90.5192 -21.856 177.816 95.0337 145.834 -112.018 257.616 PRESSAVG: 28100 41.3552 67.3868 159.993 67.3868 49.1071 2.43311 159.993 2.43311 -50.3752 GPRESSAVG: 28100 43.0298 68.3962 171.28 65.1877 43.3692 -1.77665 152.92 -3.9932 -44.9339 ENERGY: 28100 53.5516 137.9438 320.1486 0.0000 -32003.9353 3056.2235 0.0000 0.0000 5480.5750 -22955.4929 295.8857 -28436.0679 -22939.0205 298.1831 -23.6434 -4.7456 90869.4878 13.3624 13.8217 LDB: ============= START OF LOAD BALANCING ============== 7332.33 LDB: ============== END OF LOAD BALANCING =============== 7332.33 LDB: ============= START OF LOAD BALANCING ============== 7347.7 LDB: TIME 7347.7 LOAD: AVG 13.1332 MAX 17.4377 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 4.73159 LDB: TIME 7347.7 LOAD: AVG 13.1332 MAX 13.7861 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 4.73159 LDB: ============== END OF LOAD BALANCING =============== 7347.7 PRESSURE: 28200 358.869 -73.8588 -0.510834 -73.8588 -93.1423 -252.993 -0.510834 -252.993 206.603 GPRESSURE: 28200 358.231 -153.51 40.7907 27.1307 131.577 8.19658 -109.43 -500.259 91.5413 PRESSAVG: 28200 -35.3828 -9.85106 49.9754 -9.85106 -19.4544 19.7957 49.9754 19.7957 134.691 GPRESSAVG: 28200 -39.3234 -11.4418 37.225 -5.94654 -16.6887 26.4786 55.9043 31.1351 137.86 ENERGY: 28200 61.3094 138.3247 322.5152 0.0000 -32148.2258 3145.3059 0.0000 0.0000 5651.9174 -22828.8531 305.1362 -28480.7706 -22818.9493 299.5886 157.4433 193.7830 90571.8593 26.6180 27.2826 WRITING COORDINATES TO DCD FILE AT STEP 28250 PRESSURE: 28300 144.242 197.832 121.187 197.832 18.1499 89.2262 121.187 89.2262 379.783 GPRESSURE: 28300 324.315 78.0442 146.956 448.592 -0.947363 133.908 30.4895 130.07 328.097 PRESSAVG: 28300 -50.8911 12.4765 164.873 12.4765 13.6705 20.1074 164.873 20.1074 120.112 GPRESSAVG: 28300 -40.2108 23.1586 174.548 15.3089 10.4572 11.5476 155.188 16.2407 113.62 ENERGY: 28300 55.1874 143.1890 321.9246 0.0000 -32119.6534 3111.9578 0.0000 0.0000 5577.3510 -22910.0437 301.1105 -28487.3946 -22899.6853 299.1916 180.7249 217.1549 90707.2921 27.6304 27.9555 PRESSURE: 28400 75.6494 -189.552 53.7358 -189.552 322.068 55.9019 53.7358 55.9019 -147.015 GPRESSURE: 28400 116.152 -100.143 19.1004 -168.529 396.043 72.2892 35.8058 78.8602 -178.617 PRESSAVG: 28400 -24.2613 196.318 -24.9279 196.318 -42.2252 88.7958 -24.9279 88.7958 190.13 GPRESSAVG: 28400 -29.7428 189.114 -40.1216 195.537 -35.3731 93.2659 -12.5554 89.1244 191.161 ENERGY: 28400 55.6169 137.4660 320.7411 0.0000 -32272.3306 3237.1156 0.0000 0.0000 5537.9668 -22983.4243 298.9842 -28521.3911 -22966.3435 298.4926 83.5674 111.1928 91428.0100 41.2145 42.0150 PRESSURE: 28500 -504.878 -117.512 184.823 -117.512 -326.946 19.0213 184.823 19.0213 -523.483 GPRESSURE: 28500 -407.526 -172.618 34.3671 9.89553 -326.295 -140.055 255.552 149.426 -481.477 PRESSAVG: 28500 39.5111 83.38 -3.39629 83.38 -48.6132 160.369 -3.39629 160.369 -1.16826 GPRESSAVG: 28500 34.207 75.8602 5.95014 84.3041 -47.722 163.2 -8.52748 159.292 2.9503 ENERGY: 28500 62.4984 139.0180 325.1042 0.0000 -32076.7225 3061.4855 0.0000 0.0000 5575.6399 -22912.9765 301.0181 -28488.6164 -22901.5591 297.3204 -451.7690 -405.0990 91688.4685 -3.4235 -3.5216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28500 WRITING COORDINATES TO DCD FILE AT STEP 28500 WRITING COORDINATES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28600 49.1718 164.838 -123.897 164.838 754.931 13.0469 -123.897 13.0469 -195.792 GPRESSURE: 28600 135.767 233.074 -95.4869 160.142 774.255 -26.8413 -50.1774 53.0721 -229.726 PRESSAVG: 28600 -66.3465 15.7284 109.954 15.7284 -27.3845 183.694 109.954 183.694 25.6537 GPRESSAVG: 28600 -59.1007 24.6572 110.824 10.7806 -27.2094 173.921 112.154 179.447 23.2289 ENERGY: 28600 56.1270 144.4919 318.4265 0.0000 -32167.9381 3236.4742 0.0000 0.0000 5470.1611 -22942.2573 295.3235 -28412.4184 -22926.6543 295.8548 202.7702 226.7650 91290.6244 -22.6924 -21.0270 PRESSURE: 28700 -194.62 207.643 103.045 207.643 -420.776 22.1754 103.045 22.1754 -71.3009 GPRESSURE: 28700 -193.332 83.8341 14.3774 91.4625 -384.198 57.4439 246.077 -29.8629 -4.82203 PRESSAVG: 28700 104.352 -154.463 121.336 -154.463 -65.5629 -29.6727 121.336 -29.6727 24.2022 GPRESSAVG: 28700 99.9714 -151.686 115.612 -156.006 -63.3087 -19.0497 121.515 -18.2168 26.7453 ENERGY: 28700 62.1915 125.0716 323.3561 0.0000 -32092.8425 3100.0679 0.0000 0.0000 5590.7762 -22891.3792 301.8353 -28482.1553 -22871.6476 300.5276 -228.8987 -194.1174 91564.6909 20.9972 21.1360 WRITING COORDINATES TO DCD FILE AT STEP 28750 PRESSURE: 28800 458.409 -12.5497 -199.853 -12.5497 -19.9587 357.605 -199.853 357.605 -531.173 GPRESSURE: 28800 406.502 194.25 -99.9162 0.673509 -23.2402 441.841 -233.122 157.946 -367.462 PRESSAVG: 28800 82.1042 63.0259 131.005 63.0259 -6.71624 -138.1 131.005 -138.1 -70.0412 GPRESSAVG: 28800 82.7183 61.6276 132.864 64.6055 -6.94114 -141.175 121.361 -150.434 -69.6317 ENERGY: 28800 67.4831 154.0541 318.1182 0.0000 -32156.5124 3112.4795 0.0000 0.0000 5501.0980 -23003.2795 296.9937 -28504.3775 -22986.8974 299.8656 -30.9074 5.2666 90925.9303 1.7823 2.0485 PRESSURE: 28900 -549.986 -297.12 185.313 -297.12 229.137 71.8215 185.313 71.8215 159.575 GPRESSURE: 28900 -582.254 -364.549 156.643 -222.658 404.047 60.468 224.536 189.77 122.129 PRESSAVG: 28900 -122.365 -45.3069 -23.1328 -45.3069 81.8761 140.466 -23.1328 140.466 25.5397 GPRESSAVG: 28900 -123.905 -55.8436 -22.3415 -36.7859 87.7564 142.645 -16.9504 137.441 17.2438 ENERGY: 28900 61.7076 144.5144 318.7843 0.0000 -32177.3676 3153.2864 0.0000 0.0000 5557.6867 -22941.3882 300.0488 -28499.0749 -22920.4608 298.1775 -53.7578 -18.6925 91251.8813 -4.9832 -6.3015 PRESSURE: 29000 -435.195 261.411 -92.6274 261.411 -132.004 104.858 -92.6274 104.858 -177.899 GPRESSURE: 29000 -364.031 195.267 26.3766 97.5825 -30.0745 126.466 -116.944 93.5822 -246.493 PRESSAVG: 29000 -9.13224 -109.855 110.824 -109.855 76.9661 -88.2379 110.824 -88.2379 103.911 GPRESSAVG: 29000 -9.94434 -98.0197 119.92 -116.113 77.6678 -101.341 103.846 -72.2199 104.921 TIMING: 29000 CPU: 5520.21, 0.235647/step Wall: 7577.75, 0.284654/step, 37.3214 hours remaining, 27.176132 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29000 55.6884 142.9014 320.1576 0.0000 -31998.5906 3013.6107 0.0000 0.0000 5546.9290 -22919.3034 299.4680 -28466.2325 -22907.2302 299.4127 -248.3662 -213.5328 91224.6669 57.2482 57.5481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 29000 WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29100 -117.599 -397.597 540.588 -397.597 -210.624 131.714 540.588 131.714 -497.089 GPRESSURE: 29100 -289.882 -463.862 684.321 -357.616 -125.534 192.974 470.564 66.2157 -323.736 PRESSAVG: 29100 -94.924 39.7508 -4.12833 39.7508 116.993 -68.3508 -4.12833 -68.3508 0.957801 GPRESSAVG: 29100 -89.4194 31.9048 -1.46404 45.9935 106.919 -64.5248 -5.44202 -84.7692 4.21502 ENERGY: 29100 69.3258 144.9206 328.6665 0.0000 -32124.4457 3067.3426 0.0000 0.0000 5534.3826 -22979.8076 298.7907 -28514.1902 -22969.8241 298.0345 -275.1043 -246.3838 90786.3534 7.6757 7.2381 PRESSURE: 29200 -106.569 -223.922 -35.2583 -223.922 -896.662 -104.623 -35.2583 -104.623 -603.933 GPRESSURE: 29200 -75.6988 -235.038 39.1445 -316.437 -813.425 17.6114 -63.3687 -273.539 -677.401 PRESSAVG: 29200 -16.3588 -70.3524 121.153 -70.3524 55.9076 -55.4336 121.153 -55.4336 15.5042 GPRESSAVG: 29200 -18.8645 -73.9669 112.247 -69.0742 67.1386 -56.4513 120.16 -48.6633 9.72317 ENERGY: 29200 60.8305 149.8442 316.3572 0.0000 -31982.3406 2981.6359 0.0000 0.0000 5537.6998 -22935.9729 298.9698 -28473.6727 -22921.4671 298.2716 -535.7212 -522.1749 90884.4870 18.3510 19.3324 WRITING COORDINATES TO DCD FILE AT STEP 29250 PRESSURE: 29300 122.043 -84.6008 228.225 -84.6008 -225.943 -94.3298 228.225 -94.3298 43.6503 GPRESSURE: 29300 89.1111 -2.59985 303.458 -211.455 -182.964 -66.2866 55.7836 -55.6175 143.815 PRESSAVG: 29300 218.894 42.7357 18.6223 42.7357 -6.67452 13.8689 18.6223 13.8689 -146.864 GPRESSAVG: 29300 216.919 50.2087 29.1845 38.7843 -10.4987 18.1698 21.0045 15.7844 -141.255 ENERGY: 29300 64.6276 138.3072 320.4578 0.0000 -32029.7612 3097.3174 0.0000 0.0000 5559.6236 -22849.4277 300.1534 -28409.0513 -22842.0868 300.0742 -20.0832 16.6542 90720.3937 21.7851 21.7220 PRESSURE: 29400 -216.895 -230.421 254.36 -230.421 306.609 527.905 254.36 527.905 260.473 GPRESSURE: 29400 29.6959 -178.95 224.008 -438.232 213.265 512.459 50.6839 702.181 213.563 PRESSAVG: 29400 110.377 -50.3959 -24.7547 -50.3959 -165.064 54.6194 -24.7547 54.6194 165.326 GPRESSAVG: 29400 119.969 -50.7591 -29.5416 -50.9139 -167.839 45.4232 -35.6269 50.9304 162.524 ENERGY: 29400 61.0574 151.2806 318.4467 0.0000 -32063.7232 3127.3464 0.0000 0.0000 5500.3621 -22905.2299 296.9540 -28405.5921 -22895.4447 299.0285 116.7288 152.1749 90971.4929 36.8799 38.2181 PRESSURE: 29500 264.637 185.717 -74.4576 185.717 9.72426 254.329 -74.4576 254.329 -328.803 GPRESSURE: 29500 147.226 298.204 -133.955 282.685 72.9491 265.489 -149.601 321.047 -190.391 PRESSAVG: 29500 100.685 -30.4429 -8.5065 -30.4429 62.6862 19.4648 -8.5065 19.4648 -141.119 GPRESSAVG: 29500 93.4931 -26.1504 -23.7641 -28.2567 68.4559 29.453 8.19394 14.8879 -143.01 ENERGY: 29500 56.0570 139.9943 323.2097 0.0000 -32018.5395 3076.5269 0.0000 0.0000 5604.1352 -22818.6163 302.5565 -28422.7515 -22811.5097 300.8233 -18.1470 9.9282 90723.6711 7.4174 6.3129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29500 WRITING COORDINATES TO DCD FILE AT STEP 29500 WRITING COORDINATES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29600 -649.814 312.084 217.651 312.084 405.773 16.2361 217.651 16.2361 375.3 GPRESSURE: 29600 -684.369 235.25 349.766 241.483 498.764 -62.0266 159.435 80.5098 444.073 PRESSAVG: 29600 -63.574 63.3721 81.5408 63.3721 68.0264 33.3293 81.5408 33.3293 -32.7094 GPRESSAVG: 29600 -64.4992 60.6831 78.8951 62.582 68.4364 32.9931 79.2478 32.3154 -27.2308 ENERGY: 29600 60.6171 131.4262 319.5889 0.0000 -31929.0459 3092.3398 0.0000 0.0000 5479.4631 -22845.6109 295.8257 -28325.0739 -22828.4337 299.1354 43.7530 86.1558 90779.2318 -9.4190 -7.7645 PRESSURE: 29700 71.5332 -238.709 42.1125 -238.709 -56.0645 53.9875 42.1125 53.9875 307.219 GPRESSURE: 29700 104.911 -173.266 102.727 -174.733 13.6468 35.6949 112.322 29.3115 311.825 PRESSAVG: 29700 -273.694 -70.9962 79.733 -70.9962 8.10702 11.8317 79.733 11.8317 245.126 GPRESSAVG: 29700 -264.884 -68.953 80.0069 -72.2985 10.1188 13.9183 80.2299 14.9104 236.332 ENERGY: 29700 69.0132 153.1093 322.9600 0.0000 -31995.9480 3142.8845 0.0000 0.0000 5438.0229 -22869.9581 293.5884 -28307.9810 -22858.5442 299.0248 107.5627 143.4608 90550.7376 -6.8206 -6.1442 WRITING COORDINATES TO DCD FILE AT STEP 29750 PRESSURE: 29800 219.844 20.441 -70.6444 20.441 205.059 -18.9209 -70.6444 -18.9209 -315.715 GPRESSURE: 29800 224.148 -156.932 -114.509 47.0317 150.316 -64.8996 -206.987 77.8388 -193.668 PRESSAVG: 29800 66.0317 -66.8287 -75.9381 -66.8287 -297.685 -44.0416 -75.9381 -44.0416 236.403 GPRESSAVG: 29800 58.653 -75.3879 -72.8574 -72.8879 -296.638 -42.008 -77.4331 -49.0538 246.004 ENERGY: 29800 58.4513 143.0810 320.3866 0.0000 -31971.7056 3102.3230 0.0000 0.0000 5426.3103 -22921.1533 292.9561 -28347.4636 -22911.5265 298.6397 36.3960 60.2655 90813.0359 1.5833 2.6733 PRESSURE: 29900 47.9684 148.95 -110.724 148.95 291.115 112.258 -110.724 112.258 -537.816 GPRESSURE: 29900 113.447 243.828 -202.147 176.372 312.881 -33.914 -27.5633 159.753 -546.438 PRESSAVG: 29900 6.33222 44.3574 -53.9078 44.3574 135.762 50.0178 -53.9078 50.0178 -124.251 GPRESSAVG: 29900 10.9548 44.9888 -56.757 56.9564 131.157 51.8613 -46.8357 45.3651 -123.471 ENERGY: 29900 69.1779 150.0750 323.9317 0.0000 -32150.3760 3128.4097 0.0000 0.0000 5485.8201 -22992.9616 296.1689 -28478.7817 -22981.1087 297.3488 -66.2440 -40.0369 90798.4798 5.9478 6.2136 PRESSURE: 30000 -206.474 118.377 378.007 118.377 668.99 -320.013 378.007 -320.013 596.887 GPRESSURE: 30000 -136.905 182.506 308.822 66.9393 690.777 -88.6914 464.604 -331.244 571.006 PRESSAVG: 30000 -80.4652 133.976 7.76992 133.976 135.986 -144.192 7.76992 -144.192 -10.9658 GPRESSAVG: 30000 -82.4759 139.217 15.2482 122.173 139.449 -153.347 5.69071 -137.76 -10.4009 TIMING: 30000 CPU: 5769.86, 0.249656/step Wall: 7853.01, 0.275261/step, 36.0134 hours remaining, 27.216995 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 58.4890 157.1243 321.4109 0.0000 -32236.9379 3198.3080 0.0000 0.0000 5556.9762 -22944.6294 300.0105 -28501.6056 -22932.2979 297.5366 353.1343 374.9592 90495.9317 14.8517 15.5240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 30000 WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30100 -46.3846 185.995 53.4057 185.995 -161.946 196.723 53.4057 196.723 321.781 GPRESSURE: 30100 41.1649 178.461 -89.3665 73.9651 -172.537 50.9131 137.934 325.918 316.477 PRESSAVG: 30100 0.0349032 -67.7192 129.52 -67.7192 103.725 70.9598 129.52 70.9598 -191.192 GPRESSAVG: 30100 1.37767 -66.206 126.3 -62.1603 101.093 69.356 125.821 67.3234 -190.197 ENERGY: 30100 64.5399 151.7536 324.7204 0.0000 -32108.0362 3112.1284 0.0000 0.0000 5562.2156 -22892.6784 300.2933 -28454.8940 -22873.5355 298.5313 37.8169 61.7014 90634.7286 -29.1439 -29.2419 LDB: ============= START OF LOAD BALANCING ============== 7895.8 LDB: ============== END OF LOAD BALANCING =============== 7895.8 LDB: ============= START OF LOAD BALANCING ============== 7908.24 LDB: TIME 7908.24 LOAD: AVG 9.16313 MAX 12.2738 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.9766 LDB: TIME 7908.24 LOAD: AVG 9.16313 MAX 9.61899 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.9766 LDB: ============== END OF LOAD BALANCING =============== 7908.25 PRESSURE: 30200 -592.233 -500.688 -263.901 -500.688 -646.757 388.103 -263.901 388.103 -249.535 GPRESSURE: 30200 -465.975 -597.158 -126.394 -435.669 -597.441 432.537 -319.072 223.527 -279.098 PRESSAVG: 30200 -88.1155 -106.886 61.1796 -106.886 29.5713 -49.4712 61.1796 -49.4712 162.334 GPRESSAVG: 30200 -93.6394 -121.464 65.6 -105.965 35.5466 -49.4173 58.7828 -42.4025 164.822 ENERGY: 30200 71.1943 138.4893 319.8466 0.0000 -32031.3845 3029.1148 0.0000 0.0000 5507.4820 -22965.2574 297.3384 -28472.7394 -22961.9164 298.2250 -496.1749 -447.5045 91276.3059 34.5966 35.5764 WRITING COORDINATES TO DCD FILE AT STEP 30250 PRESSURE: 30300 -231.511 56.2929 -234.257 56.2929 -84.2021 -352.475 -234.257 -352.475 -211.445 GPRESSURE: 30300 -195.765 -110.766 -116.104 -4.88083 -58.2792 -399.96 -277.806 -252.637 -129.758 PRESSAVG: 30300 -130.114 -298.932 -69.0904 -298.932 94.3688 -4.49739 -69.0904 -4.49739 17.5351 GPRESSAVG: 30300 -125.236 -288.818 -72.2669 -301.853 91.7545 -10.5975 -74.7831 -0.337452 19.383 ENERGY: 30300 77.4807 144.3173 319.6429 0.0000 -32109.8638 3108.1163 0.0000 0.0000 5537.5903 -22922.7162 298.9639 -28460.3066 -22907.3064 299.3523 -175.7193 -127.9341 90923.8984 -6.0702 -4.6996 PRESSURE: 30400 125.785 -204.132 -179.852 -204.132 288.43 34.3129 -179.852 34.3129 438.975 GPRESSURE: 30400 204.058 -366.21 -394.486 139.428 304.218 -21.264 -171.138 70.0847 427.566 PRESSAVG: 30400 89.5462 -124.608 -121.996 -124.608 -63.0454 34.1718 -121.996 34.1718 79.4232 GPRESSAVG: 30400 86.2405 -127.017 -124.745 -120.153 -56.6697 45.5657 -123.835 16.9568 75.3784 ENERGY: 30400 54.4814 153.2596 318.6735 0.0000 -32236.1197 3180.4993 0.0000 0.0000 5581.6592 -22947.5467 301.3431 -28529.2059 -22936.5209 300.4914 284.3967 311.9472 90443.1903 35.3080 34.9831 PRESSURE: 30500 -129.278 -362.359 -10.285 -362.359 -406.645 64.1075 -10.285 64.1075 -433.56 GPRESSURE: 30500 -108.799 -235.046 -230.42 -612.775 -375.075 206.764 204.835 -175.956 -380.151 PRESSAVG: 30500 6.56743 -142.44 108.001 -142.44 -57.7614 11.876 108.001 11.876 137.585 GPRESSAVG: 30500 2.95143 -142.131 116.684 -149.65 -56.5766 7.41609 117.443 18.1254 136.134 ENERGY: 30500 68.3964 153.0530 316.2127 0.0000 -32089.7731 3058.2999 0.0000 0.0000 5592.6893 -22901.1218 301.9386 -28493.8111 -22885.7844 299.5885 -323.1609 -288.0085 90981.4679 28.7972 27.5030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30500 WRITING COORDINATES TO DCD FILE AT STEP 30500 WRITING COORDINATES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30600 -96.6341 262.159 106.851 262.159 314.185 -297.766 106.851 -297.766 -8.37307 GPRESSURE: 30600 65.1205 311.57 -83.5266 230.364 152.596 -458.25 66.6183 -86.585 74.5236 PRESSAVG: 30600 59.3839 19.6632 42.4049 19.6632 21.8837 -164.167 42.4049 -164.167 -96.336 GPRESSAVG: 30600 61.6208 23.3644 41.9405 27.4283 22.4038 -166.563 40.4614 -151.016 -98.9942 ENERGY: 30600 64.1117 152.6593 315.5802 0.0000 -32018.9902 3146.8454 0.0000 0.0000 5507.1963 -22832.5972 297.3230 -28339.7936 -22821.9623 300.2298 69.7259 97.4135 90612.4270 -5.0228 -4.9898 PRESSURE: 30700 133.772 -168.778 -195.555 -168.778 -121.614 -22.1347 -195.555 -22.1347 278.683 GPRESSURE: 30700 106.777 -229.872 -144.809 -93.5875 -11.7226 18.5709 -225.879 -19.4452 332.382 PRESSAVG: 30700 81.7609 -108.929 85.2078 -108.929 -103.498 -2.74126 85.2078 -2.74126 81.7883 GPRESSAVG: 30700 85.1057 -115.05 78.7771 -104.604 -106.276 1.87305 87.6656 -13.6258 81.7857 ENERGY: 30700 70.1585 141.1297 318.7500 0.0000 -32021.1829 3160.2900 0.0000 0.0000 5603.6322 -22727.2224 302.5293 -28330.8546 -22714.1515 299.9561 96.9470 142.4787 91041.6451 20.0170 20.2052 WRITING COORDINATES TO DCD FILE AT STEP 30750 PRESSURE: 30800 543.258 290.841 -174.544 290.841 -114.791 -359.474 -174.544 -359.474 172.567 GPRESSURE: 30800 617.22 415.821 -388.409 95.9971 -34.9851 -337.746 -114.242 -349.848 123.52 PRESSAVG: 30800 27.0408 -64.5904 -216.889 -64.5904 -72.6783 -33.8581 -216.889 -33.8581 91.9713 GPRESSAVG: 30800 30.4276 -64.8108 -212.31 -59.731 -76.5492 -39.319 -222.579 -25.2846 93.529 ENERGY: 30800 63.8423 132.3642 322.2888 0.0000 -32125.1489 3163.9707 0.0000 0.0000 5656.1451 -22786.5379 305.3644 -28442.6830 -22771.0986 302.9442 200.3450 235.2515 90579.5628 15.4446 15.8025 PRESSURE: 30900 546.015 279.826 -100.896 279.826 200.705 168.01 -100.896 168.01 354.922 GPRESSURE: 30900 577.676 130.986 -126.881 417.491 247.72 153.373 -317.127 18.3372 395.013 PRESSAVG: 30900 0.714452 -20.8131 -193.855 -20.8131 -101.597 -72.257 -193.855 -72.257 98.2408 GPRESSAVG: 30900 -4.58926 -22.0338 -192.89 -29.033 -97.4786 -62.8825 -187.158 -79.8667 97.8806 ENERGY: 30900 59.4911 135.2707 320.3488 0.0000 -32161.0256 3176.2601 0.0000 0.0000 5653.7151 -22815.9399 305.2332 -28469.6550 -22797.6226 302.3534 367.2141 406.8031 90104.2576 -0.8805 -1.3958 PRESSURE: 31000 486.898 -632.284 144.442 -632.284 963.126 337.399 144.442 337.399 594.633 GPRESSURE: 31000 527.025 -649.117 -19.2859 -646.569 997.046 390.647 129.522 449.973 630.674 PRESSAVG: 31000 -63.0614 70.6157 -1.5439 70.6157 90.6811 -13.1686 -1.5439 -13.1686 -100.777 GPRESSAVG: 31000 -66.5373 82.1062 -10.8334 59.9021 89.2995 -13.8539 -8.28603 -23.0228 -94.2055 TIMING: 31000 CPU: 5979.4, 0.209533/step Wall: 8098.43, 0.245424/step, 32.0415 hours remaining, 24.645828 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31000 58.7916 148.7593 317.4473 0.0000 -32165.6047 3279.9415 0.0000 0.0000 5531.9972 -22828.6679 298.6619 -28360.6651 -22819.2914 299.3461 681.5523 718.2484 90256.8622 -24.3858 -23.8144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 31000 WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31100 -72.743 -191.526 -498.331 -191.526 -285.211 -131.398 -498.331 -131.398 -365.233 GPRESSURE: 31100 108.311 -183.031 -333.831 -136.903 -231.329 -101.675 -296.999 -319.99 -491.564 PRESSAVG: 31100 -11.2632 -21.9538 15.3098 -21.9538 51.0111 109.705 15.3098 109.705 37.0347 GPRESSAVG: 31100 -7.93363 -17.2732 14.7972 -12.2813 53.2483 97.5911 19.8369 120.249 30.7176 ENERGY: 31100 62.7682 135.2607 314.0648 0.0000 -31888.5510 3009.6446 0.0000 0.0000 5649.8537 -22716.9591 305.0248 -28366.8128 -22699.8831 303.0828 -241.0625 -204.8607 90997.0350 25.5942 25.3441 PRESSURE: 31200 -330.686 183.329 17.3942 183.329 -97.8638 12.6969 17.3942 12.6969 435.578 GPRESSURE: 31200 -367.605 -61.6372 -70.847 256.607 -35.0323 -65.1278 -31.1633 -84.0712 546.625 PRESSAVG: 31200 123.153 -72.9238 66.7611 -72.9238 -115.322 -4.44513 66.7611 -4.44513 -71.1728 GPRESSAVG: 31200 123.894 -78.776 68.5131 -84.0645 -115.488 0.162028 65.1954 -0.0634344 -69.4128 ENERGY: 31200 57.7214 145.2015 323.3878 0.0000 -32081.8891 3134.9987 0.0000 0.0000 5664.8780 -22755.7017 305.8359 -28420.5797 -22738.2602 304.1095 2.3428 47.9959 91387.0639 -21.1140 -20.3356 WRITING COORDINATES TO DCD FILE AT STEP 31250 PRESSURE: 31300 -574.01 -184.459 131.089 -184.459 -205.599 233.021 131.089 233.021 -197.97 GPRESSURE: 31300 -535.197 -352.596 412.749 -14.3694 -186.897 278.345 221.19 387.791 -127.848 PRESSAVG: 31300 -125.948 69.7971 -101.237 69.7971 104.046 90.5063 -101.237 90.5063 63.7493 GPRESSAVG: 31300 -124.752 72.6952 -94.6533 71.1889 107.522 84.4498 -101.203 84.5265 59.1128 ENERGY: 31300 66.8491 154.9487 319.3698 0.0000 -31932.6950 2996.7974 0.0000 0.0000 5683.5790 -22711.1509 306.8455 -28394.7299 -22702.6441 303.9492 -325.8597 -283.3139 91070.7976 13.9490 13.9608 PRESSURE: 31400 -364.869 92.2074 -228.848 92.2074 285.337 223.488 -228.848 223.488 -277.797 GPRESSURE: 31400 -214.776 92.2471 -197.358 42.8231 181.946 289.716 -243.249 210.526 -227.718 PRESSAVG: 31400 -161.142 213.711 -82.1784 213.711 225.044 144.127 -82.1784 144.127 110.31 GPRESSAVG: 31400 -155.116 221.365 -88.6501 216.145 221.933 149.44 -78.4757 143.892 109.029 ENERGY: 31400 65.4359 152.4745 322.2379 0.0000 -31926.1829 3065.6379 0.0000 0.0000 5601.1933 -22719.2034 302.3977 -28320.3967 -22709.2102 302.7580 -119.1095 -86.8491 90935.4869 58.0704 58.6152 PRESSURE: 31500 -51.7346 7.28239 -43.5681 7.28239 30.4627 203.779 -43.5681 203.779 467.754 GPRESSURE: 31500 -52.4912 98.1168 -36.7561 121.621 -80.6181 180.164 -15.4914 194.806 675.856 PRESSAVG: 31500 -5.39839 -33.3294 -199.135 -33.3294 -22.3051 -33.1657 -199.135 -33.1657 62.9347 GPRESSAVG: 31500 -13.3274 -48.5313 -199.073 -26.5459 -16.9527 -42.796 -198.306 -34.8173 68.0142 ENERGY: 31500 53.0169 149.5765 325.1127 0.0000 -31949.0982 3110.4337 0.0000 0.0000 5587.7046 -22723.2537 301.6694 -28310.9584 -22707.0016 302.3141 148.8273 180.9156 91196.5828 11.7437 12.5780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31500 WRITING COORDINATES TO DCD FILE AT STEP 31500 WRITING COORDINATES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31600 -390.77 -299.201 -131.911 -299.201 -385.325 -242.331 -131.911 -242.331 -601.489 GPRESSURE: 31600 -338.602 -229.846 -130.753 -400.363 -420.325 -380.253 -288.794 20.8137 -560.983 PRESSAVG: 31600 -3.57958 -80.1354 -59.6793 -80.1354 68.6296 54.0906 -59.6793 54.0906 2.40462 GPRESSAVG: 31600 0.665109 -69.4571 -56.2772 -79.2966 66.0181 54.5784 -63.9587 60.8526 3.53885 ENERGY: 31600 57.4052 124.1641 320.6506 0.0000 -31871.6366 2982.9040 0.0000 0.0000 5547.7300 -22838.7826 299.5113 -28386.5127 -22821.9716 302.6355 -459.1945 -439.9697 91682.6949 22.4849 23.4074 PRESSURE: 31700 -521.868 85.215 -164.219 85.215 -90.7353 273.102 -164.219 273.102 -950.523 GPRESSURE: 31700 -532.914 33.9597 38.358 39.3621 -89.0563 345.372 -250.516 106.174 -841.716 PRESSAVG: 31700 44.7691 9.1588 29.7613 9.1588 6.92949 -4.04349 29.7613 -4.04349 -102.927 GPRESSAVG: 31700 43.6018 9.12438 16.6314 -4.81503 5.95465 -2.91831 30.3507 -8.51833 -103.797 ENERGY: 31700 52.9799 132.6339 325.7335 0.0000 -31719.2203 2919.8950 0.0000 0.0000 5458.8345 -22829.1435 294.7120 -28287.9780 -22821.7010 302.6263 -521.0421 -487.8953 91708.8430 -17.0761 -18.0803 WRITING COORDINATES TO DCD FILE AT STEP 31750 PRESSURE: 31800 528.346 -606.881 127.917 -606.881 249.625 -104.552 127.917 -104.552 -415.358 GPRESSURE: 31800 468.398 -743.422 147.948 -451.641 323.092 -86.9612 222.063 -70.958 -295.447 PRESSAVG: 31800 117.235 44.3053 42.3917 44.3053 20.9817 -39.9289 42.3917 -39.9289 -127.74 GPRESSAVG: 31800 117.928 44.9509 50.2491 45.3923 17.7208 -36.2608 45.1957 -39.1171 -124.615 ENERGY: 31800 57.1086 131.5396 324.4478 0.0000 -32146.1753 3184.2699 0.0000 0.0000 5581.2525 -22867.5569 301.3211 -28448.8093 -22858.1561 297.6724 120.8712 165.3474 91416.3120 3.4923 3.6778 PRESSURE: 31900 -244.779 150.841 -89.4484 150.841 -183.042 277.984 -89.4484 277.984 475.24 GPRESSURE: 31900 -199.236 167.701 -19.9851 58.7285 -210.353 486.831 -49.1539 151.422 579.272 PRESSAVG: 31900 125.771 -169.024 -20.0009 -169.024 -0.265632 -35.8457 -20.0009 -35.8457 -141.755 GPRESSAVG: 31900 122.477 -176.107 -32.3723 -161.536 4.98739 -42.4685 -11.6223 -35.4631 -142.085 ENERGY: 31900 53.8517 143.7264 327.1681 0.0000 -32036.9114 3124.0890 0.0000 0.0000 5508.4982 -22879.5780 297.3932 -28388.0762 -22868.6447 300.5834 15.8063 56.5611 91342.1955 -5.4167 -4.8737 PRESSURE: 32000 -291.414 6.12874 43.4113 6.12874 -277.602 416.122 43.4113 416.122 284.94 GPRESSURE: 32000 -200.166 -91.5485 -27.4829 64.8266 -122.779 430.595 183.52 189.301 192.244 PRESSAVG: 32000 -163.117 -113.236 -82.146 -113.236 -45.9104 139.304 -82.146 139.304 147.145 GPRESSAVG: 32000 -155.136 -105.682 -73.8121 -125.042 -54.1169 143.5 -81.2563 133.824 150.19 TIMING: 32000 CPU: 6174.91, 0.195508/step Wall: 8333.84, 0.235411/step, 30.6688 hours remaining, 24.656845 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32000 64.6458 139.7764 328.0615 0.0000 -32040.7620 3106.9751 0.0000 0.0000 5503.0716 -22898.2316 297.1003 -28401.3031 -22882.2583 300.6394 -94.6923 -43.5672 91355.4486 -20.6275 -19.6878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 32000 WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32100 -209.436 -352.218 75.1377 -352.218 292.005 65.5397 75.1377 65.5397 -645.919 GPRESSURE: 32100 -252.576 -285.156 159.004 -267.799 405.853 -80.9402 59.2983 196.018 -635.737 PRESSAVG: 32100 -133.224 -78.1266 -73.9956 -78.1266 124.126 -32.7218 -73.9956 -32.7218 -8.73679 GPRESSAVG: 32100 -130.258 -81.7623 -72.0312 -54.8655 128.466 -32.975 -82.4397 -23.2781 -12.5168 ENERGY: 32100 59.6713 146.5320 327.1233 0.0000 -31980.0903 3063.2210 0.0000 0.0000 5529.4816 -22854.0612 298.5261 -28383.5428 -22848.5125 299.5731 -187.7832 -160.8201 91541.2332 -5.9450 -4.7697 LDB: ============= START OF LOAD BALANCING ============== 8364.86 LDB: ============== END OF LOAD BALANCING =============== 8364.86 LDB: ============= START OF LOAD BALANCING ============== 8381.09 LDB: TIME 8381.09 LOAD: AVG 13.2578 MAX 17.8832 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 4.84834 LDB: TIME 8381.09 LOAD: AVG 13.2578 MAX 13.9131 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 4.84834 LDB: ============== END OF LOAD BALANCING =============== 8381.1 PRESSURE: 32200 81.7191 -211.391 335.213 -211.391 136.034 389.063 335.213 389.063 -173.129 GPRESSURE: 32200 223.549 -198.307 270.701 -112.457 116.905 413.569 378.649 290.938 -172.049 PRESSAVG: 32200 -0.709793 -13.1689 145.681 -13.1689 26.8996 118.554 145.681 118.554 -58.3658 GPRESSAVG: 32200 -2.6781 -12.4735 138.339 -17.9898 28.7826 116.866 147.881 112.925 -59.1615 ENERGY: 32200 56.6439 149.2001 325.1245 0.0000 -32002.1212 3075.3379 0.0000 0.0000 5640.2752 -22755.5396 304.5076 -28395.8148 -22753.4242 300.4919 14.8746 56.1348 90784.4475 -10.7253 -11.0190 WRITING COORDINATES TO DCD FILE AT STEP 32250 PRESSURE: 32300 -286.444 -212.544 -164.802 -212.544 -102.613 -144.306 -164.802 -144.306 -80.9662 GPRESSURE: 32300 -324.447 -359.06 -338.126 -209.607 1.77231 -166.58 47.9891 -183.408 -79.4329 PRESSAVG: 32300 -47.6446 20.853 106.727 20.853 217.053 -3.16785 106.727 -3.16785 -86.9196 GPRESSAVG: 32300 -55.9424 18.4741 111.944 17.21 221.666 6.17847 103.002 3.40334 -84.3017 ENERGY: 32300 63.7966 145.5026 321.2327 0.0000 -32048.9166 3108.2822 0.0000 0.0000 5595.5191 -22814.5833 302.0913 -28410.1024 -22805.8965 302.6586 -156.6744 -134.0358 90715.3505 27.4962 27.1405 PRESSURE: 32400 498.325 415.361 -146.968 415.361 -60.8619 535.364 -146.968 535.364 322.578 GPRESSURE: 32400 619.468 299.533 -250.67 329.358 -64.3407 623.22 -230.874 436.802 325.394 PRESSAVG: 32400 -120.687 28.3992 -57.2341 28.3992 -123.332 35.372 -57.2341 35.372 106.134 GPRESSAVG: 32400 -122.454 23.2826 -54.0423 19.3069 -125.004 31.9372 -49.6661 31.672 110.568 ENERGY: 32400 64.4940 158.1281 323.1552 0.0000 -32196.8805 3202.9265 0.0000 0.0000 5608.4826 -22839.6940 302.7912 -28448.1767 -22824.5721 302.2623 253.3469 293.5069 90496.2718 -45.9616 -45.6300 PRESSURE: 32500 -2.09706 136.436 83.6031 136.436 150.741 -2.84541 83.6031 -2.84541 -214.333 GPRESSURE: 32500 -19.0308 186.162 16.7038 139.969 105.515 59.1685 17.8994 75.1685 -61.7515 PRESSAVG: 32500 210.816 174.972 30.108 174.972 -183.893 -49.3578 30.108 -49.3578 -23.3511 GPRESSAVG: 32500 213.677 179.316 24.4336 181.483 -182.406 -46.8823 35.6058 -55.693 -26.1068 ENERGY: 32500 61.3218 154.2920 319.8366 0.0000 -32203.4905 3153.5314 0.0000 0.0000 5587.6215 -22926.8871 301.6650 -28514.5086 -22919.5098 299.3224 -21.8964 8.2443 91131.5380 1.1907 1.7215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32500 WRITING COORDINATES TO DCD FILE AT STEP 32500 WRITING COORDINATES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32600 -290.342 -298.994 -80.3215 -298.994 -250.175 190.73 -80.3215 190.73 -154.652 GPRESSURE: 32600 -301.271 -65.7468 114.962 -388.401 -203.222 250.968 -52.7729 181.671 -115.092 PRESSAVG: 32600 118.884 -59.1313 55.1743 -59.1313 -59.6307 -35.1046 55.1743 -35.1046 -6.15556 GPRESSAVG: 32600 118.13 -57.6749 59.573 -60.0463 -61.0144 -29.6614 47.2233 -38.9312 -5.33915 ENERGY: 32600 49.0146 136.0227 322.3276 0.0000 -32008.3878 3060.5985 0.0000 0.0000 5544.3366 -22896.0878 299.3281 -28440.4244 -22883.6317 300.2857 -231.7232 -206.5285 91535.8599 17.6993 17.2587 PRESSURE: 32700 -334.635 -92.172 110.96 -92.172 170.106 333.618 110.96 333.618 -308.186 GPRESSURE: 32700 -331.419 -382.418 -55.5166 72.7783 143.718 514.846 158.737 236.107 -166.246 PRESSAVG: 32700 162.726 -92.8766 85.6746 -92.8766 25.6204 -43.376 85.6746 -43.376 -175.871 GPRESSAVG: 32700 165.728 -93.1892 82.5869 -91.0122 26.8631 -57.2648 86.1824 -26.4511 -177.734 ENERGY: 32700 61.2690 145.2822 327.4344 0.0000 -31989.5003 3038.2357 0.0000 0.0000 5513.7080 -22903.5711 297.6745 -28417.2790 -22884.9027 299.3782 -157.5718 -117.9822 91287.5953 4.1585 4.9524 WRITING COORDINATES TO DCD FILE AT STEP 32750 PRESSURE: 32800 284.951 -193.349 43.0197 -193.349 34.7009 -51.534 43.0197 -51.534 400.59 GPRESSURE: 32800 334.932 21.0789 -0.559267 -52.9345 107.799 110.296 -129.394 -149.045 357.499 PRESSAVG: 32800 -44.5894 95.5082 -45.5296 95.5082 180.45 47.0009 -45.5296 47.0009 -188.109 GPRESSAVG: 32800 -38.7487 100.029 -52.268 93.2353 179.779 60.6166 -40.1429 46.1907 -191.022 ENERGY: 32800 50.7189 148.0779 324.6449 0.0000 -32229.1431 3200.6650 0.0000 0.0000 5683.2387 -22821.7978 306.8271 -28505.0365 -22809.1646 299.6651 240.0809 266.7432 90775.1680 -17.4159 -16.6641 PRESSURE: 32900 -471.725 -152.423 55.2259 -152.423 -582.687 -523.932 55.2259 -523.932 806.223 GPRESSURE: 32900 -293.934 -108.627 140.488 -222.688 -636.842 -451.788 -20.1517 -541.69 827.929 PRESSAVG: 32900 -107.81 -78.9606 133.177 -78.9606 -205.359 -6.11397 133.177 -6.11397 259.415 GPRESSAVG: 32900 -106.891 -86.5755 139.459 -78.3808 -206.242 -6.90005 132.459 -23.4281 263.57 ENERGY: 32900 65.8573 141.8380 321.8139 0.0000 -32057.0370 3114.1558 0.0000 0.0000 5580.7200 -22832.6519 301.2924 -28413.3719 -22821.8532 300.6492 -82.7296 -34.2824 90905.3252 -17.9180 -16.5211 PRESSURE: 33000 -516.438 70.8321 -120.568 70.8321 -87.6277 -373.529 -120.568 -373.529 -553.672 GPRESSURE: 33000 -480.127 -102.712 -63.1477 147.209 -71.7666 -249.42 -210.539 -298.947 -454.682 PRESSAVG: 33000 -45.4335 -2.75317 -85.2511 -2.75317 126.016 -138.498 -85.2511 -138.498 -165.344 GPRESSAVG: 33000 -48.6062 -1.15522 -82.3667 -2.45953 130.857 -144.177 -91.2934 -127.133 -164.402 TIMING: 33000 CPU: 6307.99, 0.133084/step Wall: 8592.35, 0.25851/step, 33.6062 hours remaining, 19.683762 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33000 66.8129 154.8531 315.1634 0.0000 -31787.0157 2977.5618 0.0000 0.0000 5504.5121 -22768.1124 297.1780 -28272.6245 -22754.9082 297.7638 -385.9123 -335.5253 91497.4928 -28.2540 -27.3836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 33000 WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33100 527.363 -134.169 -454.458 -134.169 304.026 -4.45999 -454.458 -4.45999 124.946 GPRESSURE: 33100 520.257 95.9432 -487.284 -241.323 361.054 58.4472 -428.707 331.688 153.119 PRESSAVG: 33100 50.0912 -92.96 -55.2813 -92.96 47.0666 -37.1772 -55.2813 -37.1772 -82.052 GPRESSAVG: 33100 57.2671 -94.2812 -53.509 -95.6181 48.8912 -33.1131 -52.2712 -26.2809 -89.7042 ENERGY: 33100 46.6425 136.6980 313.8152 0.0000 -31955.6015 3144.1557 0.0000 0.0000 5605.5846 -22708.7055 302.6347 -28314.2901 -22697.8077 301.0133 318.7785 344.8099 90684.8605 5.0353 5.4847 PRESSURE: 33200 68.2271 270.097 311.956 270.097 -443.215 29.2348 311.956 29.2348 -128.858 GPRESSURE: 33200 84.4203 321.204 264.858 214.274 -316.438 11.8295 217.794 158.262 -177.194 PRESSAVG: 33200 52.2921 -147.905 -19.9564 -147.905 139.224 54.5832 -19.9564 54.5832 -90.0416 GPRESSAVG: 33200 56.7704 -143.403 -23.7378 -150.09 137.221 69.755 -24.5514 37.4736 -85.9499 ENERGY: 33200 65.0061 140.1584 315.4326 0.0000 -31773.9299 2969.5114 0.0000 0.0000 5616.9408 -22666.8806 303.2478 -28283.8214 -22651.3261 302.5269 -167.9485 -136.4038 90570.4739 33.8248 36.0138 WRITING COORDINATES TO DCD FILE AT STEP 33250 PRESSURE: 33300 554.077 17.5404 -82.2023 17.5404 -226.64 -573.593 -82.2023 -573.593 826.922 GPRESSURE: 33300 518.436 36.2038 56.8158 31.4408 -19.0197 -533.02 -290.782 -474.927 759.014 PRESSAVG: 33300 183.944 -31.7704 33.5902 -31.7704 -47.9913 9.96787 33.5902 9.96787 -59.9432 GPRESSAVG: 33300 180.543 -34.9492 40.1492 -23.0993 -43.7075 -0.711156 42.5929 21.3345 -61.5621 ENERGY: 33300 67.3983 139.6313 313.6499 0.0000 -32063.8898 3180.0159 0.0000 0.0000 5535.6167 -22827.5776 298.8573 -28363.1943 -22814.6738 301.9656 384.7863 419.4766 90525.7551 25.3364 25.0912 PRESSURE: 33400 459.848 -96.2511 -105.875 -96.2511 605.291 -228.582 -105.875 -228.582 837.13 GPRESSURE: 33400 660.75 -208.186 -272.662 -36.7864 545.424 -217.162 44.6079 -219.43 781.578 PRESSAVG: 33400 29.925 -120.175 -80.189 -120.175 -142.473 -24.0675 -80.189 -24.0675 115.203 GPRESSAVG: 33400 37.4117 -121.552 -78.8819 -127.413 -150.947 -27.6632 -85.5232 -23.6379 118.766 ENERGY: 33400 55.4370 122.6773 320.0580 0.0000 -32334.1148 3326.1961 0.0000 0.0000 5575.9483 -22933.7981 301.0347 -28509.7464 -22917.8041 300.4500 634.0897 662.5839 90515.6064 0.8851 1.7436 PRESSURE: 33500 276.595 98.5541 -179.021 98.5541 281.342 -200.378 -179.021 -200.378 -111.376 GPRESSURE: 33500 365.198 209.288 -12.0269 -26.1918 275.298 -442.671 -291.55 59.7176 -54.8178 PRESSAVG: 33500 -128.327 155.12 -52.7202 155.12 34.5731 3.29336 -52.7202 3.29336 -1.51252 GPRESSAVG: 33500 -127.927 157.014 -57.09 162.208 41.2254 3.79902 -46.1419 -1.53395 -0.142547 ENERGY: 33500 62.3069 141.9852 323.1446 0.0000 -32083.2062 3197.3542 0.0000 0.0000 5531.5744 -22826.8408 298.6391 -28358.4153 -22814.8822 300.9472 148.8538 195.2262 91011.8785 -31.7554 -28.9479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33500 WRITING COORDINATES TO DCD FILE AT STEP 33500 WRITING COORDINATES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 33600 551.281 -205.4 2.17708 -205.4 200.311 -215.717 2.17708 -215.717 157.257 GPRESSURE: 33600 586.631 -196.767 -51.3945 -184.034 242.507 -323.906 138.351 -42.7519 150.063 PRESSAVG: 33600 -64.2393 -76.5582 -52.4108 -76.5582 -94.1807 -71.6795 -52.4108 -71.6795 217.385 GPRESSAVG: 33600 -65.9922 -82.3106 -48.4421 -82.762 -93.9131 -76.548 -57.1887 -57.8978 219.077 ENERGY: 33600 48.6305 146.3600 324.3974 0.0000 -32095.1165 3156.7548 0.0000 0.0000 5596.4412 -22822.5326 302.1411 -28418.9738 -22802.4094 300.6699 302.9498 326.4003 90901.1728 19.6550 19.7238 PRESSURE: 33700 566.052 -0.292379 66.2258 -0.292379 -202.007 66.4034 66.2258 66.4034 -19.0565 GPRESSURE: 33700 418.782 64.0657 31.5673 -27.4353 -85.3306 -81.9215 210.683 262.173 90.4041 PRESSAVG: 33700 -2.55391 -66.7256 25.8552 -66.7256 -75.5707 -54.2739 25.8552 -54.2739 114.745 GPRESSAVG: 33700 -5.11986 -58.8113 19.0209 -70.5488 -68.1354 -54.0624 23.1915 -63.2692 110.26 ENERGY: 33700 55.3700 148.0224 320.0072 0.0000 -31979.5128 3118.2619 0.0000 0.0000 5591.6214 -22746.2299 301.8809 -28337.8512 -22734.6077 300.6004 114.9961 141.2850 91373.9876 12.2069 12.3349 WRITING COORDINATES TO DCD FILE AT STEP 33750 PRESSURE: 33800 -359.259 7.89248 199.958 7.89248 -522.999 162.312 199.958 162.312 226.103 GPRESSURE: 33800 -276.725 27.0453 36.3054 69.5562 -462.942 110.655 267.475 239.909 184.8 PRESSAVG: 33800 6.40738 28.4962 0.618844 28.4962 -78.0687 101.522 0.618844 101.522 0.634565 GPRESSAVG: 33800 12.7506 32.4324 2.10269 35.8091 -81.7438 106.56 -1.97149 96.1126 1.29941 ENERGY: 33800 70.0514 138.2176 317.6116 0.0000 -31799.3225 3029.9253 0.0000 0.0000 5529.9836 -22713.5330 298.5532 -28243.5165 -22702.8259 300.0795 -218.7181 -184.9556 91185.5536 -23.6756 -22.5646 PRESSURE: 33900 6.68561 9.7755 -160.283 9.7755 -60.6863 81.3538 -160.283 81.3538 -401.825 GPRESSURE: 33900 -118.03 -10.8659 -294.324 -45.0885 -18.6333 35.8601 -132.783 7.82376 -205.679 PRESSAVG: 33900 55.3154 -34.9164 75.6403 -34.9164 3.69153 76.1885 75.6403 76.1885 -68.0451 GPRESSAVG: 33900 55.6151 -36.9737 76.1618 -42.3446 2.44438 75.9482 83.7308 71.0093 -67.3265 ENERGY: 33900 65.6375 141.7246 315.2812 0.0000 -31856.3811 3068.0780 0.0000 0.0000 5458.0078 -22807.6520 294.6674 -28265.6598 -22794.8017 299.9111 -151.9420 -114.1140 91497.4808 -3.0127 -3.0890 PRESSURE: 34000 -268.165 -341.781 340.585 -341.781 -174.812 -5.01129 340.585 -5.01129 -551.702 GPRESSURE: 34000 -212.092 -392.384 265.049 -178.577 -106.302 -286.902 422.843 158.437 -547.436 PRESSAVG: 34000 -12.5844 -24.9937 9.17517 -24.9937 57.1718 4.96153 9.17517 4.96153 -91.233 GPRESSAVG: 34000 -11.1048 -27.6019 14.6828 -21.1538 55.1349 -7.85496 7.84008 9.11145 -88.0868 TIMING: 34000 CPU: 6428.17, 0.120176/step Wall: 8871.27, 0.278912/step, 36.1811 hours remaining, 19.686020 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34000 61.0143 144.7801 322.1445 0.0000 -31956.2448 3023.3056 0.0000 0.0000 5649.9423 -22755.0581 305.0295 -28405.0003 -22747.9875 300.1253 -331.5596 -288.6099 91173.3434 -15.5485 -14.6855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 34000 WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34100 -753.245 -58.4263 348.003 -58.4263 9.76808 -262.309 348.003 -262.309 603.117 GPRESSURE: 34100 -759.267 -49.9992 379.276 -266.641 156.312 -299.991 386.986 -123.021 557.57 PRESSAVG: 34100 53.3444 -120.654 144.41 -120.654 -241.632 -5.33644 144.41 -5.33644 109.392 GPRESSAVG: 34100 43.1243 -120.459 148.735 -117.231 -229.045 5.41674 133.351 -3.00198 109.771 ENERGY: 34100 60.6915 137.1606 326.2097 0.0000 -31911.8466 3052.4108 0.0000 0.0000 5521.0140 -22814.3600 298.0689 -28335.3740 -22800.7669 300.8497 -46.7865 -15.1283 90738.7501 -26.2986 -25.3831 LDB: ============= START OF LOAD BALANCING ============== 8910.49 LDB: ============== END OF LOAD BALANCING =============== 8910.49 LDB: ============= START OF LOAD BALANCING ============== 8923.72 LDB: TIME 8923.72 LOAD: AVG 9.55164 MAX 13.0539 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.93145 LDB: TIME 8923.73 LOAD: AVG 9.55164 MAX 9.99567 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.93145 LDB: ============== END OF LOAD BALANCING =============== 8923.73 PRESSURE: 34200 -374.068 31.7718 -311.175 31.7718 334.764 173.716 -311.175 173.716 304.701 GPRESSURE: 34200 -354.575 35.5147 -351.706 -51.4037 351.423 -5.91174 -330.019 326.351 373.406 PRESSAVG: 34200 43.3635 -22.4399 -114.095 -22.4399 -54.5176 94.6207 -114.095 94.6207 -55.4053 GPRESSAVG: 34200 46.2787 -20.8594 -115.299 -32.2266 -59.158 83.8591 -99.991 99.5354 -55.5682 ENERGY: 34200 53.0716 149.7869 310.5377 0.0000 -31967.8066 3126.6409 0.0000 0.0000 5555.8474 -22771.9222 299.9495 -28327.7696 -22763.8511 300.6518 88.4654 123.4178 90963.7529 -22.1865 -22.8158 WRITING COORDINATES TO DCD FILE AT STEP 34250 PRESSURE: 34300 125.889 418.411 -210.428 418.411 438.888 -144.246 -210.428 -144.246 -395.324 GPRESSURE: 34300 91.7863 361.454 -413.209 310.835 453.323 -156.669 -114.038 -93.0534 -299.397 PRESSAVG: 34300 -71.945 272.123 -175.633 272.123 17.298 123.834 -175.633 123.834 106.839 GPRESSAVG: 34300 -72.888 283.832 -172.897 272.433 13.9847 134.561 -181.662 119.458 115.895 ENERGY: 34300 63.2427 132.2402 311.0781 0.0000 -31865.5898 3095.4825 0.0000 0.0000 5566.2236 -22697.3227 300.5097 -28263.5463 -22680.6123 301.9499 56.4846 81.9040 91291.6083 17.3974 18.9971 PRESSURE: 34400 151.536 308.304 547.772 308.304 158.635 219.321 547.772 219.321 -217.076 GPRESSURE: 34400 102.45 132.194 483.569 247.548 95.876 -11.5007 626.209 186.463 -65.7364 PRESSAVG: 34400 15.2655 80.0698 73.701 80.0698 -92.791 23.7679 73.701 23.7679 101.235 GPRESSAVG: 34400 18.9208 67.4875 62.041 73.7845 -98.5076 15.4018 78.2644 27.5698 97.5672 ENERGY: 34400 60.3063 139.0689 320.2012 0.0000 -31905.0109 3098.6040 0.0000 0.0000 5626.5460 -22660.2844 303.7664 -28286.8304 -22640.7465 303.1407 31.0314 44.1965 90963.4481 7.9031 5.9935 PRESSURE: 34500 -210.235 190.595 49.9132 190.595 156.391 -91.8627 49.9132 -91.8627 247.582 GPRESSURE: 34500 -150.297 326.303 268.519 -60.9188 195.899 -29.2561 -244.146 -142.295 218.897 PRESSAVG: 34500 -84.3149 -94.9789 -3.77631 -94.9789 29.7189 42.7744 -3.77631 42.7744 8.48068 GPRESSAVG: 34500 -94.4688 -82.3613 4.62257 -102.305 30.2837 48.6132 -12.146 37.9097 16.3359 ENERGY: 34500 56.4643 147.1921 317.8035 0.0000 -31869.4044 3065.9517 0.0000 0.0000 5606.2041 -22675.7887 302.6682 -28281.9928 -22666.7945 304.6857 64.5793 88.1663 90921.5567 -15.3718 -15.9497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34500 WRITING COORDINATES TO DCD FILE AT STEP 34500 WRITING COORDINATES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34600 -290.601 -204.725 121.43 -204.725 -508.047 116.38 121.43 116.38 -644.065 GPRESSURE: 34600 -164.001 -202.456 260.155 -254.124 -482.025 305.022 -16.065 -58.8528 -712.424 PRESSAVG: 34600 67.3644 57.5166 43.67 57.5166 -90.7909 -113.752 43.67 -113.752 -23.7574 GPRESSAVG: 34600 68.7939 49.1561 54.7858 63.5204 -88.3827 -111.983 34.4157 -116.949 -24.0707 ENERGY: 34600 65.1146 153.8252 312.9675 0.0000 -31906.4345 3009.8205 0.0000 0.0000 5579.6864 -22785.0203 301.2366 -28364.7068 -22774.7256 301.8567 -480.9042 -452.8165 91607.5233 -15.7280 -14.5531 PRESSURE: 34700 34.4502 -326.692 6.16967 -326.692 -358.679 30.9668 6.16967 30.9668 227.573 GPRESSURE: 34700 145.146 -399.417 -228.645 -258.804 -347.405 -185.993 -59.4348 199.89 218.405 PRESSAVG: 34700 196.075 8.34719 -142.741 8.34719 -95.3469 -134.706 -142.741 -134.706 27.0571 GPRESSAVG: 34700 205.322 7.27231 -152.022 7.69053 -98.9795 -142.948 -129.579 -130.718 22.2463 ENERGY: 34700 62.7911 149.7505 314.6999 0.0000 -31896.9481 3083.0767 0.0000 0.0000 5594.6272 -22692.0027 302.0432 -28286.6300 -22681.9531 300.6494 -32.2187 5.3822 91185.2798 42.5951 42.8631 WRITING COORDINATES TO DCD FILE AT STEP 34750 PRESSURE: 34800 434.201 379.057 -123.258 379.057 -125.491 -65.5095 -123.258 -65.5095 -410.418 GPRESSURE: 34800 419.598 288.887 85.7648 420.035 -82.3364 -60.9805 -416.71 -207.517 -336.515 PRESSAVG: 34800 185.148 48.5075 13.494 48.5075 -33.5435 -85.2517 13.494 -85.2517 -132.99 GPRESSAVG: 34800 179.33 51.1206 4.59362 55.1198 -31.9474 -81.1202 16.7637 -91.5135 -127.63 ENERGY: 34800 56.2672 142.9397 313.1495 0.0000 -31871.8943 3088.2301 0.0000 0.0000 5485.6128 -22785.6950 296.1577 -28271.3077 -22765.4045 300.4278 -33.9024 0.2490 91615.6003 6.2049 6.5843 PRESSURE: 34900 -0.770729 93.2093 -102.501 93.2093 495.903 81.3747 -102.501 81.3747 -354.035 GPRESSURE: 34900 9.24134 12.1312 93.3626 164.583 533.427 44.0846 -214.864 174.882 -301.238 PRESSAVG: 34900 -11.3039 24.6845 -99.3342 24.6845 99.1564 40.7836 -99.3342 40.7836 -114.289 GPRESSAVG: 34900 -14.5203 29.9601 -89.2528 33.2028 95.1598 42.1947 -99.9688 43.9414 -112.837 ENERGY: 34900 61.1491 146.5427 317.6909 0.0000 -31928.0267 3127.9702 0.0000 0.0000 5525.5078 -22749.1659 298.3116 -28274.6737 -22737.1572 301.1101 47.0324 80.4769 91689.2163 -8.8121 -10.7325 PRESSURE: 35000 -69.6226 195.372 -432.138 195.372 199.885 180.207 -432.138 180.207 397.469 GPRESSURE: 35000 -96.1664 98.6765 -382.922 169.844 259.168 185.228 -298.195 253.137 423.852 PRESSAVG: 35000 -20.9239 -7.05147 -218.605 -7.05147 21.2148 49.3124 -218.605 49.3124 -35.8337 GPRESSAVG: 35000 -17.5932 -7.76454 -218.194 -22.3799 23.0595 55.4526 -221.045 41.6593 -41.1626 TIMING: 35000 CPU: 6598.37, 0.170203/step Wall: 9141.12, 0.269855/step, 34.9312 hours remaining, 23.195267 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35000 70.4018 131.3030 308.3849 0.0000 -31984.7884 3221.1180 0.0000 0.0000 5559.5999 -22693.9809 300.1521 -28253.5808 -22679.5695 301.2469 175.9107 195.6179 91574.3945 -11.8476 -11.8987 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 35000 WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35100 -328.957 -78.6823 -47.6913 -78.6823 88.2727 -172.581 -47.6913 -172.581 67.6698 GPRESSURE: 35100 -301.551 -95.3235 -130.841 -13.9166 223.902 -245.46 -50.3443 -100.594 17.7323 PRESSAVG: 35100 -69.2733 -17.6434 -20.6568 -17.6434 -91.3907 -58.478 -20.6568 -58.478 144.3 GPRESSAVG: 35100 -69.7352 -21.8189 -18.1097 -4.16839 -88.8834 -63.4223 -23.5277 -54.8666 143.46 ENERGY: 35100 76.5118 154.6085 318.0617 0.0000 -31967.6887 3143.2897 0.0000 0.0000 5592.8905 -22682.3266 301.9494 -28275.2170 -22671.3461 300.3733 -57.6716 -19.9724 91302.7434 -5.4548 -5.0528 PRESSURE: 35200 156.248 109.491 108.118 109.491 -218.711 238.141 108.118 238.141 -502.681 GPRESSURE: 35200 225.184 401.835 171.249 -93.4702 -327.168 9.45497 21.0165 528.862 -383.017 PRESSAVG: 35200 109.192 97.6011 2.60847 97.6011 27.1232 -16.2684 2.60847 -16.2684 -48.2472 GPRESSAVG: 35200 110.458 96.0573 4.7099 84.4097 25.8231 -16.1017 -6.79944 1.55447 -45.6371 ENERGY: 35200 64.4816 149.6617 315.7847 0.0000 -31803.2698 3059.3917 0.0000 0.0000 5499.6276 -22714.3225 296.9143 -28213.9501 -22701.6886 302.0017 -188.3814 -161.6671 91732.5901 29.3558 30.2145 WRITING COORDINATES TO DCD FILE AT STEP 35250 PRESSURE: 35300 19.5749 -224.607 -162.11 -224.607 -396.757 -346.491 -162.11 -346.491 19.2948 GPRESSURE: 35300 175.571 -7.86807 -317.23 -443.493 -392.738 -488.273 -2.41354 -339.711 -19.6537 PRESSAVG: 35300 268.407 -14.7119 -77.6814 -14.7119 -123.074 34.3762 -77.6814 34.3762 -175.92 GPRESSAVG: 35300 266.122 -14.1425 -72.3918 -15.3271 -116.172 30.5869 -65.4565 22.3996 -178.688 ENERGY: 35300 60.6048 146.3543 312.7171 0.0000 -31836.8736 3065.2921 0.0000 0.0000 5533.4303 -22718.4751 298.7393 -28251.9054 -22714.3776 303.4178 -119.2957 -78.9403 91269.5836 -10.1956 -9.5791 PRESSURE: 35400 494.772 -107.971 -39.9375 -107.971 901.496 133.148 -39.9375 133.148 697.862 GPRESSURE: 35400 481.883 -98.2196 14.707 -91.7539 953.69 -41.5115 32.3864 223.673 791.235 PRESSAVG: 35400 30.3762 -118.041 18.3607 -118.041 -58.1167 -0.576208 18.3607 -0.576208 -20.7909 GPRESSAVG: 35400 23.7492 -130.093 9.14581 -105.266 -56.666 -0.0680558 6.77213 -0.423593 -12.8874 ENERGY: 35400 57.4203 138.6227 319.8651 0.0000 -32066.3136 3255.9504 0.0000 0.0000 5560.4078 -22734.0473 300.1957 -28294.4552 -22730.5643 301.7884 698.0435 742.2691 90995.5334 -16.1771 -15.2681 PRESSURE: 35500 -446.806 134.439 -22.4418 134.439 -302.75 -159.926 -22.4418 -159.926 -587.989 GPRESSURE: 35500 -414.871 143.824 -88.3178 275.739 -310.873 -167.019 87.2883 -47.968 -448.844 PRESSAVG: 35500 -12.5009 -72.6888 103.851 -72.6888 327.313 -78.7354 103.851 -78.7354 -345.909 GPRESSAVG: 35500 -7.20277 -61.1132 102.787 -74.7557 330.361 -77.1189 108.336 -70.4543 -355.253 ENERGY: 35500 61.6198 143.9958 317.7101 0.0000 -31737.1822 2953.8987 0.0000 0.0000 5557.9919 -22701.9659 300.0653 -28259.9578 -22685.8484 302.8400 -445.8482 -391.5291 91557.0307 -10.3658 -10.6980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35500 WRITING COORDINATES TO DCD FILE AT STEP 35500 WRITING COORDINATES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35600 333.844 125.682 261.259 125.682 -53.2246 471.286 261.259 471.286 210.195 GPRESSURE: 35600 284.127 191.663 302.07 63.8136 -40.5033 520.349 363.114 309.935 354.392 PRESSAVG: 35600 58.8775 29.5361 90.99 29.5361 -40.894 47.0071 90.99 47.0071 -66.7697 GPRESSAVG: 35600 52.7071 30.1066 90.1419 23.0104 -37.9842 41.8724 96.8627 46.5161 -62.5226 ENERGY: 35600 48.8219 142.0266 311.8825 0.0000 -31886.1373 3121.6516 0.0000 0.0000 5598.3206 -22663.4340 302.2426 -28261.7547 -22652.8529 300.6531 163.6049 199.3385 91612.1869 -16.2621 -15.9332 PRESSURE: 35700 -669.141 90.9328 58.8323 90.9328 563.268 -14.6982 58.8323 -14.6982 -354.232 GPRESSURE: 35700 -534.986 145.76 248.642 -16.7821 501.311 9.54366 42.3037 -164.593 -340.984 PRESSAVG: 35700 -60.8835 20.5417 203.707 20.5417 -87.1925 85.6342 203.707 85.6342 88.6702 GPRESSAVG: 35700 -57.416 25.9636 210.466 22.2372 -91.7604 97.1448 193.998 85.0077 90.5415 ENERGY: 35700 53.2178 136.8546 314.2997 0.0000 -31765.6520 3030.6841 0.0000 0.0000 5584.9034 -22645.6924 301.5182 -28230.5957 -22630.0701 301.5567 -153.3680 -124.8862 91751.9616 -19.8019 -19.5450 WRITING COORDINATES TO DCD FILE AT STEP 35750 PRESSURE: 35800 -366.671 -388.783 69.5228 -388.783 -76.7973 -342.764 69.5228 -342.764 -29.7879 GPRESSURE: 35800 -304.113 -216.899 143.75 -335.26 34.8834 -417.61 79.6816 -382.327 -108.406 PRESSAVG: 35800 -76.9112 13.2452 86.5268 13.2452 -80.114 -118.05 86.5268 -118.05 137.679 GPRESSAVG: 35800 -72.3676 9.76813 81.4893 15.1377 -82.7752 -120.908 83.4263 -119.16 139.37 ENERGY: 35800 56.1133 145.7843 316.1931 0.0000 -31744.2384 3013.4273 0.0000 0.0000 5545.2848 -22667.4356 299.3793 -28212.7204 -22651.3477 302.6467 -157.7520 -125.8787 91360.6362 -6.4487 -5.2575 PRESSURE: 35900 -163.499 -248.207 74.1759 -248.207 211.523 -89.7012 74.1759 -89.7012 -319.791 GPRESSURE: 35900 -357.476 -185.419 184.557 -91.6206 328.08 -97.4067 -18.5461 -131.476 -186.881 PRESSAVG: 35900 -108.482 -180.562 -116.503 -180.562 -3.10495 8.57485 -116.503 8.57485 37.879 GPRESSAVG: 35900 -109.621 -192.709 -129.674 -166.545 1.80503 -5.06351 -103.259 11.9078 37.8029 ENERGY: 35900 57.7517 133.0506 317.6768 0.0000 -31788.4873 2992.2738 0.0000 0.0000 5660.4262 -22627.3083 305.5955 -28287.7345 -22617.6085 302.6699 -90.5890 -72.0923 91032.9732 -24.5694 -23.3376 PRESSURE: 36000 121.541 -123.835 301.551 -123.835 -358.795 231.511 301.551 231.511 -195.254 GPRESSURE: 36000 254.067 54.3402 76.984 -243.235 -427.123 213.889 316.128 193.246 -115.009 PRESSAVG: 36000 154.341 -149.24 99.5367 -149.24 -128.899 -23.0209 99.5367 -23.0209 -21.0468 GPRESSAVG: 36000 159.306 -140.321 107.738 -160.907 -134.48 -12.8595 95.1578 -25.859 -19.004 TIMING: 36000 CPU: 6793.18, 0.194816/step Wall: 9434.11, 0.292989/step, 37.8444 hours remaining, 23.208847 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36000 61.0427 134.7940 308.8352 0.0000 -31913.4066 3106.1393 0.0000 0.0000 5544.5929 -22758.0026 299.3419 -28302.5954 -22744.6702 302.5347 -144.1691 -96.0219 91650.7260 1.4652 1.9406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 36000 WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36100 300.108 -86.0226 222.419 -86.0226 -424.819 -257.092 222.419 -257.092 -34.3472 GPRESSURE: 36100 380.512 -304.312 251.694 191.136 -486.321 -137.947 146.44 -311.85 23.7248 PRESSAVG: 36100 199.573 94.9653 54.8558 94.9653 -278.923 -46.2099 54.8558 -46.2099 30.7065 GPRESSAVG: 36100 199.263 89.6995 60.1771 100.16 -274.179 -49.9565 52.4025 -44.4325 27.7134 ENERGY: 36100 54.1075 127.5532 316.9734 0.0000 -31870.4933 3056.0144 0.0000 0.0000 5604.6467 -22711.1979 302.5841 -28315.8446 -22702.2852 300.9833 -53.0192 -27.3615 91636.9665 -16.2145 -15.7340 LDB: ============= START OF LOAD BALANCING ============== 9466.61 LDB: ============== END OF LOAD BALANCING =============== 9466.61 LDB: ============= START OF LOAD BALANCING ============== 9477.43 LDB: TIME 9477.43 LOAD: AVG 9.70001 MAX 10.3563 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.09302 LDB: TIME 9477.43 LOAD: AVG 9.70001 MAX 10.1802 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.09302 LDB: ============== END OF LOAD BALANCING =============== 9477.43 PRESSURE: 36200 -214.85 306.386 -30.5032 306.386 -323.299 -8.64614 -30.5032 -8.64614 -233.514 GPRESSURE: 36200 -150.313 291.159 -46.8504 368.183 -344.463 -41.6594 164.7 -88.5113 -165.895 PRESSAVG: 36200 103.722 13.199 150.232 13.199 -252.915 -24.6776 150.232 -24.6776 179.701 GPRESSAVG: 36200 105.095 13.6163 152.018 13.7981 -251.716 -22.3039 150.921 -28.1786 182.401 ENERGY: 36200 54.3942 128.0177 315.3970 0.0000 -31786.5115 2987.5879 0.0000 0.0000 5552.4518 -22748.6629 299.7662 -28301.1147 -22731.5367 301.8284 -257.2208 -220.2236 91612.0984 10.1695 11.9265 WRITING COORDINATES TO DCD FILE AT STEP 36250 PRESSURE: 36300 -56.4801 92.3766 17.4863 92.3766 -576.349 -427.392 17.4863 -427.392 -175.976 GPRESSURE: 36300 -132.152 -82.1947 25.1344 -96.7747 -500.468 -334.127 -169.256 -337.604 -37.6486 PRESSAVG: 36300 151.844 72.8652 89.7585 72.8652 -97.7131 -11.8703 89.7585 -11.8703 -11.8834 GPRESSAVG: 36300 151.539 67.5181 79.5879 71.2641 -101.629 -7.42083 92.6341 -8.95131 -6.45231 ENERGY: 36300 61.4457 153.5706 310.6506 0.0000 -31940.1664 3090.8964 0.0000 0.0000 5598.6547 -22724.9484 302.2606 -28323.6031 -22711.0234 302.2876 -269.6015 -223.4228 91497.2769 14.0824 14.4861 PRESSURE: 36400 -164.931 142.718 -196.132 142.718 -322.887 184.808 -196.132 184.808 -724.727 GPRESSURE: 36400 -122.362 -25.5108 -208.474 333.853 -266.634 120.412 -197.724 283.591 -782.267 PRESSAVG: 36400 2.36627 -1.84252 -55.4229 -1.84252 -146.151 -54.1092 -55.4229 -54.1092 180.964 GPRESSAVG: 36400 4.22616 -2.89006 -56.6239 1.2328 -143.117 -56.9826 -49.2715 -53.7099 173.893 ENERGY: 36400 75.3923 147.5652 311.7345 0.0000 -31864.2522 3026.0384 0.0000 0.0000 5589.0162 -22714.5056 301.7403 -28303.5218 -22703.8485 301.7610 -404.1818 -390.4211 91889.6398 12.3930 11.6675 PRESSURE: 36500 643.725 438.112 238.075 438.112 803.548 287.97 238.075 287.97 -41.291 GPRESSURE: 36500 707.521 380.746 -23.7947 438.838 649.618 245.806 454.216 460.136 132.356 PRESSAVG: 36500 102.23 135.142 30.3711 135.142 77.7946 -56.277 30.3711 -56.277 -134.423 GPRESSAVG: 36500 103.26 141.742 33.67 124.777 74.2371 -60.1942 14.591 -57.6689 -128.848 ENERGY: 36500 74.3346 130.7078 311.2589 0.0000 -32191.1639 3324.6487 0.0000 0.0000 5562.1078 -22788.1061 300.2875 -28350.2139 -22781.6841 303.0711 468.6605 496.4983 91301.6108 15.2005 16.2164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36500 WRITING COORDINATES TO DCD FILE AT STEP 36500 WRITING COORDINATES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36600 718.617 54.6267 170.408 54.6267 360.493 231.63 170.408 231.63 648.177 GPRESSURE: 36600 667.401 56.5051 14.4905 -28.1159 312.972 59.7822 304.522 212.751 850.958 PRESSAVG: 36600 -26.0231 138.194 92.642 138.194 74.6889 16.463 92.642 16.463 15.8325 GPRESSAVG: 36600 -19.7128 146.646 99.4556 137.881 72.4477 18.8066 92.4247 15.8614 13.2599 ENERGY: 36600 55.1959 139.5919 314.0562 0.0000 -32311.3180 3358.9684 0.0000 0.0000 5599.9851 -22843.5205 302.3324 -28443.5056 -22828.0921 301.6556 575.7622 610.4436 91220.2985 21.4994 21.9983 PRESSURE: 36700 492.386 183.795 44.2327 183.795 571.417 -278.299 44.2327 -278.299 165.053 GPRESSURE: 36700 708.286 228.225 24.6916 273.635 461.13 -420.743 11.0974 -243.289 104.72 PRESSAVG: 36700 77.1004 107.301 103.558 107.301 122.528 1.15067 103.558 1.15067 -68.6445 GPRESSAVG: 36700 72.6329 102.643 96.6749 110.296 124.227 -0.9695 100.476 0.272867 -67.2753 ENERGY: 36700 64.0795 138.9555 320.6798 0.0000 -32294.2149 3312.1661 0.0000 0.0000 5627.5285 -22830.8055 303.8195 -28458.3340 -22817.8035 301.0832 409.6188 424.7120 91396.3010 43.6612 43.1948 WRITING COORDINATES TO DCD FILE AT STEP 36750 PRESSURE: 36800 -496.259 -271.371 354.59 -271.371 -261.855 -97.6017 354.59 -97.6017 -441.133 GPRESSURE: 36800 -390.837 -39.1951 288.239 -196.613 -230.416 25.518 184.929 -130.153 -454.666 PRESSAVG: 36800 -58.9722 -21.4533 2.13046 -21.4533 87.1843 -12.6505 2.13046 -12.6505 -181.928 GPRESSAVG: 36800 -60.679 -23.6523 6.68321 -24.6916 88.8937 -3.16364 13.0308 -3.16246 -182.422 ENERGY: 36800 69.5457 135.4423 320.4273 0.0000 -31913.9482 3073.7728 0.0000 0.0000 5463.0245 -22851.7356 294.9382 -28314.7601 -22841.5383 298.8561 -399.7491 -358.6393 92148.4191 -51.2387 -51.4025 PRESSURE: 36900 25.5194 -257.65 -107.274 -257.65 -133.396 -100.855 -107.274 -100.855 -107.185 GPRESSURE: 36900 160.875 -139.024 -128.983 -63.6611 -155.304 -147.706 -131.87 -56.6697 -102.096 PRESSAVG: 36900 23.0635 72.2422 71.4083 72.2422 89.1791 -70.0167 71.4083 -70.0167 -67.8007 GPRESSAVG: 36900 23.6694 71.4643 76.2726 83.9086 89.2359 -79.882 63.3253 -76.9955 -68.2184 ENERGY: 36900 55.3440 137.6487 312.4431 0.0000 -31999.9558 3128.5698 0.0000 0.0000 5587.1491 -22778.8010 301.6395 -28365.9501 -22768.2423 302.0182 -71.6869 -32.1750 91737.2407 14.8140 14.8956 PRESSURE: 37000 -740.247 -32.9356 3.60968 -32.9356 -996.367 66.3208 3.60968 66.3208 -257.944 GPRESSURE: 37000 -727.133 -323.919 -91.8692 184.165 -955.68 204.788 31.3851 -24.3017 -248.16 PRESSAVG: 37000 57.727 -81.4903 -23.5504 -81.4903 -121.055 -40.9363 -23.5504 -40.9363 64.6331 GPRESSAVG: 37000 51.5153 -83.2089 -22.6827 -77.8889 -114.677 -33.6448 -25.8242 -49.1144 62.3726 TIMING: 37000 CPU: 6978.82, 0.185632/step Wall: 9644.67, 0.210561/step, 27.139 hours remaining, 23.056686 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37000 64.8834 140.3355 313.9821 0.0000 -31926.0139 2921.8593 0.0000 0.0000 5639.1243 -22845.8294 304.4455 -28484.9537 -22827.0953 301.2071 -664.8526 -643.6577 91744.8436 0.4350 -0.2630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 37000 WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37100 -339.072 -131.131 -295.156 -131.131 728.917 53.8045 -295.156 53.8045 -182.113 GPRESSURE: 37100 -133.164 -245.113 -193.191 112.72 625.046 114.523 -459.688 48.3814 -194.86 PRESSAVG: 37100 -100.36 -139.352 -40.5255 -139.352 208.517 0.53092 -40.5255 0.53092 24.4953 GPRESSAVG: 37100 -99.9764 -137.665 -43.5273 -144.046 204.67 -11.0333 -44.0056 14.9834 30.3419 ENERGY: 37100 63.5979 151.0273 308.0660 0.0000 -32044.1840 3127.0386 0.0000 0.0000 5521.2388 -22873.2154 298.0811 -28394.4542 -22856.7810 302.1244 69.2440 99.0074 90660.0958 44.2176 45.0118 PRESSURE: 37200 181.211 -214.051 -156.968 -214.051 -208.355 -184.859 -156.968 -184.859 -319.476 GPRESSURE: 37200 142.019 -58.6382 -76.9668 -361.454 -99.0484 -39.5402 -175.598 -171.512 -315.832 PRESSAVG: 37200 -145.682 73.8352 33.5963 73.8352 313.902 25.2001 33.5963 25.2001 -216.838 GPRESSAVG: 37200 -148.919 73.1025 27.0768 75.6084 318.249 31.6351 32.3742 16.4598 -219.135 ENERGY: 37200 75.1765 141.2028 313.1316 0.0000 -32172.6616 3110.6631 0.0000 0.0000 5562.2480 -22970.2396 300.2951 -28532.4875 -22964.1906 299.4989 -115.5398 -90.9538 90631.6504 -16.2061 -16.6013 WRITING COORDINATES TO DCD FILE AT STEP 37250 PRESSURE: 37300 627.414 -20.8251 -212.575 -20.8251 783.523 -270.07 -212.575 -270.07 642.922 GPRESSURE: 37300 662.26 -244.438 -112.336 250.435 806.388 -53.4799 -278.999 -164.154 652.974 PRESSAVG: 37300 54.2889 -159.623 -215.275 -159.623 70.7492 -16.2739 -215.275 -16.2739 -90.6702 GPRESSAVG: 37300 53.627 -157.017 -209.72 -160.469 72.6924 -12.5341 -205.674 -20.2295 -92.0162 ENERGY: 37300 59.7038 128.6785 315.6707 0.0000 -32363.4398 3307.3221 0.0000 0.0000 5545.3889 -23006.6759 299.3849 -28552.0648 -22992.6981 301.6810 684.6194 707.2075 89998.9223 11.4560 11.4344 PRESSURE: 37400 442.809 255.6 -175.989 255.6 -251.944 115.055 -175.989 115.055 -185.896 GPRESSURE: 37400 389.408 327.222 -334.946 204.964 -146.177 -60.1512 -162.609 195.592 -145.818 PRESSAVG: 37400 -137.35 -71.5488 -143.598 -71.5488 59.8887 50.7273 -143.598 50.7273 35.37 GPRESSAVG: 37400 -137.028 -74.5976 -143.084 -67.3955 60.4104 49.6534 -139.706 55.5035 34.7086 ENERGY: 37400 68.1521 123.6882 311.1819 0.0000 -32111.0152 3100.0600 0.0000 0.0000 5588.7713 -22919.1617 301.7270 -28507.9330 -22910.0720 298.4287 1.6565 32.4709 90723.0891 -14.0304 -13.9697 PRESSURE: 37500 -718.032 -159.108 -262.879 -159.108 -623.28 243.776 -262.879 243.776 -235.688 GPRESSURE: 37500 -649.189 -42.4374 -278.391 108.181 -486.139 238.106 -330.557 218.42 -313.309 PRESSAVG: 37500 -14.8964 -45.2334 -3.83281 -45.2334 -22.697 91.9608 -3.83281 91.9608 77.8226 GPRESSAVG: 37500 -12.5225 -46.1849 -7.87663 -45.9915 -20.169 86.3767 0.253358 103.779 75.655 ENERGY: 37500 49.6431 136.7974 309.1137 0.0000 -31821.0198 2910.7272 0.0000 0.0000 5486.8699 -22927.8685 296.2256 -28414.7384 -22908.0909 297.6504 -525.6666 -482.8789 91046.4967 13.4098 14.3212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37500 WRITING COORDINATES TO DCD FILE AT STEP 37500 WRITING COORDINATES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37600 -688.012 157.421 338.376 157.421 144.342 14.2801 338.376 14.2801 -403.18 GPRESSURE: 37600 -550.577 412.44 102.017 -88.901 142.701 -47.9822 482.556 -11.4988 -446.461 PRESSAVG: 37600 -70.147 -74.3215 -31.6155 -74.3215 -12.4654 -17.4737 -31.6155 -17.4737 14.593 GPRESSAVG: 37600 -71.9771 -79.2296 -31.5618 -77.2218 -7.7452 -10.8437 -27.8714 -28.4909 12.4684 ENERGY: 37600 57.3739 136.3414 308.0650 0.0000 -32003.5960 3053.1222 0.0000 0.0000 5509.7440 -22938.9495 297.4605 -28448.6934 -22924.5598 298.5767 -315.6164 -284.7790 91782.2997 -22.6731 -22.4180 PRESSURE: 37700 -257.688 -196.202 -436.878 -196.202 -456.963 134.224 -436.878 134.224 21.2607 GPRESSURE: 37700 -321.672 -286.615 -173.684 -191.344 -358.571 400.406 -410.903 -78.4254 100.707 PRESSAVG: 37700 109.322 -74.3022 -117.259 -74.3022 -122.251 80.0365 -117.259 80.0365 -71.389 GPRESSAVG: 37700 107.618 -66.249 -110.792 -87.166 -122.735 88.4803 -115.624 77.4894 -67.6114 ENERGY: 37700 65.2629 137.0499 310.0155 0.0000 -32133.0425 3105.3816 0.0000 0.0000 5594.4208 -22920.9118 302.0320 -28515.3325 -22906.1791 298.1882 -231.1304 -193.1789 91091.7545 -28.1060 -27.5761 WRITING COORDINATES TO DCD FILE AT STEP 37750 PRESSURE: 37800 -407.486 -134.488 306.365 -134.488 20.4592 -91.7299 306.365 -91.7299 -58.0293 GPRESSURE: 37800 -446.347 -258.785 277.144 -176.532 122.933 58.2071 334.947 -255.371 -52.8799 PRESSAVG: 37800 26.6582 -116.569 218.757 -116.569 -103.564 168.257 218.757 168.257 120.581 GPRESSAVG: 37800 30.9804 -110.009 213.461 -114.542 -107.054 161.23 225.762 171.786 120.026 ENERGY: 37800 64.5228 134.1983 311.5964 0.0000 -32112.2761 3126.7157 0.0000 0.0000 5452.1055 -23023.1375 294.3487 -28475.2430 -23002.6767 298.0999 -148.3519 -125.4313 91134.5326 14.5584 14.6505 PRESSURE: 37900 429.428 60.6612 15.4442 60.6612 -74.8233 -203.736 15.4442 -203.736 228.823 GPRESSURE: 37900 579.382 131.876 41.172 209.299 -96.3165 -33.6794 118.046 -191.374 183.077 PRESSAVG: 37900 97.9014 -86.0196 -20.2535 -86.0196 -75.8826 46.6484 -20.2535 46.6484 -103.309 GPRESSAVG: 37900 94.9936 -95.0245 -17.5654 -76.9118 -73.9219 43.796 -27.1966 34.3363 -99.8677 ENERGY: 37900 49.2280 131.9714 315.7362 0.0000 -32278.7674 3255.5149 0.0000 0.0000 5428.3456 -23097.9712 293.0660 -28526.3168 -23081.8421 296.9708 194.4759 222.0476 91456.5942 -27.0967 -26.2654 PRESSURE: 38000 1074.97 266.091 -289.334 266.091 -503.994 218.87 -289.334 218.87 539.461 GPRESSURE: 38000 926.418 230.69 -353.746 150.443 -406.025 216.45 -363.901 111.127 665.849 PRESSAVG: 38000 341.432 12.8622 -2.65859 12.8622 -277.635 -45.5659 -2.65859 -45.5659 52.9609 GPRESSAVG: 38000 339.385 5.04286 -6.2558 20.4962 -273.557 -42.1252 5.32114 -43.806 53.3651 TIMING: 38000 CPU: 7153.03, 0.174215/step Wall: 9895.46, 0.250792/step, 32.2547 hours remaining, 22.642715 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38000 49.9690 150.9148 316.3221 0.0000 -32351.4136 3278.0473 0.0000 0.0000 5523.2418 -23032.9186 298.1892 -28556.1604 -23026.4806 297.5031 370.1472 395.4140 91210.2602 38.9192 39.7310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 38000 WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38100 -401.305 88.0245 62.0215 88.0245 -17.8293 -139.247 62.0215 -139.247 84.0273 GPRESSURE: 38100 -198.012 88.6418 45.188 24.8117 10.585 -59.1854 -85.3976 -214.388 -71.5442 PRESSAVG: 38100 265.547 168.082 -77.1048 168.082 -148.332 9.84525 -77.1048 9.84525 35.5491 GPRESSAVG: 38100 269.404 181.39 -71.8424 157.806 -147.431 -5.48166 -83.4479 18.789 31.9255 ENERGY: 38100 52.1611 146.5638 316.7570 0.0000 -32164.5618 3126.2391 0.0000 0.0000 5477.4558 -23045.3849 295.7173 -28522.8408 -23033.1851 297.0463 -111.7025 -86.3239 91405.4112 50.9213 51.2994 LDB: ============= START OF LOAD BALANCING ============== 9934.84 LDB: ============== END OF LOAD BALANCING =============== 9934.84 LDB: ============= START OF LOAD BALANCING ============== 9952.93 LDB: TIME 9952.93 LOAD: AVG 14.4801 MAX 20.1218 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 5.76202 LDB: TIME 9952.93 LOAD: AVG 14.4801 MAX 15.1973 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 5.76202 LDB: ============== END OF LOAD BALANCING =============== 9952.94 PRESSURE: 38200 345.57 -126.849 6.55416 -126.849 198.679 40.2214 6.55416 40.2214 14.405 GPRESSURE: 38200 376.401 -109.839 56.0903 -106.626 242.494 -150.389 -36.6857 -111.732 42.2542 PRESSAVG: 38200 -157.568 150.069 -92.0831 150.069 209.346 -6.86025 -92.0831 -6.86025 -13.7764 GPRESSAVG: 38200 -158.549 154.077 -91.3406 149.925 210.519 4.76275 -96.0429 -4.53283 -13.6864 ENERGY: 38200 64.7589 146.9077 315.2720 0.0000 -32364.3919 3241.9201 0.0000 0.0000 5515.7525 -23079.7806 297.7849 -28595.5331 -23064.7106 296.2876 186.2179 220.3830 90921.2015 12.6672 12.7612 WRITING COORDINATES TO DCD FILE AT STEP 38250 PRESSURE: 38300 176.482 -158.911 36.6511 -158.911 285.764 58.517 36.6511 58.517 99.1888 GPRESSURE: 38300 247.685 63.7072 209.214 -309.957 361.842 30.4159 14.057 156.104 63.4033 PRESSAVG: 38300 79.9855 113.036 -89.2594 113.036 172.91 -33.58 -89.2594 -33.58 -216.292 GPRESSAVG: 38300 80.1812 104.51 -84.3214 114.547 166.013 -37.1361 -86.1885 -29.1394 -211.52 ENERGY: 38300 63.5194 150.1405 309.7649 0.0000 -32440.6620 3251.6513 0.0000 0.0000 5573.0716 -23092.5142 300.8794 -28665.5858 -23077.8509 296.7787 187.1449 224.3099 90769.4606 12.2013 11.5579 PRESSURE: 38400 283.524 -353.805 233.305 -353.805 498.716 165.056 233.305 165.056 -33.2127 GPRESSURE: 38400 367.838 -479.444 144.085 -97.1219 469.375 147.064 174.386 89.9122 37.6742 PRESSAVG: 38400 -111.547 -89.8987 56.1937 -89.8987 158.245 -54.7091 56.1937 -54.7091 -3.50582 GPRESSAVG: 38400 -112.111 -83.7653 49.1372 -80.8815 159.159 -50.643 61.2022 -67.162 -5.82279 ENERGY: 38400 64.5038 149.4274 312.5775 0.0000 -32371.0229 3246.8767 0.0000 0.0000 5432.9427 -23164.6949 293.3141 -28597.6376 -23155.1975 295.1801 249.6756 291.6290 90546.7633 14.3973 13.7420 PRESSURE: 38500 -309.6 -27.1961 -34.8814 -27.1961 237.096 147.226 -34.8814 147.226 -615.881 GPRESSURE: 38500 -291.038 1.58443 80.811 40.0881 188.171 148.771 26.3241 162.919 -509.807 PRESSAVG: 38500 43.1301 -92.5142 -7.8502 -92.5142 -8.91436 76.7897 -7.8502 76.7897 -93.9601 GPRESSAVG: 38500 45.9765 -91.2983 -13.4967 -97.1178 -4.36322 74.6648 -10.9148 81.6246 -100.739 ENERGY: 38500 64.4232 152.8776 318.9446 0.0000 -32253.1839 3140.5367 0.0000 0.0000 5404.7249 -23171.6769 291.7907 -28576.4018 -23158.4136 295.1768 -229.4620 -204.2250 90739.5665 -19.9148 -19.7086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38500 WRITING COORDINATES TO DCD FILE AT STEP 38500 WRITING COORDINATES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38600 -342.567 -38.995 -111.77 -38.995 404.634 293.623 -111.77 293.623 104.4 GPRESSURE: 38600 -385.921 144.517 -154.69 -178.811 563.891 169.169 -120.48 333.757 97.9773 PRESSAVG: 38600 -157.369 -172.737 -37.04 -172.737 276.896 -117.318 -37.04 -117.318 -118.105 GPRESSAVG: 38600 -159.529 -168.154 -26.7064 -177.496 276.223 -120.555 -39.8039 -121.509 -115.492 ENERGY: 38600 54.9823 144.0751 317.2134 0.0000 -32188.8749 3123.2659 0.0000 0.0000 5458.6063 -23090.7318 294.6997 -28549.3382 -23082.4816 296.5543 55.4889 91.9824 90731.5295 0.4741 0.4009 PRESSURE: 38700 -129.45 275.612 137.19 275.612 -340.92 -5.78918 137.19 -5.78918 339.233 GPRESSURE: 38700 -87.7235 75.0382 16.9822 296.332 -324.506 -105.303 278.207 -216.139 353.935 PRESSAVG: 38700 -24.4062 -108.791 104.258 -108.791 -67.2366 -55.1905 104.258 -55.1905 70.8216 GPRESSAVG: 38700 -25.7031 -123.309 95.5199 -94.956 -66.163 -45.4019 115.678 -60.6446 72.5192 ENERGY: 38700 48.9451 148.4816 312.3234 0.0000 -32263.5138 3141.0366 0.0000 0.0000 5550.3146 -23062.4124 299.6508 -28612.7271 -23049.6576 297.0654 -43.7125 -19.4315 91094.9695 -6.9404 -6.4489 WRITING COORDINATES TO DCD FILE AT STEP 38750 PRESSURE: 38800 -243.448 -85.5494 83.9659 -85.5494 -257.279 257.632 83.9659 257.632 -493.056 GPRESSURE: 38800 -259.619 -175.44 91.9983 -180.989 -239.512 444.818 74.7734 115.979 -427.293 PRESSAVG: 38800 -124.707 -81.2994 17.9773 -81.2994 137.852 62.0814 17.9773 62.0814 49.0276 GPRESSAVG: 38800 -122.007 -81.0897 20.4216 -83.4365 140.182 56.7457 10.5242 64.8852 42.9891 ENERGY: 38800 64.4116 153.0493 312.8782 0.0000 -32207.4724 3115.0045 0.0000 0.0000 5503.2876 -23058.8412 297.1119 -28562.1288 -23047.0657 297.8795 -331.2609 -308.8081 91310.6853 20.7244 20.3880 PRESSURE: 38900 -76.4547 337.663 56.9297 337.663 -380.537 -115.48 56.9297 -115.48 332.168 GPRESSURE: 38900 -9.4978 254.938 99.2462 296.709 -350.404 -226.186 117.714 -26.7239 344.548 PRESSAVG: 38900 -24.0082 -79.2764 151.774 -79.2764 -22.6707 18.0552 151.774 18.0552 -26.0237 GPRESSAVG: 38900 -29.6317 -74.7709 150.323 -84.1629 -25.4048 8.84608 151.405 30.1414 -21.7276 ENERGY: 38900 58.3523 143.0882 313.2245 0.0000 -32162.4332 3081.3698 0.0000 0.0000 5528.7738 -23037.6245 298.4879 -28566.3984 -23017.2130 298.0642 -41.6078 -5.1180 90351.0194 -24.2342 -25.5880 PRESSURE: 39000 -56.6295 -162.359 16.1433 -162.359 -36.4094 -80.059 16.1433 -80.059 -124.138 GPRESSURE: 39000 65.4412 100.959 142.795 -59.8053 16.2675 63.0028 -143.344 -83.4591 -209.747 PRESSAVG: 39000 13.2676 5.26071 150.296 5.26071 54.9395 -143.381 150.296 -143.381 -9.9354 GPRESSAVG: 39000 13.4022 0.493255 148.326 15.538 50.7772 -146.451 148.881 -145.47 -4.47361 TIMING: 39000 CPU: 7395.69, 0.242663/step Wall: 10187.4, 0.291894/step, 37.4597 hours remaining, 27.832596 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 39000 56.9640 145.9674 315.4405 0.0000 -32233.6813 3153.2234 0.0000 0.0000 5482.6639 -23079.4221 295.9985 -28562.0860 -23066.3133 295.4892 -72.3923 -42.6793 91111.5692 19.4239 19.9019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 39000 WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39100 214.726 194.19 -114.313 194.19 813.805 221.963 -114.313 221.963 -809.397 GPRESSURE: 39100 145.142 8.26843 4.44545 223.73 798.927 213.19 -355.946 309.411 -614.456 PRESSAVG: 39100 35.3309 -27.758 -91.2789 -27.758 278.462 -114.844 -91.2789 -114.844 -175.901 GPRESSAVG: 39100 33.7364 -20.3052 -88.6378 -36.8879 278.277 -106.343 -95.3511 -120.796 -172.248 ENERGY: 39100 63.7827 141.9947 314.7766 0.0000 -32277.6401 3224.4803 0.0000 0.0000 5575.7141 -22956.8917 301.0221 -28532.6058 -22943.2009 296.0634 73.0446 109.8710 91405.2103 45.9640 46.5884 PRESSURE: 39200 -558.799 11.4925 -93.6625 11.4925 -605.195 384.135 -93.6625 384.135 -399.38 GPRESSURE: 39200 -454.24 -83.0028 -84.5933 -31.379 -540.102 407.877 -68.9483 353.128 -487.599 PRESSAVG: 39200 -67.7109 100.269 39.2215 100.269 163.325 67.1877 39.2215 67.1877 -119.405 GPRESSAVG: 39200 -69.0207 100.07 46.8043 101.307 168.998 57.4837 43.8827 60.7775 -122.681 ENERGY: 39200 57.5881 141.9630 308.8169 0.0000 -31895.2369 2952.6585 0.0000 0.0000 5534.2437 -22899.9667 298.7832 -28434.2104 -22887.4062 299.0947 -521.1245 -493.9802 91712.3848 -7.9303 -7.5679 WRITING COORDINATES TO DCD FILE AT STEP 39250 PRESSURE: 39300 68.0792 -208.322 -176.749 -208.322 -102.203 -464.771 -176.749 -464.771 -596.371 GPRESSURE: 39300 68.541 -268.912 -193.408 -305.583 -63.8694 -387.299 -95.0008 -453.744 -507.719 PRESSAVG: 39300 44.028 67.547 158.989 67.547 146.149 -2.17376 158.989 -2.17376 -312.866 GPRESSAVG: 39300 45.0273 66.0068 152.199 67.0294 147.844 -5.69546 157.275 6.48155 -313.487 ENERGY: 39300 82.5456 130.1662 316.4296 0.0000 -32159.9060 3201.6083 0.0000 0.0000 5610.8207 -22818.3355 302.9174 -28429.1562 -22806.1273 300.1749 -210.1648 -167.6826 91704.9241 -40.8965 -40.2054 PRESSURE: 39400 68.8277 155.015 -477.35 155.015 -305.394 77.6216 -477.35 77.6216 -552.689 GPRESSURE: 39400 -22.6505 166.01 -361.262 -33.3012 -263.731 15.255 -400.06 -43.5402 -444.442 PRESSAVG: 39400 39.8639 56.5159 -38.6585 56.5159 -174.275 -61.4167 -38.6585 -61.4167 35.9856 GPRESSAVG: 39400 40.4381 64.3216 -37.4344 52.1955 -177.828 -57.1901 -27.1462 -62.9631 39.4621 ENERGY: 39400 60.9645 137.2355 310.1030 0.0000 -31913.8872 3004.8050 0.0000 0.0000 5595.8683 -22804.9108 302.1102 -28400.7791 -22792.9923 301.8063 -263.0849 -243.6079 91778.4655 -32.8085 -32.6425 PRESSURE: 39500 266.612 -283.809 -126.331 -283.809 346.573 131.945 -126.331 131.945 173.089 GPRESSURE: 39500 368.552 -366.953 -137.156 -160.767 302.879 133.599 -125.003 -65.626 241.544 PRESSAVG: 39500 -69.1925 41.478 -41.4194 41.478 -32.9646 -76.0424 -41.4194 -76.0424 137.821 GPRESSAVG: 39500 -68.9882 30.516 -46.3465 50.1462 -34.393 -75.3235 -37.1864 -64.8437 139.873 ENERGY: 39500 62.9600 151.1926 309.2144 0.0000 -32222.7343 3254.4467 0.0000 0.0000 5557.6964 -22887.2243 300.0494 -28444.9206 -22869.3717 301.0819 262.0912 304.3250 91235.2721 11.8880 12.1640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39500 WRITING COORDINATES TO DCD FILE AT STEP 39500 WRITING COORDINATES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 39600 289.767 305.75 120.387 305.75 -132.308 -90.2279 120.387 -90.2279 -117.262 GPRESSURE: 39600 407.629 434.549 146.817 317.132 -164.973 20.9451 346.863 -160.809 -73.09 PRESSAVG: 39600 -10.6458 82.1314 56.0387 82.1314 -68.2727 87.1649 56.0387 87.1649 50.4813 GPRESSAVG: 39600 -9.58364 76.9097 54.265 97.1025 -68.5679 101.413 37.7283 70.1454 48.0181 ENERGY: 39600 66.0193 144.8264 310.7621 0.0000 -32157.7047 3187.9408 0.0000 0.0000 5562.7720 -22885.3840 300.3234 -28448.1561 -22872.3600 300.4369 13.3990 56.5219 91061.9740 -9.4791 -10.0445 PRESSURE: 39700 -179.68 -109.325 -212.515 -109.325 29.9664 -138.617 -212.515 -138.617 385.348 GPRESSURE: 39700 -169.303 -83.9906 -141.072 -251.625 115.915 -34.3622 -224.151 -312.56 387.988 PRESSAVG: 39700 82.3382 125.856 -81.3635 125.856 -152.438 -71.9931 -81.3635 -71.9931 134.03 GPRESSAVG: 39700 80.0173 124.279 -79.4056 125.437 -148.874 -79.067 -70.4508 -62.8949 131.969 ENERGY: 39700 63.5227 145.8713 309.5975 0.0000 -32108.1528 3133.0559 0.0000 0.0000 5577.3282 -22878.7773 301.1092 -28456.1054 -22865.1965 300.6122 78.5449 111.5331 90678.6197 21.3100 21.0377 WRITING COORDINATES TO DCD FILE AT STEP 39750 PRESSURE: 39800 -26.8817 -405.735 207.298 -405.735 280.897 -353.061 207.298 -353.061 699.317 GPRESSURE: 39800 13.2081 -514.882 -145.395 -525.29 383.777 -59.008 406.495 -410.208 633.927 PRESSAVG: 39800 -43.7692 57.0022 139.221 57.0022 -88.8674 28.0412 139.221 28.0412 36.8544 GPRESSAVG: 39800 -45.5329 56.8999 137.268 50.187 -87.4681 25.4109 137.478 29.1137 41.0569 ENERGY: 39800 65.7555 148.7236 316.9304 0.0000 -32275.8260 3216.8759 0.0000 0.0000 5647.0326 -22880.5080 304.8724 -28527.5406 -22867.8571 299.8446 317.7774 343.6374 90251.5611 -31.9274 -30.6480 PRESSURE: 39900 472.03 272.584 -277.019 272.584 -222.624 137.264 -277.019 137.264 -178.695 GPRESSURE: 39900 531.1 219.487 -112.876 361.365 -234.042 -111.757 -290.199 369.68 -183.331 PRESSAVG: 39900 147.821 -96.3602 -53.0695 -96.3602 -16.9566 120.808 -53.0695 120.808 -75.42 GPRESSAVG: 39900 145.746 -92.348 -46.4126 -95.294 -17.4373 115.968 -54.5005 127.731 -76.4857 ENERGY: 39900 68.4285 137.6278 315.8609 0.0000 -32248.3266 3174.3510 0.0000 0.0000 5614.2341 -22937.8243 303.1017 -28552.0583 -22923.7235 300.8284 23.5702 37.9090 90523.8731 18.4816 17.2743 PRESSURE: 40000 2.76319 49.947 482.152 49.947 -11.5036 -18.4997 482.152 -18.4997 -460.245 GPRESSURE: 40000 -9.62026 -125.401 383.115 -66.9266 16.2387 -168.413 485.86 184.404 -353.57 PRESSAVG: 40000 144.018 49.5327 83.3885 49.5327 75.5935 56.8905 83.3885 56.8905 -210.429 GPRESSAVG: 40000 136.377 56.4321 83.3218 35.9113 79.5393 59.8605 78.4222 51.8084 -204.538 TIMING: 40000 CPU: 7668.98, 0.273285/step Wall: 10508.2, 0.32087/step, 41.0891 hours remaining, 27.832413 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 66.8443 135.0958 314.1122 0.0000 -32006.3884 3054.6457 0.0000 0.0000 5559.8456 -22875.8447 300.1654 -28435.6903 -22868.2335 300.1154 -156.3285 -115.6506 90300.0452 3.0607 3.7927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 40000 WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40100 -169.984 212.241 358.323 212.241 76.7168 -104.641 358.323 -104.641 -47.2445 GPRESSURE: 40100 -68.545 61.4945 74.5189 351.374 -23.3174 -299.008 650.179 -23.1419 24.6046 PRESSAVG: 40100 -135.991 11.096 155.471 11.096 146.301 -121.308 155.471 -121.308 -23.4998 GPRESSAVG: 40100 -123.479 15.5923 150.912 23.9549 142.584 -104.773 157.628 -133.658 -28.3637 ENERGY: 40100 64.7058 134.5345 315.2605 0.0000 -32055.4404 3079.5472 0.0000 0.0000 5621.4913 -22839.9011 303.4935 -28461.3923 -22821.9738 300.9970 -46.8372 -22.4193 90564.8685 -4.3966 -3.0864 LDB: ============= START OF LOAD BALANCING ============== 10564.7 LDB: ============== END OF LOAD BALANCING =============== 10564.7 LDB: ============= START OF LOAD BALANCING ============== 10577.5 LDB: TIME 10577.5 LOAD: AVG 9.6446 MAX 12.7074 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.13372 LDB: TIME 10577.5 LOAD: AVG 9.6446 MAX 10.1139 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.13372 LDB: ============== END OF LOAD BALANCING =============== 10577.5 PRESSURE: 40200 -566.495 -164.464 40.1324 -164.464 -207.627 -180.945 40.1324 -180.945 -573.078 GPRESSURE: 40200 -539.706 -210.762 116.075 -207.609 -200.251 -248.692 95.3532 21.7008 -493.804 PRESSAVG: 40200 73.0856 -8.79058 63.0537 -8.79058 47.5346 -71.0043 63.0537 -71.0043 -104.844 GPRESSAVG: 40200 68.008 -17.7503 63.152 -12.4572 44.0498 -86.9544 65.0381 -56.0249 -98.2741 ENERGY: 40200 68.2814 130.5652 316.0712 0.0000 -31890.7170 2980.9627 0.0000 0.0000 5524.8492 -22869.9874 298.2760 -28394.8366 -22861.0113 300.7713 -449.0665 -411.2539 90802.6078 5.2588 4.5946 WRITING COORDINATES TO DCD FILE AT STEP 40250 PRESSURE: 40300 298.528 217.007 -109.48 217.007 -177.508 81.6682 -109.48 81.6682 541.87 GPRESSURE: 40300 256.71 38.0124 -65.2902 388.858 -10.5973 -69.9649 -129.35 -4.5471 505.796 PRESSAVG: 40300 -7.41296 -1.93665 -90.186 -1.93665 50.1205 -23.8637 -90.186 -23.8637 -47.1305 GPRESSAVG: 40300 -1.61449 -2.27499 -90.7455 1.07274 57.3991 -9.90442 -94.7831 -24.6923 -59.787 ENERGY: 40300 54.7240 127.8798 308.6631 0.0000 -32179.2618 3233.7276 0.0000 0.0000 5558.7427 -22895.5245 300.1058 -28454.2672 -22880.2633 299.4688 220.9634 250.6362 90900.4076 -1.4743 -1.3341 PRESSURE: 40400 95.7859 93.5731 141.724 93.5731 -313.632 -88.4084 141.724 -88.4084 -179.713 GPRESSURE: 40400 210.156 47.129 317.925 316.754 -368.146 -83.5595 104.766 -110.958 -187.101 PRESSAVG: 40400 87.585 3.89319 28.9885 3.89319 -41.1956 22.6824 28.9885 22.6824 23.5238 GPRESSAVG: 40400 85.4089 6.53036 32.4728 2.42171 -42.44 21.2291 31.9375 22.4897 28.7462 ENERGY: 40400 57.0342 125.4502 317.1683 0.0000 -32023.9529 3081.4190 0.0000 0.0000 5607.7859 -22835.0953 302.7536 -28442.8813 -22817.5027 301.2838 -132.5195 -115.0304 90783.7498 23.3044 23.9050 PRESSURE: 40500 -226.95 49.1896 -109.588 49.1896 -121.716 374.932 -109.588 374.932 -61.364 GPRESSURE: 40500 -339.495 107.147 -201.849 -8.16872 21.2198 288.303 -147.22 518 23.6719 PRESSAVG: 40500 117.634 131.321 -8.03805 131.321 -54.0058 42.0747 -8.03805 42.0747 -14.3452 GPRESSAVG: 40500 114.73 119.522 -17.3757 137.056 -54.3982 30.7811 -5.93372 45.9524 -15.7084 ENERGY: 40500 52.3095 135.7452 312.4672 0.0000 -31987.2187 3058.2699 0.0000 0.0000 5514.4515 -22913.9755 297.7146 -28428.4270 -22900.2894 300.2281 -136.6768 -98.2012 91093.5951 16.4278 14.8743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40500 WRITING COORDINATES TO DCD FILE AT STEP 40500 WRITING COORDINATES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40600 645.058 -219.375 294.782 -219.375 -161.962 -3.74859 294.782 -3.74859 187.188 GPRESSURE: 40600 611.593 -156.932 312.423 -105.131 -80.6562 83.8956 201.892 -7.92391 274.248 PRESSAVG: 40600 38.6093 36.1352 -80.8878 36.1352 -69.5661 102.136 -80.8878 102.136 137.251 GPRESSAVG: 40600 39.5262 34.136 -74.2486 45.2222 -67.0003 107.408 -83.1525 100.598 138.467 ENERGY: 40600 56.3427 149.1459 313.7608 0.0000 -32233.2031 3188.3257 0.0000 0.0000 5559.0186 -22966.6094 300.1207 -28525.6280 -22960.0282 299.3536 223.4278 268.3948 90773.6460 35.4314 36.9975 PRESSURE: 40700 24.9426 30.5402 282.862 30.5402 379.09 82.6376 282.862 82.6376 -177.82 GPRESSURE: 40700 80.2724 130.912 538.513 -79.7272 297.16 44.4948 168.01 55.5624 -18.8839 PRESSAVG: 40700 -36.5798 -20.576 83.025 -20.576 -136.247 -144.254 83.025 -144.254 171.233 GPRESSAVG: 40700 -31.4394 -12.4528 87.9776 -29.342 -139.486 -133.414 83.6252 -150.594 168.131 ENERGY: 40700 61.2890 134.2634 322.4301 0.0000 -32267.8186 3219.0937 0.0000 0.0000 5565.5185 -22965.2239 300.4717 -28530.7424 -22958.6281 297.7726 75.4042 119.5162 91032.9182 -0.5312 -0.9313 WRITING COORDINATES TO DCD FILE AT STEP 40750 PRESSURE: 40800 38.1338 -376.455 173.985 -376.455 484.141 -42.3147 173.985 -42.3147 247.622 GPRESSURE: 40800 264.465 -264.07 271.045 -430.401 455.786 2.33261 100.414 89.08 173.177 PRESSAVG: 40800 64.4232 -170.915 144.501 -170.915 129.421 10.2287 144.501 10.2287 -215.64 GPRESSAVG: 40800 64.5407 -173.471 138.293 -168.28 128.677 1.67274 146.033 20.3016 -210.659 ENERGY: 40800 60.3481 141.2889 318.1103 0.0000 -32210.5778 3219.3781 0.0000 0.0000 5553.0627 -22918.3896 299.7992 -28471.4523 -22908.3393 300.9345 256.6325 297.8091 90958.7457 -7.2654 -5.8138 PRESSURE: 40900 -418.202 288.9 -79.2283 288.9 -198.456 328.474 -79.2283 328.474 -738.732 GPRESSURE: 40900 -376.851 290.754 71.3409 352.971 -268.569 175.131 -169.08 342.842 -624.786 PRESSAVG: 40900 -15.4656 -8.5943 70.0664 -8.5943 44.0375 44.9267 70.0664 44.9267 118.9 GPRESSAVG: 40900 -14.374 -9.16973 68.0749 -9.04053 39.9346 51.9967 61.9704 40.1928 123.652 ENERGY: 40900 71.9055 147.5755 318.4650 0.0000 -31991.4103 3014.5288 0.0000 0.0000 5623.9951 -22814.9404 303.6287 -28438.9355 -22802.3150 300.2761 -451.7967 -423.4019 91351.9860 49.1572 49.7375 PRESSURE: 41000 -1038.27 290.847 -126.224 290.847 -244.763 100.301 -126.224 100.301 -326.35 GPRESSURE: 41000 -1054.45 164.758 -228.964 320.469 -134.045 -157.284 -135.75 302.56 -294.062 PRESSAVG: 41000 -66.773 116.397 140.837 116.397 229.726 78.1577 140.837 78.1577 -94.282 GPRESSAVG: 41000 -69.4422 124.257 148.157 112.648 237.112 71.6126 146.829 73.733 -99.5422 TIMING: 41000 CPU: 7886.7, 0.217726/step Wall: 10782.2, 0.273926/step, 35.0016 hours remaining, 25.036758 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41000 51.2470 138.1466 314.6434 0.0000 -31954.4810 2936.8097 0.0000 0.0000 5594.2167 -22919.4174 302.0210 -28513.6342 -22906.1557 300.4861 -536.4623 -494.1863 91050.9702 22.8905 22.7093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 41000 WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41100 188.072 -0.231792 -45.2086 -0.231792 -66.8127 424.607 -45.2086 424.607 -197.032 GPRESSURE: 41100 210.72 -187.246 -33.8083 -2.16764 -264.022 447.525 -149.68 449.463 67.2503 PRESSAVG: 41100 46.2975 252.747 65.8369 252.747 -12.4209 258.961 65.8369 258.961 153.28 GPRESSAVG: 41100 47.533 247.21 72.2925 252.598 -12.7284 276.542 63.3486 241.503 153.083 ENERGY: 41100 61.8629 134.9212 312.9000 0.0000 -32152.0621 3110.9250 0.0000 0.0000 5638.6267 -22892.8262 304.4186 -28531.4530 -22883.2094 299.6140 -25.2575 4.6493 90378.5985 62.3856 62.6290 PRESSURE: 41200 -155.467 -87.6565 118.187 -87.6565 391.16 -203.263 118.187 -203.263 804.732 GPRESSURE: 41200 -71.7162 -111.272 73.0655 -122.177 445.241 -239.266 305.51 -77.0176 781.63 PRESSAVG: 41200 100.865 110.491 -57.22 110.491 -6.2504 72.024 -57.22 72.024 -97.7836 GPRESSAVG: 41200 97.0582 110.092 -59.217 110.051 -7.69995 61.1475 -49.8682 81.3823 -98.4517 ENERGY: 41200 54.4717 155.2694 317.5971 0.0000 -32202.4000 3184.9696 0.0000 0.0000 5619.5940 -22870.4982 303.3911 -28490.0923 -22861.3003 299.6898 346.8081 385.0517 89996.3741 -1.0565 -3.0311 WRITING COORDINATES TO DCD FILE AT STEP 41250 PRESSURE: 41300 179.441 -58.2636 -207.139 -58.2636 -512.831 151.01 -207.139 151.01 -603.241 GPRESSURE: 41300 48.0246 -220.478 -199.659 -23.3032 -345.418 186.774 -164.169 202.26 -572.026 PRESSAVG: 41300 -15.9 -108.165 122.176 -108.165 -137.128 62.169 122.176 62.169 222.628 GPRESSAVG: 41300 -12.6869 -103.682 121.944 -112.967 -138.791 56.4152 107.862 81.5247 220.346 ENERGY: 41300 63.4126 157.0577 318.3218 0.0000 -32076.5252 3043.2223 0.0000 0.0000 5588.8773 -22905.6334 301.7328 -28494.5108 -22894.7547 301.2214 -312.2103 -289.8067 91013.8849 23.2002 22.9559 PRESSURE: 41400 247.214 193.546 506.924 193.546 21.5463 -11.1465 506.924 -11.1465 -266.926 GPRESSURE: 41400 175.328 262.922 694.778 215.355 166.083 131.335 348.617 -240.254 -260.294 PRESSAVG: 41400 54.8577 -115.715 67.1047 -115.715 63.367 -134.916 67.1047 -134.916 -149.993 GPRESSAVG: 41400 50.4855 -117.201 61.9833 -110.415 67.5027 -130.057 75.4544 -158.399 -150.412 ENERGY: 41400 69.6438 141.4313 319.0961 0.0000 -32216.1330 3129.8528 0.0000 0.0000 5563.8602 -22992.2489 300.3821 -28556.1092 -22979.3971 300.0665 0.6113 27.0390 90313.4689 -10.5894 -10.8081 PRESSURE: 41500 98.7334 -40.0135 31.6249 -40.0135 734.179 -262.012 31.6249 -262.012 464.922 GPRESSURE: 41500 270.709 -96.7439 47.3276 -169.657 650.252 -127.379 41.1526 -302.505 535.519 PRESSAVG: 41500 -57.9103 -82.9085 205.492 -82.9085 57.2696 -14.3608 205.492 -14.3608 19.318 GPRESSAVG: 41500 -61.3598 -80.9651 208.58 -84.2269 56.4398 -20.6555 202.188 -4.72495 21.052 ENERGY: 41500 63.2434 135.8534 315.0942 0.0000 -32291.4372 3256.8100 0.0000 0.0000 5446.7154 -23073.7206 294.0577 -28520.4361 -23059.8110 297.6202 432.6114 485.4935 89917.8777 6.2258 5.3773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500 WRITING COORDINATES TO DCD FILE AT STEP 41500 WRITING COORDINATES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41600 234.212 77.0672 164.151 77.0672 379.732 -9.45683 164.151 -9.45683 64.0777 GPRESSURE: 41600 250.359 20.3362 55.7478 134.584 420.338 79.0173 147.3 -97.9992 116.842 PRESSAVG: 41600 -101.612 37.5564 -6.65538 37.5564 103.788 -101.176 -6.65538 -101.176 18.0699 GPRESSAVG: 41600 -98.9907 44.3525 -10.2238 45.4768 102.025 -95.0244 -7.06239 -99.6741 15.336 ENERGY: 41600 67.1363 136.8777 314.0039 0.0000 -32357.5820 3248.6179 0.0000 0.0000 5498.9841 -23091.9622 296.8796 -28590.9462 -23077.9853 296.3203 226.0070 262.5130 90198.6525 6.7489 6.1235 PRESSURE: 41700 -277.934 -290.291 -524.877 -290.291 -124.518 268.906 -524.877 268.906 63.3233 GPRESSURE: 41700 -193.88 -88.4382 -325.863 -404.291 -7.08283 243.953 -511.368 279.688 4.55354 PRESSAVG: 41700 -20.6743 -51.3185 -76.5629 -51.3185 124.972 127.246 -76.5629 127.246 -123.017 GPRESSAVG: 41700 -12.7165 -49.3235 -77.6857 -61.4367 119.77 122.721 -72.2157 125.097 -124.83 ENERGY: 41700 64.8873 138.3093 314.3538 0.0000 -32105.5373 3095.1643 0.0000 0.0000 5504.9996 -22987.8230 297.2044 -28492.8226 -22974.4670 296.8529 -113.0429 -65.4699 90902.4425 -6.2396 -5.9254 WRITING COORDINATES TO DCD FILE AT STEP 41750 PRESSURE: 41800 -689.64 -123.55 396.74 -123.55 -1297.83 384.154 396.74 384.154 -692.679 GPRESSURE: 41800 -675.718 -20.5055 305.966 -222.951 -1253.93 193.255 485.738 494.61 -648.013 PRESSAVG: 41800 203.691 38.1976 -39.7178 38.1976 -203.631 37.7006 -39.7178 37.7006 11.0499 GPRESSAVG: 41800 200.417 28.4981 -28.554 46.3018 -205.784 33.635 -38.1618 30.9384 13.1553 ENERGY: 41800 59.6233 129.4069 314.5479 0.0000 -31831.4138 2868.1312 0.0000 0.0000 5516.4979 -22943.2065 297.8251 -28459.7044 -22935.8348 298.7209 -893.3831 -859.2195 91805.2077 3.7033 2.5961 PRESSURE: 41900 -301.186 287.964 -229.407 287.964 779.908 -130.551 -229.407 -130.551 -299.794 GPRESSURE: 41900 -235.215 372.439 -160.342 191.65 756.893 -247.719 -76.3172 248.007 -202.367 PRESSAVG: 41900 -78.8039 23.8847 -159.012 23.8847 -121.834 -42.8922 -159.012 -42.8922 59.672 GPRESSAVG: 41900 -78.3029 29.6291 -160.042 14.7268 -116.023 -46.6063 -153.923 -30.2854 58.4399 ENERGY: 41900 50.4577 142.9557 318.8249 0.0000 -32173.4547 3170.4830 0.0000 0.0000 5515.4683 -22975.2652 297.7695 -28490.7335 -22961.1886 296.9163 59.6427 106.4372 91481.8338 -46.9888 -45.2954 PRESSURE: 42000 563.25 -264.07 26.9002 -264.07 133.824 -90.217 26.9002 -90.217 84.2117 GPRESSURE: 42000 517.532 -248.939 -137.374 -320.816 230.344 -160.973 185.07 136.611 134.759 PRESSAVG: 42000 63.5351 38.0113 -26.9238 38.0113 15.9322 -65.6825 -26.9238 -65.6825 -57.7239 GPRESSAVG: 42000 64.7826 41.8874 -32.9823 37.4239 16.6802 -67.3618 -35.4406 -70.7708 -58.3224 TIMING: 42000 CPU: 8092.67, 0.205961/step Wall: 11013.2, 0.231075/step, 29.4621 hours remaining, 25.036118 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42000 49.4625 132.5625 310.9999 0.0000 -32116.9491 3188.9745 0.0000 0.0000 5570.7676 -22864.1821 300.7550 -28434.9497 -22850.6134 297.2952 260.4285 294.2116 91192.8374 7.2478 7.7135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 42000 WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42100 509.64 464.969 -58.1383 464.969 -250.879 -127.912 -58.1383 -127.912 136.917 GPRESSURE: 42100 502.172 348.206 -16.3508 548.401 -54.7728 50.5121 -56.0719 -66.9143 60.9108 PRESSAVG: 42100 93.2432 105.48 -33.471 105.48 -60.1302 -178.927 -33.471 -178.927 62.8515 GPRESSAVG: 42100 99.1289 96.5708 -30.994 110.448 -63.5301 -161.353 -24.9377 -187.138 58.9283 ENERGY: 42100 46.9436 133.0347 310.6136 0.0000 -32139.2801 3129.5672 0.0000 0.0000 5594.5891 -22924.5319 302.0411 -28519.1210 -22909.8597 299.6767 131.8922 169.4366 90722.6001 31.9882 31.5090 LDB: ============= START OF LOAD BALANCING ============== 11048.8 LDB: ============== END OF LOAD BALANCING =============== 11048.8 LDB: ============= START OF LOAD BALANCING ============== 11060.4 LDB: TIME 11060.4 LOAD: AVG 10.1161 MAX 11.5908 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.38574 LDB: TIME 11060.4 LOAD: AVG 10.1161 MAX 10.6174 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.38574 LDB: ============== END OF LOAD BALANCING =============== 11060.4 PRESSURE: 42200 760.511 -165.906 -40.5243 -165.906 4.20782 399.186 -40.5243 399.186 271.311 GPRESSURE: 42200 783.957 -148.224 237.112 -452.727 12.1337 375.917 -378.7 258.774 350.772 PRESSAVG: 42200 11.566 -92.4632 -48.6377 -92.4632 45.8404 -40.3764 -48.6377 -40.3764 -76.2824 GPRESSAVG: 42200 8.74527 -88.5844 -54.3176 -98.8606 43.6085 -56.072 -44.7434 -34.8535 -72.2985 ENERGY: 42200 52.8038 144.6193 311.1289 0.0000 -32176.9660 3222.5658 0.0000 0.0000 5531.7952 -22914.0530 298.6510 -28445.8482 -22902.2367 299.9428 345.3435 382.2873 91025.3229 -6.2920 -6.6483 WRITING COORDINATES TO DCD FILE AT STEP 42250 PRESSURE: 42300 -228.571 163.72 31.0161 163.72 837.103 153.401 31.0161 153.401 -344.208 GPRESSURE: 42300 -125.63 -149.05 -1.30538 275.753 807.578 173.881 -153.164 303.166 -345.148 PRESSAVG: 42300 -103.055 -38.5705 10.6817 -38.5705 11.1919 7.59204 10.6817 7.59204 119.389 GPRESSAVG: 42300 -103.034 -43.8437 15.9076 -34.0302 16.3487 8.32546 14.2115 12.4363 121.662 ENERGY: 42300 55.8970 139.9852 315.0065 0.0000 -32126.4253 3156.4586 0.0000 0.0000 5514.2816 -22944.7965 297.7055 -28459.0781 -22929.7926 298.9786 88.1078 112.2667 91526.4252 9.1753 11.6592 PRESSURE: 42400 18.0856 -1.26663 148.983 -1.26663 -701.622 -170.837 148.983 -170.837 -246.2 GPRESSURE: 42400 -85.8797 0.278979 249.738 -169.496 -480.508 -143.936 69.8769 -39.944 -157.914 PRESSAVG: 42400 -213.837 -30.1003 -13.7983 -30.1003 104.523 115.816 -13.7983 115.816 80.6646 GPRESSAVG: 42400 -213.002 -33.6761 -11.5695 -19.806 100.948 114.691 -21.0791 110.369 82.7713 ENERGY: 42400 60.2816 137.4226 314.4903 0.0000 -32106.4476 3062.7122 0.0000 0.0000 5574.2035 -22957.3375 300.9405 -28531.5410 -22946.8424 299.1353 -309.9120 -241.4339 91616.3152 -9.5498 -9.7608 PRESSURE: 42500 -19.8956 267.177 85.1289 267.177 -725.027 94.0258 85.1289 94.0258 -928.324 GPRESSURE: 42500 52.2329 -13.4501 53.3393 228.861 -635.788 312.468 26.1695 -74.4191 -1006.52 PRESSAVG: 42500 193.623 -121.314 86.1152 -121.314 -63.1771 -18.3515 86.1152 -18.3515 -99.9881 GPRESSAVG: 42500 193.635 -106.838 90.0017 -135.385 -60.1675 -3.43937 84.3798 -28.7267 -101.897 ENERGY: 42500 67.4245 128.2113 316.7811 0.0000 -32089.1661 3073.4927 0.0000 0.0000 5525.4378 -22977.8188 298.3078 -28503.2565 -22966.0375 299.0223 -557.7487 -530.0237 91894.1861 10.1525 10.5236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500 WRITING COORDINATES TO DCD FILE AT STEP 42500 WRITING COORDINATES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42600 152.895 54.3875 -147.648 54.3875 432.529 607.964 -147.648 607.964 227.559 GPRESSURE: 42600 202.528 7.34052 14.1105 74.3783 411.002 637.936 -266.296 346.378 296.766 PRESSAVG: 42600 -28.5578 -150.122 122.088 -150.122 8.28371 -33.3207 122.088 -33.3207 56.9637 GPRESSAVG: 42600 -24.7005 -147.021 123.233 -150.202 5.77878 -40.3519 119.625 -26.0997 56.9527 ENERGY: 42600 61.7370 120.7697 314.6774 0.0000 -32242.6197 3296.1995 0.0000 0.0000 5614.9788 -22834.2573 303.1419 -28449.2361 -22818.6358 300.1991 270.9944 303.4319 91420.0993 12.2299 12.6770 PRESSURE: 42700 494.596 -238.318 250.87 -238.318 -136.298 91.6808 250.87 91.6808 -0.8078 GPRESSURE: 42700 406.104 -185.745 165.511 -76.8743 58.5315 195.977 429.466 167.413 33.8001 PRESSAVG: 42700 58.4737 -135.302 85.2036 -135.302 -261.535 -82.7534 85.2036 -82.7534 44.5945 GPRESSAVG: 42700 60.437 -138.711 83.5211 -130.036 -257.885 -76.7886 79.7376 -68.7701 40.4905 ENERGY: 42700 59.3682 153.5927 315.3384 0.0000 -32177.1162 3204.1057 0.0000 0.0000 5591.2105 -22853.5007 301.8587 -28444.7112 -22838.0149 299.4784 119.1632 166.1451 91454.6258 -52.8222 -52.3192 WRITING COORDINATES TO DCD FILE AT STEP 42750 PRESSURE: 42800 404.08 -372.384 76.3812 -372.384 152.128 331.51 76.3812 331.51 31.6835 GPRESSURE: 42800 441.732 -401.174 140.097 -401.177 144.899 343.744 -65.5477 351.574 72.0678 PRESSAVG: 42800 -101.153 -143.501 109.73 -143.501 79.9122 0.168815 109.73 0.168815 -83.0954 GPRESSAVG: 42800 -106.239 -152.857 101.851 -140.331 73.734 -16.4672 122.848 2.12954 -77.3505 ENERGY: 42800 47.9242 138.5329 313.2587 0.0000 -31997.3338 3167.9407 0.0000 0.0000 5558.5512 -22771.1261 300.0955 -28329.6773 -22765.4175 298.3000 195.9636 219.5663 91637.7067 -34.7786 -36.6186 PRESSURE: 42900 5.6934 519.948 131.011 519.948 366.882 120.72 131.011 120.72 128.833 GPRESSURE: 42900 263.392 686.989 237.048 678.077 227.853 232.213 145.638 34.2255 125.131 PRESSAVG: 42900 75.5243 -41.9682 -63.0414 -41.9682 -64.3727 122.84 -63.0414 122.84 34.3824 GPRESSAVG: 42900 74.3018 -39.3209 -57.0613 -37.88 -65.9778 130.983 -66.5147 112.35 33.5741 ENERGY: 42900 59.8974 125.4083 320.8552 0.0000 -32017.4331 3172.4088 0.0000 0.0000 5502.2532 -22836.6100 297.0561 -28338.8633 -22822.4072 300.0309 167.1362 205.4586 91314.2403 15.1780 13.9661 PRESSURE: 43000 623.498 -460.662 113.855 -460.662 54.3236 113.226 113.855 113.226 446.607 GPRESSURE: 43000 622.427 -426.228 -43.6506 -443.102 107.922 110.423 186.955 -60.6771 550.88 PRESSAVG: 43000 14.2502 -46.4963 34.6504 -46.4963 -91.1143 -9.50851 34.6504 -9.50851 33.7388 GPRESSAVG: 43000 15.6225 -50.517 35.4886 -56.7878 -85.8317 -6.60204 28.562 -6.99172 27.64 TIMING: 43000 CPU: 8286.38, 0.193716/step Wall: 11256.5, 0.243321/step, 30.9559 hours remaining, 23.871872 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43000 53.5628 148.7216 317.4507 0.0000 -32166.4769 3253.4072 0.0000 0.0000 5547.2155 -22846.1191 299.4835 -28393.3346 -22831.0510 298.7381 374.8096 427.0763 91229.4048 -14.3751 -14.1897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 43000 WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43100 376.096 -163.615 -176.255 -163.615 74.3392 -131.638 -176.255 -131.638 -39.585 GPRESSURE: 43100 450.858 -149.977 -222.843 -99.5198 74.4512 -205.801 24.2143 -14.6749 -25.5278 PRESSAVG: 43100 83.7055 -271.315 26.0119 -271.315 -15.6168 -49.6796 26.0119 -49.6796 -29.0858 GPRESSAVG: 43100 87.3366 -266.903 25.8118 -261.151 -17.5409 -54.7975 28.7755 -49.1632 -29.6498 ENERGY: 43100 53.6548 137.5970 317.3068 0.0000 -32061.5565 3179.7319 0.0000 0.0000 5569.3012 -22803.9647 300.6759 -28373.2660 -22791.6470 298.8743 136.9500 166.5936 91449.6957 13.0010 13.3820 PRESSURE: 43200 -299.503 -12.2542 190.316 -12.2542 588.777 -58.3644 190.316 -58.3644 207.059 GPRESSURE: 43200 -375.901 30.6861 206.438 16.7238 654.586 -26.0412 134.41 223.406 342.895 PRESSAVG: 43200 -2.96099 -207.695 59.5026 -207.695 157.458 43.1719 59.5026 43.1719 -182.431 GPRESSAVG: 43200 -5.03315 -211.103 58.3728 -213.764 156.251 36.4201 56.7307 52.8157 -182.789 ENERGY: 43200 53.7851 139.7648 312.5335 0.0000 -32046.0747 3185.2606 0.0000 0.0000 5531.8613 -22822.8695 298.6546 -28354.7307 -22806.4869 299.9074 165.4447 207.1931 91761.4046 -9.3114 -10.5239 WRITING COORDINATES TO DCD FILE AT STEP 43250 PRESSURE: 43300 82.8725 -146.795 70.3332 -146.795 -457.116 -53.5188 70.3332 -53.5188 -333.255 GPRESSURE: 43300 144.011 -18.5114 128.585 -396.071 -437.216 190.341 149.407 -207.28 -326.807 PRESSAVG: 43300 4.69767 -68.5953 85.6418 -68.5953 38.1503 -37.1903 85.6418 -37.1903 -65.3171 GPRESSAVG: 43300 1.89938 -59.118 86.3971 -67.6111 36.7086 -22.0725 78.7672 -42.8605 -63.8019 ENERGY: 43300 61.4140 127.6220 312.5351 0.0000 -32106.9354 3124.1027 0.0000 0.0000 5633.8173 -22847.4443 304.1590 -28481.2616 -22832.1542 301.6001 -235.8329 -206.6705 91787.9133 -7.4897 -8.3980 PRESSURE: 43400 315.492 208.482 -335.923 208.482 124.596 17.4102 -335.923 17.4102 -52.252 GPRESSURE: 43400 374.889 136.18 -263.132 207.131 173.359 3.93242 -182.612 89.0988 -58.8939 PRESSAVG: 43400 -110.068 -112.853 -156.473 -112.853 27.9146 -38.6105 -156.473 -38.6105 59.1033 GPRESSAVG: 43400 -106.458 -107.068 -149.651 -114.607 22.1852 -43.2724 -147.979 -51.9107 59.6712 ENERGY: 43400 60.0561 142.6893 311.2276 0.0000 -32115.3285 3155.9923 0.0000 0.0000 5572.4358 -22872.9273 300.8451 -28445.3631 -22864.1562 300.0034 129.2787 163.1181 91490.7521 -7.6835 -8.2007 PRESSURE: 43500 364.982 -173.62 -230.256 -173.62 -346.248 -204.18 -230.256 -204.18 207.996 GPRESSURE: 43500 390.187 17.7835 -186.743 -461.754 -361.42 -174.938 -150.611 -129.062 375.207 PRESSAVG: 43500 110.714 -48.1959 -117.807 -48.1959 -13.9907 -37.5097 -117.807 -37.5097 -89.2818 GPRESSAVG: 43500 107.265 -58.9067 -123.764 -56.4185 -7.92619 -37.5353 -111.843 -23.0174 -89.8868 ENERGY: 43500 55.4557 121.2703 318.1882 0.0000 -32069.1236 3147.1717 0.0000 0.0000 5540.8908 -22886.1469 299.1421 -28427.0377 -22879.0861 299.5735 75.5768 134.6581 91058.3486 2.4804 3.1506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500 WRITING COORDINATES TO DCD FILE AT STEP 43500 WRITING COORDINATES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43600 144.361 362.8 189.886 362.8 276.501 -196.811 189.886 -196.811 218.108 GPRESSURE: 43600 294.176 268.053 222.213 280.292 202.975 -160.123 214.787 -207.004 202.79 PRESSAVG: 43600 -79.4358 54.6959 118.312 54.6959 55.8317 159.542 118.312 159.542 18.6204 GPRESSAVG: 43600 -74.2427 60.8429 113.27 56.2668 55.0993 156.169 111.866 160.259 14.7208 ENERGY: 43600 50.7155 143.7446 317.0209 0.0000 -32249.6027 3238.8147 0.0000 0.0000 5568.5715 -22930.7355 300.6365 -28499.3070 -22918.2465 298.9606 212.9900 233.3136 92027.0768 -1.6612 -1.4742 PRESSURE: 43700 -749.104 -165.034 235.204 -165.034 -268.069 -317.373 235.204 -317.373 -580.399 GPRESSURE: 43700 -717.341 -278.056 205.916 -89.9206 -252.643 -360.715 194.783 -120.452 -537.52 PRESSAVG: 43700 -7.23574 25.0799 5.66019 25.0799 43.1528 -53.7665 5.66019 -53.7665 -28.4552 GPRESSAVG: 43700 -13.2219 16.9508 6.37048 27.316 43.165 -46.094 4.54673 -53.8105 -23.0966 ENERGY: 43700 57.2314 130.5643 326.1298 0.0000 -32047.9554 3017.1926 0.0000 0.0000 5549.5704 -22967.2669 299.6106 -28516.8373 -22952.6281 298.6358 -532.5237 -502.5012 92123.8771 2.4873 2.2822 WRITING COORDINATES TO DCD FILE AT STEP 43750 PRESSURE: 43800 -19.9007 -80.0537 87.5719 -80.0537 227.23 -321.226 87.5719 -321.226 379.064 GPRESSURE: 43800 38.7768 -122.352 21.4096 -0.604563 213.606 -411.225 68.086 -351.463 416.465 PRESSAVG: 43800 -187.455 9.91123 21.6837 9.91123 35.5149 -97.0803 21.6837 -97.0803 71.8446 GPRESSAVG: 43800 -186.14 1.88463 20.3495 15.3972 36.7551 -95.7556 20.0839 -102.323 75.1925 ENERGY: 43800 51.5258 139.1370 314.1083 0.0000 -32160.7587 3174.5972 0.0000 0.0000 5477.9481 -23003.4423 295.7439 -28481.3904 -22990.7371 298.1570 195.4645 222.9491 91521.4306 -26.6984 -24.7310 PRESSURE: 43900 61.101 -320.4 -387.478 -320.4 -224.459 50.7688 -387.478 50.7688 -31.6639 GPRESSURE: 43900 73.5028 -194.22 -361.4 -402.783 -106.617 4.78982 -341.354 116.842 -74.3899 PRESSAVG: 43900 -151.99 -176.84 -8.73237 -176.84 -75.4752 -111.3 -8.73237 -111.3 88.2503 GPRESSAVG: 43900 -152.512 -168.801 -4.26629 -186.886 -71.4791 -108.835 -16.3032 -108.347 82.1587 ENERGY: 43900 60.8103 133.1638 319.0740 0.0000 -32222.7032 3152.9948 0.0000 0.0000 5457.2727 -23099.3876 294.6277 -28556.6603 -23081.7316 296.8614 -65.0074 -35.8347 91469.9254 -46.4049 -47.2774 PRESSURE: 44000 197.128 -179.567 -325.524 -179.567 67.9911 38.364 -325.524 38.364 430.567 GPRESSURE: 44000 335.214 -435.602 -346.044 -114.016 52.5468 -52.0032 -250.161 44.1257 409.387 PRESSAVG: 44000 -36.1067 -203.893 -66.1132 -203.893 -140.052 -79.4775 -66.1132 -79.4775 197.671 GPRESSAVG: 44000 -33.2947 -206.348 -70.7203 -206.379 -139.604 -82.0421 -63.5695 -72.0412 198.843 TIMING: 44000 CPU: 8476.65, 0.190268/step Wall: 11470.7, 0.214169/step, 27.1876 hours remaining, 24.207016 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44000 50.8178 131.8752 325.4703 0.0000 -32253.1318 3214.1808 0.0000 0.0000 5553.8289 -22976.9587 299.8406 -28530.7876 -22964.6050 297.4076 231.8955 265.7160 91352.3072 7.1706 8.6481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 44000 WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44100 377.659 -146.996 97.5582 -146.996 -155.307 87.6448 97.5582 87.6448 388.935 GPRESSURE: 44100 504.66 -142.736 165.523 -173.256 -179.531 172.349 -58.683 55.9239 396.086 PRESSAVG: 44100 3.5632 -73.3649 -134.647 -73.3649 38.378 44.1761 -134.647 44.1761 -70.3082 GPRESSAVG: 44100 5.83193 -68.5729 -131.059 -72.2726 33.0353 47.8901 -142.148 33.7714 -65.291 ENERGY: 44100 50.8843 129.3308 326.6267 0.0000 -32298.2609 3227.3039 0.0000 0.0000 5584.5190 -22979.5962 301.4975 -28564.1152 -22964.9718 299.7640 203.7621 240.4050 91134.8342 -9.4557 -8.8079 LDB: ============= START OF LOAD BALANCING ============== 11503.9 LDB: ============== END OF LOAD BALANCING =============== 11503.9 LDB: ============= START OF LOAD BALANCING ============== 11516.1 LDB: TIME 11516.1 LOAD: AVG 10.3901 MAX 11.4201 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.73629 LDB: TIME 11516.1 LOAD: AVG 10.3901 MAX 10.8924 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.73629 LDB: ============== END OF LOAD BALANCING =============== 11516.1 PRESSURE: 44200 -331.799 -7.84867 132.587 -7.84867 -449.307 -62.5953 132.587 -62.5953 206.385 GPRESSURE: 44200 -361.328 -5.68957 153.9 118.344 -409.062 123.345 -45.2031 -230.857 286.091 PRESSAVG: 44200 -68.3823 -48.8435 -3.8306 -48.8435 -151.213 86.5751 -3.8306 86.5751 153.205 GPRESSAVG: 44200 -69.385 -42.1564 -7.58273 -51.1098 -152.833 89.6723 -0.323942 84.4046 152.517 ENERGY: 44200 54.7776 132.3313 320.2302 0.0000 -31976.2260 3042.5487 0.0000 0.0000 5528.3797 -22897.9584 298.4666 -28426.3381 -22890.8384 298.1389 -191.5735 -161.4328 91343.2310 -22.1303 -23.2337 WRITING COORDINATES TO DCD FILE AT STEP 44250 PRESSURE: 44300 -23.4088 117.069 -26.653 117.069 -294.449 308.825 -26.653 308.825 114.177 GPRESSURE: 44300 66.8148 111.735 -39.9163 246.825 -195.317 446.885 71.5265 231.77 77.7582 PRESSAVG: 44300 -80.0654 6.51858 8.16405 6.51858 96.3651 -16.0923 8.16405 -16.0923 -30.8141 GPRESSAVG: 44300 -81.015 0.695508 18.0974 16.9328 103.79 -29.8177 -3.25607 2.65542 -36.1481 ENERGY: 44300 51.9717 144.5993 323.2491 0.0000 -32031.0785 3071.9842 0.0000 0.0000 5546.9450 -22892.3292 299.4689 -28439.2742 -22877.9637 298.8224 -67.8939 -16.9147 91005.0016 -4.8381 -4.4578 PRESSURE: 44400 -133.488 22.9873 208.574 22.9873 438.567 -281.611 208.574 -281.611 -253.841 GPRESSURE: 44400 -100.958 -116.419 265.782 23.7743 547.96 -295.409 180.164 -211.268 -306.154 PRESSAVG: 44400 -55.9728 92.6864 89.8343 92.6864 119.163 59.3824 89.8343 59.3824 38.2678 GPRESSAVG: 44400 -57.6054 96.3617 82.8506 85.3712 115.902 71.6395 109.98 43.8432 41.398 ENERGY: 44400 69.4363 147.2581 316.7155 0.0000 -32084.6566 3152.0205 0.0000 0.0000 5479.7112 -22919.5150 295.8391 -28399.2262 -22914.6612 298.3020 17.0795 46.9493 91564.2549 33.8193 33.2316 PRESSURE: 44500 184.597 -310.481 189.894 -310.481 183.876 66.216 189.894 66.216 -559.092 GPRESSURE: 44500 233.398 -237.157 191.217 -221.311 132.351 -227.702 256.954 233.927 -408.19 PRESSAVG: 44500 -72.2846 143.634 71.1251 143.634 99.9454 -62.1622 71.1251 -62.1622 -12.5779 GPRESSAVG: 44500 -68.5033 141.99 60.413 145.308 96.4492 -73.84 58.99 -48.4348 -12.8059 ENERGY: 44500 69.2198 141.8203 322.2362 0.0000 -31951.3863 3162.4702 0.0000 0.0000 5390.3740 -22865.2658 291.0159 -28255.6398 -22858.9395 297.9232 -63.5398 -14.1469 91968.0110 5.0276 5.0467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500 WRITING COORDINATES TO DCD FILE AT STEP 44500 WRITING COORDINATES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44600 -45.0885 -278.257 -83.4047 -278.257 -149.793 46.5076 -83.4047 46.5076 44.7653 GPRESSURE: 44600 1.49367 -199.894 -249.294 -274.812 -187.781 16.7668 21.7694 10.1181 144.857 PRESSAVG: 44600 90.7242 -115.583 -29.0525 -115.583 7.72645 -62.2306 -29.0525 -62.2306 -106.655 GPRESSAVG: 44600 95.8665 -119.265 -24.1772 -112.216 4.54099 -55.611 -23.5994 -77.0925 -104.38 ENERGY: 44600 59.0980 141.7800 325.7186 0.0000 -31874.1794 3092.3075 0.0000 0.0000 5480.2737 -22775.0016 295.8695 -28255.2753 -22757.7052 298.0788 -50.0388 -13.8102 91671.8516 -2.7349 -1.3242 PRESSURE: 44700 571.318 -22.7338 209.703 -22.7338 447.592 211.937 209.703 211.937 141.064 GPRESSURE: 44700 656.813 -198.871 312.582 -60.1639 614.947 260.349 48.4425 222.465 28.3651 PRESSAVG: 44700 7.54777 -93.0215 119.531 -93.0215 135.975 -82.7653 119.531 -82.7653 -156.633 GPRESSAVG: 44700 1.84799 -84.0485 121.912 -99.6873 141.611 -79.4731 115.181 -74.7655 -154.679 ENERGY: 44700 50.2935 140.7084 321.9102 0.0000 -32155.2084 3225.1453 0.0000 0.0000 5591.4063 -22825.7447 301.8693 -28417.1510 -22818.3847 298.8822 386.6579 433.3748 91228.7370 -4.3703 -3.7399 WRITING COORDINATES TO DCD FILE AT STEP 44750 PRESSURE: 44800 184.692 85.8678 575.805 85.8678 -412.714 91.0108 575.805 91.0108 115.918 GPRESSURE: 44800 230.348 139.674 167.4 58.6039 -364.974 142.73 734.902 31.2642 102.044 PRESSAVG: 44800 110.144 -69.7874 188.834 -69.7874 -86.7924 39.3221 188.834 39.3221 -74.0015 GPRESSAVG: 44800 116.167 -64.4362 184.337 -67.6511 -91.9475 30.5315 194.682 34.7411 -73.1297 ENERGY: 44800 64.2068 157.1334 316.3159 0.0000 -32095.0053 3153.3334 0.0000 0.0000 5467.8001 -22936.2156 295.1960 -28404.0158 -22929.7879 298.8316 -37.3679 -10.8607 91448.9435 -16.8833 -16.3036 PRESSURE: 44900 313.521 -69.5675 -262.622 -69.5675 -277.713 -17.3909 -262.622 -17.3909 679.277 GPRESSURE: 44900 559.179 113.891 -131.122 -90.9531 -359.319 216.238 -362.733 -173.8 671.139 PRESSAVG: 44900 334.958 40.8998 253.652 40.8998 -92.7632 -124.855 253.652 -124.855 -160.643 GPRESSAVG: 44900 327.179 36.5366 252.234 46.821 -83.8217 -118.059 251.47 -122.966 -163.041 ENERGY: 44900 52.1271 127.6394 321.7672 0.0000 -32089.9531 3207.9387 0.0000 0.0000 5514.0960 -22866.3847 297.6955 -28380.4807 -22854.5857 297.4086 238.3620 290.3326 91235.9371 27.1841 26.7723 PRESSURE: 45000 276.559 61.5122 42.2676 61.5122 403.699 488.718 42.2676 488.718 393.509 GPRESSURE: 45000 232.267 259.852 286.972 -69.9842 534.338 330.597 -45.7281 582.556 360.292 PRESSAVG: 45000 62.714 88.0531 -45.6917 88.0531 77.5932 89.2714 -45.6917 89.2714 -110.963 GPRESSAVG: 45000 65.2455 87.8357 -48.1251 89.5384 77.066 87.6476 -46.3256 97.5376 -113.368 TIMING: 45000 CPU: 8676.21, 0.199556/step Wall: 11731, 0.260254/step, 32.9656 hours remaining, 24.416061 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45000 58.1062 136.4658 321.2249 0.0000 -32046.3881 3125.6301 0.0000 0.0000 5500.6517 -22904.3094 296.9696 -28404.9611 -22893.2483 299.2529 357.9226 375.6325 90640.1623 9.7815 9.6477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 45000 WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45100 -613.627 32.1402 -23.959 32.1402 -121.879 184.261 -23.959 184.261 -59.2162 GPRESSURE: 45100 -565.006 210.303 -88.1209 -4.25701 -148.99 18.1014 207.262 294.409 16.0153 PRESSAVG: 45100 -99.7227 82.8273 80.1137 82.8273 149.188 57.4745 80.1137 57.4745 67.4634 GPRESSAVG: 45100 -96.8311 76.99 89.6362 82.2249 144.597 57.8131 74.7248 53.0598 66.9554 ENERGY: 45100 63.3112 131.0070 317.0248 0.0000 -32005.6483 3072.0133 0.0000 0.0000 5465.0738 -22957.2182 295.0488 -28422.2920 -22938.3552 299.4564 -264.9074 -232.6603 91421.8698 38.9763 38.2403 PRESSURE: 45200 236.567 13.9316 314.56 13.9316 52.3159 -102.161 314.56 -102.161 31.7396 GPRESSURE: 45200 381.864 -151.511 129.319 -146.628 69.225 -15.9268 372.296 -226.701 -10.0293 PRESSAVG: 45200 -93.555 1.22504 50.2062 1.22504 27.451 48.5913 50.2062 48.5913 80.688 GPRESSAVG: 45200 -93.4386 -3.04003 45.2639 -0.855771 31.6511 49.113 46.9449 48.1503 79.2358 ENERGY: 45200 50.8051 134.9239 318.4974 0.0000 -32122.0236 3144.9220 0.0000 0.0000 5446.3268 -23026.5484 294.0367 -28472.8752 -23018.6328 299.3813 106.8741 147.0200 91363.8631 4.8613 5.8161 WRITING COORDINATES TO DCD FILE AT STEP 45250 PRESSURE: 45300 -411.776 10.038 140.125 10.038 -972.85 2.66842 140.125 2.66842 43.7854 GPRESSURE: 45300 -418.848 -10.6108 -28.3633 323.697 -924.77 -1.35204 205.314 -4.19833 83.9948 PRESSAVG: 45300 5.4572 -79.2761 172.835 -79.2761 48.5527 -138.66 172.835 -138.66 -3.86276 GPRESSAVG: 45300 10.6323 -72.3448 178.893 -85.9265 40.8044 -138.548 175.447 -139.089 -0.58475 ENERGY: 45300 53.5095 131.3218 319.8900 0.0000 -31996.6464 3037.5142 0.0000 0.0000 5453.6038 -23000.8070 294.4296 -28454.4109 -22993.3577 298.7231 -446.9469 -419.8742 91752.5717 16.7157 16.9506 PRESSURE: 45400 255.12 -493.826 76.4738 -493.826 65.0359 -46.9198 76.4738 -46.9198 205.875 GPRESSURE: 45400 235.772 -532.414 148.162 -409.394 120.036 -100.373 91.2076 -17.4023 192.135 PRESSAVG: 45400 67.3124 -94.8945 1.59763 -94.8945 -33.8654 6.07703 1.59763 6.07703 -16.7854 GPRESSAVG: 45400 62.6831 -97.5351 -6.78882 -88.166 -35.3962 14.4467 4.58706 2.18237 -13.5989 ENERGY: 45400 57.8857 124.5240 318.1673 0.0000 -32247.4675 3212.1301 0.0000 0.0000 5446.6956 -23088.0647 294.0566 -28534.7603 -23076.8442 297.2679 175.3438 182.6474 90930.6361 5.5539 4.5627 PRESSURE: 45500 -367.979 -153.231 87.1121 -153.231 79.1993 75.7465 87.1121 75.7465 253.906 GPRESSURE: 45500 -381.23 -185.889 5.61352 -239.381 173.888 153.207 213.449 26.3141 294.361 PRESSAVG: 45500 -33.899 -86.6911 6.07455 -86.6911 30.2119 -90.6987 6.07455 -90.6987 24.5912 GPRESSAVG: 45500 -30.4514 -81.3686 2.42313 -96.1822 36.3656 -94.8457 13.9203 -98.783 15.789 ENERGY: 45500 63.7991 133.8287 323.5628 0.0000 -32190.6527 3178.5263 0.0000 0.0000 5499.6370 -22991.2988 296.9148 -28490.9358 -22975.8896 300.1605 -11.6247 29.0062 90965.2937 6.9680 7.2344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500 WRITING COORDINATES TO DCD FILE AT STEP 45500 WRITING COORDINATES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45600 78.408 -123.149 120.874 -123.149 467.102 -122.84 120.874 -122.84 178.385 GPRESSURE: 45600 146.145 -142.926 -19.7914 -110.76 385.074 -51.2625 235.888 -88.6345 296.756 PRESSAVG: 45600 26.5757 25.5988 156.949 25.5988 -141.485 25.8568 156.949 25.8568 32.6671 GPRESSAVG: 45600 31.1859 24.0031 164.073 26.0093 -151.84 28.4625 148.984 35.3258 35.2931 ENERGY: 45600 59.4517 150.0687 319.1321 0.0000 -32257.0845 3203.8999 0.0000 0.0000 5566.4032 -22958.1290 300.5194 -28524.5322 -22947.6343 298.9528 241.2985 275.9919 90879.9542 -27.4139 -28.4536 PRESSURE: 45700 258.653 7.92075 101.896 7.92075 827.651 73.9992 101.896 73.9992 388.32 GPRESSURE: 45700 410.023 26.5493 201.72 -8.69657 852.413 13.6647 69.5613 107.239 264.61 PRESSAVG: 45700 89.0008 -27.5429 44.6261 -27.5429 -60.1075 126.766 44.6261 126.766 -93.7352 GPRESSAVG: 45700 85.6893 -37.0515 41.435 -12.4466 -57.5471 126.769 39.0619 125.785 -94.8075 ENERGY: 45700 62.6931 156.5311 323.1907 0.0000 -32304.6842 3285.4577 0.0000 0.0000 5511.8672 -22964.9445 297.5751 -28476.8117 -22950.9537 300.3908 491.5411 509.0151 90696.3657 -21.6139 -22.2218 WRITING COORDINATES TO DCD FILE AT STEP 45750 PRESSURE: 45800 215.748 -159.025 -75.4218 -159.025 132.264 162.212 -75.4218 162.212 242.207 GPRESSURE: 45800 263.122 -131.806 -132.985 -178.306 177.304 248.725 -2.42798 45.8561 200.5 PRESSAVG: 45800 -107.066 -12.6642 46.0681 -12.6642 121.93 -36.9408 46.0681 -36.9408 59.6259 GPRESSAVG: 45800 -107.62 -20.5018 44.194 -13.4066 120.483 -42.2358 43.3723 -27.3951 61.139 ENERGY: 45800 54.3750 150.6996 323.0562 0.0000 -32252.8229 3154.8986 0.0000 0.0000 5636.1960 -22933.5974 304.2874 -28569.7934 -22916.8260 298.4187 196.7395 213.6416 90988.7190 24.8300 24.6673 PRESSURE: 45900 -97.1451 -22.8169 77.2332 -22.8169 -266.195 214.195 77.2332 214.195 149.653 GPRESSURE: 45900 -59.0366 -18.8655 16.9136 -44.5016 -277.353 244.338 -5.26692 54.071 208.829 PRESSAVG: 45900 -119.772 -67.6386 62.2737 -67.6386 315.627 -21.0454 62.2737 -21.0454 -49.1208 GPRESSAVG: 45900 -118.302 -49.3786 54.5147 -77.2254 313.137 -24.7579 63.6 -23.5276 -47.2198 ENERGY: 45900 59.9557 135.7757 323.9918 0.0000 -32018.2701 3133.6071 0.0000 0.0000 5510.6620 -22854.2779 297.5101 -28364.9399 -22847.2256 301.1271 -71.2291 -42.5205 91527.9899 48.9113 49.2049 PRESSURE: 46000 -247.161 44.8259 -70.4712 44.8259 382.657 91.8647 -70.4712 91.8647 401.427 GPRESSURE: 46000 -69.549 94.3693 -240.212 -18.0548 411.93 181.122 -13.4112 172.482 337.054 PRESSAVG: 46000 -241.338 -81.906 -45.2883 -81.906 86.3626 83.9425 -45.2883 83.9425 86.7273 GPRESSAVG: 46000 -239.178 -79.7399 -44.2681 -95.7925 83.3707 87.9731 -45.9982 76.2853 86.2758 TIMING: 46000 CPU: 8876.64, 0.200437/step Wall: 11991.3, 0.260328/step, 32.9026 hours remaining, 24.715012 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 46000 53.2202 150.9247 317.7639 0.0000 -32213.0999 3185.6737 0.0000 0.0000 5526.1006 -22979.4168 298.3436 -28505.5174 -22966.7704 297.8241 178.9743 226.4783 90712.9264 -22.7492 -23.1770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 46000 WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46100 -728.17 127.106 -106.875 127.106 -953.685 -196.29 -106.875 -196.29 -400.908 GPRESSURE: 46100 -622.976 144.296 5.42463 205.117 -872.247 -110.15 -221.466 -192.203 -504.471 PRESSAVG: 46100 -196.204 -14.9574 46.2694 -14.9574 -29.8143 -0.575088 46.2694 -0.575088 130.047 GPRESSAVG: 46100 -193.452 -13.6617 54.5039 -13.0081 -27.6838 8.4289 38.3952 -4.14331 121.801 ENERGY: 46100 66.0428 144.6807 318.6351 0.0000 -31911.6121 2962.2004 0.0000 0.0000 5526.8018 -22893.2513 298.3814 -28420.0531 -22882.1669 300.1843 -694.2546 -666.5645 91624.6500 -31.9902 -33.1117 LDB: ============= START OF LOAD BALANCING ============== 12034.3 LDB: ============== END OF LOAD BALANCING =============== 12034.3 LDB: ============= START OF LOAD BALANCING ============== 12045.1 LDB: TIME 12045.1 LOAD: AVG 9.8056 MAX 9.97714 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.06311 LDB: TIME 12045.1 LOAD: AVG 9.8056 MAX 9.97714 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.06311 LDB: ============== END OF LOAD BALANCING =============== 12045.1 PRESSURE: 46200 -273.404 669.815 18.4652 669.815 649.514 79.4796 18.4652 79.4796 94.7096 GPRESSURE: 46200 -254.975 343.224 193.923 692.025 841.533 65.0491 75.4468 243.63 24.779 PRESSAVG: 46200 -29.7871 163.129 64.0505 163.129 172.571 -124.682 64.0505 -124.682 -41.9879 GPRESSAVG: 46200 -35.9404 156.545 64.9037 166.873 176.53 -123.464 82.3138 -120.238 -39.981 ENERGY: 46200 62.4834 144.6086 314.9012 0.0000 -32177.0023 3216.3416 0.0000 0.0000 5541.3976 -22897.2699 299.1694 -28438.6675 -22883.6387 299.3459 156.9396 203.7790 91167.0999 33.5985 33.5361 WRITING COORDINATES TO DCD FILE AT STEP 46250 PRESSURE: 46300 -590.957 142.54 -293.986 142.54 355.669 -82.05 -293.986 -82.05 429.988 GPRESSURE: 46300 -564.491 163.715 -322.972 12.3187 370.434 207.602 -325.174 -100.898 470.932 PRESSAVG: 46300 -89.4135 -10.4247 26.922 -10.4247 173.196 -48.7586 26.922 -48.7586 -35.8552 GPRESSAVG: 46300 -86.8735 -3.73094 33.8733 -12.5757 178.722 -49.7996 13.1863 -53.5985 -43.8419 ENERGY: 46300 62.9817 154.0778 320.6863 0.0000 -32059.2117 3139.9575 0.0000 0.0000 5600.9948 -22780.5136 302.3870 -28381.5083 -22759.4444 300.7883 64.8996 92.2918 91065.8409 15.9756 16.0023 PRESSURE: 46400 -470.818 108.592 -109.946 108.592 -490.416 9.27622 -109.946 9.27622 -717.531 GPRESSURE: 46400 -373.991 242.241 -164.087 -107.253 -478.839 -25.383 69.6102 113.221 -697.974 PRESSAVG: 46400 -190.231 -116.789 -62.0712 -116.789 252.841 -10.7747 -62.0712 -10.7747 43.9332 GPRESSAVG: 46400 -197.104 -116.55 -84.8081 -111.456 250.976 -8.5297 -49.5234 -4.26702 56.6711 ENERGY: 46400 77.6017 134.0285 319.5495 0.0000 -31910.0770 2981.2091 0.0000 0.0000 5537.7879 -22859.9003 298.9745 -28397.6882 -22848.0083 299.3282 -559.5884 -516.9346 91047.5724 35.5142 36.8477 PRESSURE: 46500 -185.094 -243.891 316.983 -243.891 -438.499 110.482 316.983 110.482 150.61 GPRESSURE: 46500 -102.155 -28.7132 570.985 -384.13 -387.852 284.927 18.3584 40.701 122.987 PRESSAVG: 46500 120.198 -67.5753 -14.6035 -67.5753 -101.724 26.668 -14.6035 26.668 -3.96475 GPRESSAVG: 46500 131.21 -73.1872 -10.6241 -66.0222 -106.183 19.5043 -18.333 25.736 -11.7059 ENERGY: 46500 60.9129 145.1369 322.0361 0.0000 -32050.2020 3095.3092 0.0000 0.0000 5546.6285 -22880.1783 299.4518 -28426.8068 -22865.1705 300.1336 -157.6610 -122.3399 90690.9445 4.8363 4.4404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500 WRITING COORDINATES TO DCD FILE AT STEP 46500 WRITING COORDINATES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46600 110.292 -46.5191 355.685 -46.5191 -15.2415 -82.343 355.685 -82.343 -863.433 GPRESSURE: 46600 136.296 -172.51 648.541 1.1993 -56.4582 11.3084 276.863 43.1648 -747.225 PRESSAVG: 46600 91.179 121.373 118.169 121.373 -50.9315 32.5276 118.169 32.5276 73.4461 GPRESSAVG: 46600 81.6041 119.217 129.981 109.407 -46.461 39.7876 108.515 23.038 78.1027 ENERGY: 46600 74.9875 126.7962 319.8195 0.0000 -31984.8019 3043.8876 0.0000 0.0000 5466.4368 -22952.8743 295.1224 -28419.3111 -22939.7776 300.1459 -256.1274 -222.4624 90490.1376 37.8979 37.7486 PRESSURE: 46700 -144.74 -68.7106 9.72246 -68.7106 -4.38 137.875 9.72246 137.875 20.9264 GPRESSURE: 46700 -108.747 -31.2922 -6.60623 -204.214 -42.8659 120.908 -115.309 170.097 70.769 PRESSAVG: 46700 117.003 -91.6974 93.9323 -91.6974 115.793 292.844 93.9323 292.844 -214.582 GPRESSAVG: 46700 119.085 -83.7513 100.214 -85.9286 119.057 285.292 91.8531 292.003 -220.799 ENERGY: 46700 63.0069 140.9534 315.7149 0.0000 -32150.7163 3111.0328 0.0000 0.0000 5483.2851 -23036.7232 296.0320 -28520.0083 -23026.7834 299.1662 -42.7312 -26.9480 90255.9753 6.0715 5.7812 WRITING COORDINATES TO DCD FILE AT STEP 46750 PRESSURE: 46800 451.216 96.5214 -8.55021 96.5214 -388.77 -131.535 -8.55021 -131.535 -398.546 GPRESSURE: 46800 450.715 46.1999 -94.4299 172.97 -432.999 -258.753 30.0047 -96.9356 -243.774 PRESSAVG: 46800 -30.3287 51.2095 47.0418 51.2095 23.677 47.0398 47.0418 47.0398 -32.3246 GPRESSAVG: 46800 -26.6171 38.7185 39.4273 52.6748 16.5591 40.4299 59.7593 63.4417 -31.4122 ENERGY: 46800 66.5841 138.2852 314.8605 0.0000 -32139.8804 3117.4418 0.0000 0.0000 5540.8581 -22961.8508 299.1403 -28502.7088 -22947.3109 298.4339 -112.0334 -75.3528 90676.6352 -12.9921 -13.8234 PRESSURE: 46900 516.808 28.1029 -242.82 28.1029 267.961 -132.249 -242.82 -132.249 -80.8364 GPRESSURE: 46900 627.894 -147.167 -196.123 53.9136 354.501 -31.4574 -351.138 -232.168 -163.211 PRESSAVG: 46900 175.393 -13.263 119.342 -13.263 55.417 24.0983 119.342 24.0983 -199.105 GPRESSAVG: 46900 180.161 -4.32229 118.364 -21.8626 59.3309 29.5691 113.686 23.8049 -205.23 ENERGY: 46900 46.4203 150.8065 312.3348 0.0000 -32052.2174 3117.4145 0.0000 0.0000 5486.7163 -22938.5250 296.2173 -28425.2414 -22929.0124 297.3311 234.6444 273.0615 90537.2489 10.5682 11.4206 PRESSURE: 47000 -468.154 56.0858 291.286 56.0858 -412.052 -9.23697 291.286 -9.23697 -310.664 GPRESSURE: 47000 -468.523 312.498 176.741 -281.653 -156.617 -212.383 198.825 -6.33012 -492.492 PRESSAVG: 47000 88.1746 51.3545 -185.909 51.3545 -160.608 -48.2805 -185.909 -48.2805 47.1214 GPRESSAVG: 47000 79.8133 51.5787 -188.053 52.8748 -160.682 -49.229 -179.804 -58.0025 54.7453 TIMING: 47000 CPU: 9076.27, 0.199624/step Wall: 12257, 0.265689/step, 33.5064 hours remaining, 25.019363 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 47000 70.6876 135.3374 319.3651 0.0000 -32092.3226 3052.4435 0.0000 0.0000 5497.8540 -23016.6349 296.8186 -28514.4889 -23000.5961 300.2626 -396.9569 -372.5440 90933.1459 -8.4375 -8.7078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 47000 WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47100 -268.829 85.849 -166.311 85.849 -215.003 -153.557 -166.311 -153.557 -293.084 GPRESSURE: 47100 -297.432 38.2339 -332.156 -69.0392 -172.843 -39.5735 -122.637 -192.629 -190.733 PRESSAVG: 47100 92.3826 -180.124 -215.972 -180.124 -11.8601 -83.4504 -215.972 -83.4504 -126.201 GPRESSAVG: 47100 95.5909 -179.703 -211.72 -180.15 -12.8887 -81.989 -209.434 -85.3682 -128.228 ENERGY: 47100 63.8560 140.7473 317.8511 0.0000 -32142.3385 3131.9631 0.0000 0.0000 5401.8501 -23086.0710 291.6355 -28487.9211 -23069.0224 295.8334 -258.9717 -220.3359 91491.1230 -15.2260 -15.1754 PRESSURE: 47200 -71.0007 -343.381 5.50137 -343.381 -450.1 47.9881 5.50137 47.9881 -135.954 GPRESSURE: 47200 -71.693 -200.599 -87.2617 -330.099 -428.111 154.334 -65.4687 166.449 -63.25 PRESSAVG: 47200 36.3718 -55.1957 -15.9378 -55.1957 -174.263 33.9692 -15.9378 33.9692 78.4531 GPRESSAVG: 47200 31.5528 -61.0013 -17.7948 -48.9149 -175.752 28.1478 -26.4435 37.2611 81.928 ENERGY: 47200 68.0646 160.3234 317.8430 0.0000 -32140.8589 3164.2891 0.0000 0.0000 5421.0231 -23009.3157 292.6706 -28430.3388 -22993.3231 296.1954 -219.0180 -187.6847 91337.7897 -19.8126 -20.7572 WRITING COORDINATES TO DCD FILE AT STEP 47250 PRESSURE: 47300 188.403 199.735 342.021 199.735 50.3302 -33.8858 342.021 -33.8858 114.338 GPRESSURE: 47300 85.7998 24.9072 415.563 276.048 206.738 -136.525 450.501 82.4135 199.146 PRESSAVG: 47300 -7.50493 21.864 66.5901 21.864 17.8473 34.606 66.5901 34.606 -74.4424 GPRESSAVG: 47300 -10.4145 22.2579 67.5703 18.154 16.1506 30.0158 71.3305 34.2683 -68.5529 ENERGY: 47300 56.1755 152.8831 319.3918 0.0000 -32264.8306 3234.1482 0.0000 0.0000 5562.4544 -22939.7776 300.3062 -28502.2320 -22927.5921 298.6592 117.6904 163.8946 91241.6966 -21.3667 -20.9390 PRESSURE: 47400 115.226 -154.064 -124.804 -154.064 -666.24 24.3981 -124.804 24.3981 -314.373 GPRESSURE: 47400 266.666 -184.843 -227.445 -298.064 -786.993 86.815 -148.939 96.2701 -214.205 PRESSAVG: 47400 35.2489 -166.22 -182.278 -166.22 -1.3282 118.231 -182.278 118.231 64.6794 GPRESSAVG: 47400 41.1334 -162.999 -183.515 -166.289 -3.86254 117.908 -186.741 122.163 64.2679 ENERGY: 47400 69.0911 140.4437 311.3450 0.0000 -32157.2721 3152.6846 0.0000 0.0000 5538.7693 -22944.9385 299.0275 -28483.7077 -22929.8758 297.5954 -288.4624 -244.8443 91852.7767 32.8667 33.8463 PRESSURE: 47500 -436.282 -30.2751 37.0439 -30.2751 -380.946 -151.034 37.0439 -151.034 -571.111 GPRESSURE: 47500 -231.516 -28.695 -19.8513 29.6171 -422.784 10.2882 -60.39 -389.774 -607.358 PRESSAVG: 47500 177.423 -80.2644 41.9958 -80.2644 7.64693 31.5543 41.9958 31.5543 -193.96 GPRESSAVG: 47500 173.061 -78.182 53.7832 -84.3755 7.26669 37.2768 47.5722 29.9145 -193.573 ENERGY: 47500 67.5983 130.8975 318.1758 0.0000 -32077.4573 3115.4344 0.0000 0.0000 5510.7943 -22934.5572 297.5172 -28445.3514 -22923.2988 298.8970 -462.7799 -420.5526 92097.7663 -2.9631 -4.4150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500 WRITING COORDINATES TO DCD FILE AT STEP 47500 WRITING COORDINATES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47600 187.089 -237.396 230.517 -237.396 69.8395 -132.627 230.517 -132.627 152.583 GPRESSURE: 47600 341.044 -153.932 355.604 -192.489 37.2813 -140.519 233.741 -149.815 140.09 PRESSAVG: 47600 61.6231 -66.1892 56.8396 -66.1892 -71.7547 -79.8351 56.8396 -79.8351 -53.2925 GPRESSAVG: 47600 65.2349 -77.0841 44.2242 -57.5574 -70.3999 -84.5841 66.9845 -76.6282 -57.3964 ENERGY: 47600 62.9619 135.2443 311.9911 0.0000 -32115.4171 3201.6947 0.0000 0.0000 5436.6166 -22966.9085 293.5125 -28403.5250 -22950.7172 297.6332 136.5041 172.8053 91949.6869 -21.1414 -20.8538 PRESSURE: 47700 -197.562 -74.5862 -283.417 -74.5862 108.14 -267.904 -283.417 -267.904 212.927 GPRESSURE: 47700 -208.695 -15.4858 -156.032 -126.432 184.098 -432.466 -401.365 -200.8 295.054 PRESSAVG: 47700 14.2974 -76.9656 -102.113 -76.9656 -63.2802 -212.008 -102.113 -212.008 28.6103 GPRESSAVG: 47700 15.8495 -66.8316 -98.4003 -80.7771 -63.0517 -215.39 -110.155 -208.77 28.6882 ENERGY: 47700 50.6515 135.9260 317.3342 0.0000 -32185.3618 3179.1659 0.0000 0.0000 5580.3157 -22921.9684 301.2705 -28502.2841 -22908.5658 297.4475 41.1680 90.1524 91689.4978 -6.7908 -6.1713 WRITING COORDINATES TO DCD FILE AT STEP 47750 PRESSURE: 47800 -61.8477 377.523 -164.95 377.523 160.48 -632.015 -164.95 -632.015 -531.636 GPRESSURE: 47800 -97.2743 196.099 -116.801 422.141 197.794 -669.754 -302.14 -517.878 -449.139 PRESSAVG: 47800 57.5939 131.752 -52.8364 131.752 1.65751 -64.0386 -52.8364 -64.0386 -24.1499 GPRESSAVG: 47800 56.932 126.541 -48.7062 136.418 4.12618 -49.1248 -50.2311 -71.2186 -24.5885 ENERGY: 47800 60.4618 138.6441 317.8289 0.0000 -32031.6743 3111.0807 0.0000 0.0000 5531.1933 -22872.4655 298.6185 -28403.6588 -22863.7595 299.5909 -144.3347 -116.2063 91591.6176 11.7005 12.1565 PRESSURE: 47900 342.01 181.402 149.918 181.402 555.312 -280.766 149.918 -280.766 409.161 GPRESSURE: 47900 318.388 167.523 35.1881 118.815 537.3 -303.163 83.2119 -239.039 482.169 PRESSAVG: 47900 -81.4526 58.8324 -87.906 58.8324 43.7508 -20.9952 -87.906 -20.9952 13.0242 GPRESSAVG: 47900 -78.4357 67.1975 -84.5129 51.3774 41.7202 -22.7776 -95.996 -17.2306 11.8684 ENERGY: 47900 58.8046 127.8784 322.8594 0.0000 -32193.5226 3251.4437 0.0000 0.0000 5525.9655 -22906.5711 298.3363 -28432.5365 -22895.8330 299.2346 435.4945 445.9525 91211.0321 -8.2259 -8.2824 PRESSURE: 48000 -328.102 479.155 67.7045 479.155 -573.023 381.892 67.7045 381.892 -240.413 GPRESSURE: 48000 -222.982 434.333 152.53 440.484 -588.136 298.204 -58.6034 259.98 -216.821 PRESSAVG: 48000 -16.5433 94.0449 -49.4093 94.0449 -78.3598 85.663 -49.4093 85.663 132.393 GPRESSAVG: 48000 -20.3338 84.2957 -47.1478 97.7637 -81.1389 83.1853 -45.4158 86.595 133.711 TIMING: 48000 CPU: 9276.88, 0.200613/step Wall: 12507.8, 0.250858/step, 31.5663 hours remaining, 24.727432 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48000 56.3331 143.7973 314.2889 0.0000 -32094.5548 3029.1044 0.0000 0.0000 5601.4100 -22949.6212 302.4094 -28551.0312 -22933.0299 298.1066 -380.5126 -342.6462 91598.6820 12.4966 10.7462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 48000 WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48100 131.35 90.2736 -175.033 90.2736 533.305 13.9893 -175.033 13.9893 -13.0063 GPRESSURE: 48100 265.602 -5.10093 -353.562 -45.3308 651.089 -143.733 219.982 175.004 -144.398 PRESSAVG: 48100 -41.9043 13.3626 47.263 13.3626 17.7318 223.569 47.263 223.569 12.1723 GPRESSAVG: 48100 -38.6075 17.7265 44.1286 4.12771 26.8118 226.442 52.3981 219.217 2.12818 ENERGY: 48100 67.0049 140.6903 318.2526 0.0000 -32228.1016 3181.6805 0.0000 0.0000 5618.5800 -22901.8932 303.3363 -28520.4733 -22889.6089 297.9890 217.2165 257.4311 90850.7941 -4.0001 -3.2225 LDB: ============= START OF LOAD BALANCING ============== 12550.7 LDB: ============== END OF LOAD BALANCING =============== 12550.7 LDB: ============= START OF LOAD BALANCING ============== 12561.6 LDB: TIME 12561.6 LOAD: AVG 9.94342 MAX 10.5969 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.0385 LDB: TIME 12561.6 LOAD: AVG 9.94342 MAX 10.4298 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.0385 LDB: ============== END OF LOAD BALANCING =============== 12561.6 PRESSURE: 48200 -690.103 265.529 -101.046 265.529 445.671 -133.856 -101.046 -133.856 115.866 GPRESSURE: 48200 -640.039 273.133 -102.815 395.133 411.282 76.108 -198.684 -114.557 167.566 PRESSAVG: 48200 -209.759 -6.06325 -15.1411 -6.06325 114.312 -42.2909 -15.1411 -42.2909 -10.6827 GPRESSAVG: 48200 -206.463 -6.15408 -17.9944 -0.478621 107.2 -36.6452 -23.7298 -37.0015 -8.00446 ENERGY: 48200 65.4452 140.5139 315.1893 0.0000 -32019.3265 3115.6771 0.0000 0.0000 5562.5921 -22819.9090 300.3137 -28382.5011 -22799.6941 299.0780 -42.8557 -20.3971 91119.8892 -35.3765 -35.7559 WRITING COORDINATES TO DCD FILE AT STEP 48250 PRESSURE: 48300 187.46 -300.507 337.346 -300.507 -180.348 -239.708 337.346 -239.708 165.598 GPRESSURE: 48300 115.436 -148.157 516.428 -329.456 -169.414 -206.896 -10.3954 -26.6369 259.47 PRESSAVG: 48300 -139.595 109.326 -8.43503 109.326 206.592 121.833 -8.43503 121.833 -37.1997 GPRESSAVG: 48300 -150.312 105.318 -10.9295 110.39 212.866 125.716 -8.88611 114.867 -35.2416 ENERGY: 48300 58.4788 141.3360 322.6566 0.0000 -31931.8501 3113.1604 0.0000 0.0000 5554.7214 -22741.4969 299.8887 -28296.2183 -22733.0661 300.2055 57.5697 68.4975 91326.7773 9.9324 9.1043 PRESSURE: 48400 134.571 -506.878 114.848 -506.878 -222.656 45.6863 114.848 45.6863 -250.753 GPRESSURE: 48400 174.738 -273.023 166.296 -634.459 -193.378 14.5929 -67.1695 -42.9536 -255.205 PRESSAVG: 48400 84.205 -140.37 -43.4655 -140.37 -201.642 56.2912 -43.4655 56.2912 -61.012 GPRESSAVG: 48400 85.5515 -132.116 -29.3262 -136.861 -202.346 49.142 -46.6587 59.8417 -56.3939 ENERGY: 48400 66.0515 133.8554 317.6797 0.0000 -32083.1157 3136.7147 0.0000 0.0000 5588.4397 -22840.3747 301.7091 -28428.8144 -22826.1628 303.3225 -112.9461 -91.2818 90878.0182 -59.4832 -57.7294 PRESSURE: 48500 199.556 -28.6589 -365.813 -28.6589 41.3493 86.1276 -365.813 86.1276 499.175 GPRESSURE: 48500 327.402 28.0763 -259.927 -23.8789 -54.528 168.685 -364.909 48.6398 577.422 PRESSAVG: 48500 53.5119 -3.95464 10.3232 -3.95464 -31.4201 27.57 10.3232 27.57 5.3721 GPRESSAVG: 48500 54.2221 -20.7479 0.928626 2.89685 -27.2108 36.7484 18.5336 24.453 4.12563 ENERGY: 48500 58.5596 142.7335 322.0594 0.0000 -32001.3849 3121.2544 0.0000 0.0000 5514.2000 -22842.5780 297.7011 -28356.7780 -22827.5048 300.4010 246.6933 283.4323 90344.1615 9.1546 10.3790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500 WRITING COORDINATES TO DCD FILE AT STEP 48500 WRITING COORDINATES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48600 754.806 422.195 51.8989 422.195 -61.8185 -85.2939 51.8989 -85.2939 330.537 GPRESSURE: 48600 698.121 495.021 36.5697 495.487 -63.6879 83.6921 -68.6631 85.6494 479.405 PRESSAVG: 48600 190.429 135.196 -34.0305 135.196 -149.309 86.6716 -34.0305 86.6716 -91.4691 GPRESSAVG: 48600 190.642 145.43 -32.366 125.301 -149.901 89.0144 -41.3707 92.7809 -86.0125 ENERGY: 48600 59.9430 142.0080 323.0861 0.0000 -32226.9581 3241.2786 0.0000 0.0000 5532.3318 -22928.3107 298.6800 -28460.6425 -22910.9943 300.0593 341.1747 371.2797 90268.5053 -16.7828 -15.0905 PRESSURE: 48700 1064.74 180.484 -9.72482 180.484 413.407 341.681 -9.72482 341.681 888.564 GPRESSURE: 48700 1223.09 234.463 99.6883 249.57 378.052 108.063 -113.755 390.397 826.454 PRESSAVG: 48700 -86.8434 51.8557 57.6097 51.8557 21.1952 49.7263 57.6097 49.7263 179.002 GPRESSAVG: 48700 -89.9711 42.9214 51.48 57.376 21.6859 45.5755 65.7148 41.1072 181.25 ENERGY: 48700 49.0912 147.8874 324.0606 0.0000 -32246.2509 3313.6126 0.0000 0.0000 5478.6408 -22932.9583 295.7813 -28411.5991 -22919.0108 298.2186 788.9021 809.1978 90483.4154 37.7847 37.6550 WRITING COORDINATES TO DCD FILE AT STEP 48750 PRESSURE: 48800 -110.834 -152.509 -498.91 -152.509 -91.8054 70.1124 -498.91 70.1124 -344.499 GPRESSURE: 48800 -170.981 -306.661 -421.453 14.1639 -24.6774 43.9662 -500.259 227.669 -235.605 PRESSAVG: 48800 -37.2529 29.2212 -42.774 29.2212 -140.116 -33.2437 -42.774 -33.2437 224.105 GPRESSAVG: 48800 -35.496 16.0928 -28.9737 27.5834 -138.925 -32.2402 -55.8288 -35.3122 221.983 ENERGY: 48800 57.2303 141.4744 318.8347 0.0000 -32072.1644 3079.7927 0.0000 0.0000 5632.3116 -22842.5208 304.0777 -28474.8324 -22836.5116 300.4045 -182.3794 -143.7545 91291.0859 15.5788 15.8543 PRESSURE: 48900 -67.0331 37.0671 -179.801 37.0671 16.0708 190.695 -179.801 190.695 -450.313 GPRESSURE: 48900 -16.4307 -124.284 -82.9515 32.7735 132.894 2.483 -331.225 58.9971 -492.909 PRESSAVG: 48900 30.6814 -79.7005 55.6961 -79.7005 -41.2195 89.9637 55.6961 89.9637 33.579 GPRESSAVG: 48900 36.4213 -66.9965 44.8198 -76.1487 -43.4823 96.0195 69.4886 84.4654 28.1453 ENERGY: 48900 58.9954 133.4072 318.0501 0.0000 -31941.8984 3090.5937 0.0000 0.0000 5541.4273 -22799.4248 299.1710 -28340.8521 -22781.5559 299.6300 -167.0919 -125.4821 91995.2837 7.6803 7.0281 PRESSURE: 49000 -32.7341 -60.2971 -112.681 -60.2971 55.5246 -64.7434 -112.681 -64.7434 293.511 GPRESSURE: 49000 64.7707 -75.6383 -85.4027 91.016 -90.3068 -102.408 -89.8459 -47.2142 440.633 PRESSAVG: 49000 -108.424 58.5924 -64.838 58.5924 -52.7923 -38.7513 -64.838 -38.7513 219.466 GPRESSAVG: 49000 -112.016 66.6912 -73.9218 44.6777 -50.0801 -42.9198 -61.2477 -23.3361 223.033 TIMING: 49000 CPU: 9466.58, 0.189696/step Wall: 12728.3, 0.220473/step, 27.6816 hours remaining, 24.613632 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49000 51.2835 126.9935 323.3966 0.0000 -32232.8771 3206.5450 0.0000 0.0000 5650.0924 -22874.5661 305.0376 -28524.6584 -22865.4097 300.2429 105.4338 138.3655 91818.3069 19.4167 20.3123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 49000 WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49100 149.38 374.835 141.281 374.835 -278.103 -65.5147 141.281 -65.5147 474.406 GPRESSURE: 49100 138.647 121.865 220.98 416.121 -244.203 14.9497 106.983 -318.68 531.691 PRESSAVG: 49100 64.8373 -29.6166 -73.8945 -29.6166 -99.1011 87.3828 -73.8945 87.3828 -11.3591 GPRESSAVG: 49100 65.0867 -33.1091 -61.6419 -23.2888 -98.5036 91.9507 -86.4339 82.4105 -13.0518 ENERGY: 49100 56.8171 123.8758 321.2845 0.0000 -32117.6430 3195.2653 0.0000 0.0000 5581.0006 -22839.3997 301.3075 -28420.4003 -22830.5238 299.7258 115.2278 142.0448 91752.6862 -15.2076 -15.4896 PRESSURE: 49200 364.877 304.71 -98.2496 304.71 -381.491 -134.425 -98.2496 -134.425 65.0354 GPRESSURE: 49200 280.382 237.349 -160.27 249.013 -209.54 -256.368 -89.54 -1.49273 82.465 PRESSAVG: 49200 -170.402 -55.0356 -122.142 -55.0356 -38.3166 13.9906 -122.142 13.9906 194.704 GPRESSAVG: 49200 -178.162 -58.5861 -128.858 -57.7851 -32.2138 11.2798 -126.262 13.1628 196.068 ENERGY: 49200 61.2396 131.2032 322.3222 0.0000 -32164.4127 3177.5317 0.0000 0.0000 5613.5281 -22858.5879 303.0636 -28472.1160 -22852.5027 301.3466 16.1403 51.1025 91053.0596 -4.6715 -4.7694 WRITING COORDINATES TO DCD FILE AT STEP 49250 PRESSURE: 49300 -629.254 -427.656 101.811 -427.656 -557.887 244.754 101.811 244.754 -350.345 GPRESSURE: 49300 -612.102 -317.371 -45.0863 -316.462 -525.218 234.862 193.604 243.1 -329.617 PRESSAVG: 49300 57.1912 -35.2956 -112.709 -35.2956 -144.105 -56.5692 -112.709 -56.5692 1.83029 GPRESSAVG: 49300 61.3427 -27.6196 -107.578 -35.6891 -147.946 -66.0146 -111.263 -44.8332 -2.7403 ENERGY: 49300 60.3810 140.4046 323.9321 0.0000 -31908.0268 2961.2160 0.0000 0.0000 5528.1357 -22893.9573 298.4534 -28422.0931 -22874.6003 297.7946 -512.4954 -488.9791 91240.7881 -28.3612 -29.7811 PRESSURE: 49400 -123.694 317.425 423.746 317.425 -245.118 239.377 423.746 239.377 14.9419 GPRESSURE: 49400 -60.3566 635.165 443.37 216.478 -291.447 127.802 175.205 239.049 121.999 PRESSAVG: 49400 -94.752 99.8748 162.846 99.8748 20.6492 39.8623 162.846 39.8623 -0.584057 GPRESSAVG: 49400 -93.3445 97.9081 167.758 101.039 20.1176 51.467 154.05 19.5525 -0.229244 ENERGY: 49400 55.8006 130.6342 323.5974 0.0000 -32169.0664 3100.9570 0.0000 0.0000 5534.7378 -23023.3394 298.8099 -28558.0773 -23002.4173 296.8863 -117.9566 -76.6014 90825.7590 -24.8956 -24.4854 PRESSURE: 49500 -196.877 267.997 -151.432 267.997 103.154 482.426 -151.432 482.426 80.7449 GPRESSURE: 49500 -182.93 290.681 -195.105 300.52 179.833 508.748 -241.811 451.477 74.0178 PRESSAVG: 49500 -27.5916 137.701 -8.48092 137.701 -122.825 79.4973 -8.48092 79.4973 116.094 GPRESSAVG: 49500 -28.76 146.706 -11.0162 125.014 -122.54 78.6254 0.020164 90.4859 120.257 ENERGY: 49500 53.4231 122.9047 316.3338 0.0000 -32127.1902 3107.7875 0.0000 0.0000 5538.3622 -22988.3791 299.0055 -28526.7412 -22976.2692 299.1570 -4.3260 23.6403 90662.8219 -11.4406 -10.3477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500 WRITING COORDINATES TO DCD FILE AT STEP 49500 WRITING COORDINATES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49600 152.918 -4.98803 190.969 -4.98803 -303.38 -34.8068 190.969 -34.8068 -472.849 GPRESSURE: 49600 76.1711 117.09 178.797 -68.4419 -87.6518 165.331 263.829 -244.191 -486.356 PRESSAVG: 49600 -25.461 6.10664 33.8104 6.10664 -196.259 -23.0458 33.8104 -23.0458 124.326 GPRESSAVG: 49600 -24.8085 -12.7499 27.3237 13.8621 -200.292 -25.0805 35.1552 -33.3583 127.376 ENERGY: 49600 53.8064 146.0999 318.8717 0.0000 -32176.4641 3101.1808 0.0000 0.0000 5509.9682 -23046.5370 297.4726 -28556.5052 -23029.3410 297.2509 -207.7704 -165.9454 90491.1859 -32.4649 -32.5751 PRESSURE: 49700 551.177 -55.4097 -21.4335 -55.4097 -55.6566 164.055 -21.4335 164.055 -210.778 GPRESSURE: 49700 544.655 0.24585 24.9049 33.6914 -69.6872 157.675 -70.1331 12.0681 -113.416 PRESSAVG: 49700 212.32 -166.928 -28.8282 -166.928 -156.563 115.958 -28.8282 115.958 51.2634 GPRESSAVG: 49700 212.345 -157.129 -22.0366 -168.697 -149.467 113.354 -30.7019 117.694 40.1792 ENERGY: 49700 58.3697 130.7117 314.8686 0.0000 -32216.5439 3105.7976 0.0000 0.0000 5581.5421 -23025.2542 301.3367 -28606.7963 -23014.0573 299.6510 94.9141 120.5174 90128.9738 35.6735 34.3524 WRITING COORDINATES TO DCD FILE AT STEP 49750 PRESSURE: 49800 -277.445 -21.1393 216.53 -21.1393 -191.515 323.818 216.53 323.818 -54.7923 GPRESSURE: 49800 -379.452 66.2123 117.173 201.775 -68.8669 107.765 241.816 462.116 40.8613 PRESSAVG: 49800 -218.989 -147.624 54.2033 -147.624 8.39466 33.5119 54.2033 33.5119 178.48 GPRESSAVG: 49800 -217.067 -148.543 49.9494 -150.582 9.67228 46.7021 69.6741 37.5475 175.095 ENERGY: 49800 75.1966 130.0256 323.2868 0.0000 -32150.6105 3103.5529 0.0000 0.0000 5516.1319 -23002.4165 297.8054 -28518.5485 -22987.6847 295.9979 -174.5842 -135.8190 90553.8941 -10.7047 -10.7664 PRESSURE: 49900 -324.22 -67.5565 385.573 -67.5565 -74.4156 -46.0836 385.573 -46.0836 126.194 GPRESSURE: 49900 -244.228 -10.6392 261.906 -132.002 -79.9564 -285.134 568.647 59.449 148.454 PRESSAVG: 49900 68.3474 -54.8724 86.3402 -54.8724 -155.46 -63.7792 86.3402 -63.7792 18.1848 GPRESSAVG: 49900 67.8695 -47.8682 77.5825 -56.2787 -160.529 -64.5994 80.4035 -73.0971 24.2113 ENERGY: 49900 58.1023 152.7336 323.8857 0.0000 -32107.6607 3094.5749 0.0000 0.0000 5505.2556 -22973.1087 297.2182 -28478.3642 -22965.1586 296.9982 -90.8137 -58.5767 90796.3527 -22.9760 -22.8162 PRESSURE: 50000 112.171 -66.4526 -233.053 -66.4526 -932.147 -15.8355 -233.053 -15.8355 75.7955 GPRESSURE: 50000 -7.93896 32.1616 -103.849 -214.628 -772.349 -72.5779 -355.551 30.5261 98.2387 PRESSAVG: 50000 148.427 -100.806 15.7052 -100.806 -23.6495 -91.2854 15.7052 -91.2854 -116.738 GPRESSAVG: 50000 144.998 -105.894 14.6995 -105.716 -20.098 -107.879 14.4239 -80.6155 -119.41 TIMING: 50000 CPU: 9645.6, 0.179027/step Wall: 12973, 0.244638/step, 30.6477 hours remaining, 24.613693 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50000 73.1769 137.3726 320.0114 0.0000 -32218.0236 3117.4772 0.0000 0.0000 5565.2028 -23004.7829 300.4546 -28569.9856 -22989.4544 301.6950 -248.0601 -227.3497 90616.1985 2.6799 1.8299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 50000 WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50100 833.41 -190.997 189.193 -190.997 228.139 200.565 189.193 200.565 -63.5953 GPRESSURE: 50100 934.026 -53.1618 121.204 -173.084 226.218 -27.1206 112.891 215.013 -23.4879 PRESSAVG: 50100 13.9715 203.353 -70.0971 203.353 -112.723 -49.3815 -70.0971 -49.3815 118.805 GPRESSAVG: 50100 16.8403 204.813 -49.5493 214.154 -119.132 -45.2038 -72.9288 -55.153 121.895 ENERGY: 50100 74.4264 126.4211 321.7987 0.0000 -32337.5803 3285.6864 0.0000 0.0000 5593.3564 -22935.8913 301.9746 -28529.2477 -22920.7905 297.5287 332.6513 378.9188 90630.7965 6.6844 6.5342 LDB: ============= START OF LOAD BALANCING ============== 13007.8 LDB: ============== END OF LOAD BALANCING =============== 13007.8 LDB: ============= START OF LOAD BALANCING ============== 13017.6 LDB: TIME 13017.6 LOAD: AVG 8.80183 MAX 8.9994 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.95978 LDB: TIME 13017.6 LOAD: AVG 8.80183 MAX 8.9994 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.95978 LDB: ============== END OF LOAD BALANCING =============== 13017.6 PRESSURE: 50200 49.2442 214.47 143.271 214.47 410.685 17.4641 143.271 17.4641 -331.934 GPRESSURE: 50200 -2.41538 393.155 253.082 156.508 382.264 32.9907 95.0866 89.6656 -170.182 PRESSAVG: 50200 0.298649 12.3525 3.37395 12.3525 -187.064 88.7403 3.37395 88.7403 267.419 GPRESSAVG: 50200 -4.92461 14.2455 1.43694 12.0387 -183.236 94.2074 -7.97781 88.1815 264.835 ENERGY: 50200 55.1373 131.3842 328.0144 0.0000 -32171.4427 3180.0412 0.0000 0.0000 5569.8900 -22906.9756 300.7077 -28476.8656 -22888.3462 298.6779 42.6652 69.8889 91249.0848 26.8846 25.5582 WRITING COORDINATES TO DCD FILE AT STEP 50250 PRESSURE: 50300 -71.084 -64.8764 30.978 -64.8764 -20.1988 -115.823 30.978 -115.823 -207.153 GPRESSURE: 50300 -71.9999 -128.914 -72.3828 -142.454 58.9268 -27.1583 118.396 -55.2849 -216.633 PRESSAVG: 50300 40.7718 54.6774 -86.082 54.6774 -25.9518 78.8078 -86.082 78.8078 30.7281 GPRESSAVG: 50300 46.6942 51.1003 -94.813 58.3068 -29.7595 83.9558 -74.4044 81.6934 31.3809 ENERGY: 50300 60.3364 143.9298 325.9983 0.0000 -32092.9027 3091.5811 0.0000 0.0000 5557.5300 -22913.5272 300.0404 -28471.0572 -22901.6618 297.7210 -99.4786 -76.5688 91023.9694 15.1827 16.1052 PRESSURE: 50400 226.538 -213.373 98.4224 -213.373 -3.21479 177.814 98.4224 177.814 -570.921 GPRESSURE: 50400 144.866 -177.428 226.248 -157.387 15.8586 396.014 133.698 99.6593 -386.354 PRESSAVG: 50400 -126.772 -62.4616 -71.3961 -62.4616 247.838 8.08135 -71.3961 8.08135 -152.809 GPRESSAVG: 50400 -125.437 -59.4858 -64.5063 -72.2291 252.706 -12.0098 -88.3514 7.97961 -153.609 ENERGY: 50400 54.8199 121.4188 316.3800 0.0000 -32151.8493 3096.0404 0.0000 0.0000 5592.4049 -22970.7853 301.9232 -28563.1902 -22952.7531 300.7950 -115.8657 -75.2095 90520.3891 -10.5811 -8.7800 PRESSURE: 50500 -51.3434 217.627 -233.482 217.627 -61.4722 3.12316 -233.482 3.12316 -498.163 GPRESSURE: 50500 -60.0682 278.071 -139.296 120.904 -19.8963 -199.244 -355.205 19.3577 -381.059 PRESSAVG: 50500 -5.70494 -141.423 30.1122 -141.423 54.5638 36.9341 30.1122 36.9341 -82.1035 GPRESSAVG: 50500 -6.82759 -140.051 34.459 -140.596 49.0714 41.8114 35.0473 33.3501 -73.2258 ENERGY: 50500 57.3505 123.3196 322.2748 0.0000 -32090.0982 3058.0826 0.0000 0.0000 5512.9018 -23016.1689 297.6310 -28529.0708 -23003.2859 299.6999 -203.6596 -153.6745 90878.3692 -11.0815 -10.3273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50500 WRITING COORDINATES TO DCD FILE AT STEP 50500 WRITING COORDINATES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50600 -244.311 -253.244 -210.672 -253.244 -350.479 -25.6764 -210.672 -25.6764 582.972 GPRESSURE: 50600 -233.853 -355.315 -186.806 -214.613 -286.98 170.848 -347.733 -117.405 570.575 PRESSAVG: 50600 -10.5172 -158.582 -67.7809 -158.582 -40.7077 111.538 -67.7809 111.538 89.7633 GPRESSAVG: 50600 -12.418 -152.39 -74.2233 -155.677 -33.9039 117.602 -64.592 118.748 84.2639 ENERGY: 50600 67.6153 132.5520 324.5583 0.0000 -32206.8002 3175.6496 0.0000 0.0000 5580.2382 -22926.1868 301.2663 -28506.4250 -22911.8583 298.4448 -3.9394 16.5806 91353.8742 12.8462 12.6473 PRESSURE: 50700 -196.189 -37.2897 54.581 -37.2897 -115.046 -89.6544 54.581 -89.6544 -483.374 GPRESSURE: 50700 -167.029 -28.1499 44.323 -116.261 -26.398 37.4003 112.713 -192.21 -520.444 PRESSAVG: 50700 -113.087 -86.4607 -16.4606 -86.4607 79.0956 77.2518 -16.4606 77.2518 71.9837 GPRESSAVG: 50700 -112.135 -97.0524 -20.3632 -92.3924 75.448 79.3852 -14.3535 71.7475 74.4062 ENERGY: 50700 67.0660 133.5694 324.5910 0.0000 -32089.2780 3100.2420 0.0000 0.0000 5491.5263 -22972.2833 296.4770 -28463.8096 -22956.3385 299.9068 -264.8694 -237.9570 91758.1618 12.6640 12.5731 WRITING COORDINATES TO DCD FILE AT STEP 50750 PRESSURE: 50800 72.5402 -342.427 2.85036 -342.427 -503.306 301.221 2.85036 301.221 119.158 GPRESSURE: 50800 161.65 -486.014 130.824 -247.817 -334.878 372.286 -100.646 198.705 9.22473 PRESSAVG: 50800 -122.023 -98.9094 92.7342 -98.9094 37.8733 4.92334 92.7342 4.92334 96.8707 GPRESSAVG: 50800 -122.886 -98.7669 100.26 -90.0699 36.2044 14.8052 103.63 1.46886 101.169 ENERGY: 50800 66.0103 137.5539 322.0062 0.0000 -32097.8857 3166.3205 0.0000 0.0000 5475.6703 -22930.3244 295.6209 -28405.9947 -22919.4082 297.0866 -103.8692 -54.6678 91232.8666 4.2404 4.8291 PRESSURE: 50900 207.94 -189.944 -158.802 -189.944 -85.6054 186.451 -158.802 186.451 117.61 GPRESSURE: 50900 249.965 -155.359 -53.1661 -128.193 -84.3508 152.079 -35.1564 336.663 209.129 PRESSAVG: 50900 10.1597 72.8083 -16.7264 72.8083 -19.046 -28.1745 -16.7264 -28.1745 48.8776 GPRESSAVG: 50900 17.2388 74.4643 -22.4552 64.6889 -20.7309 -38.6219 -19.7436 -25.8288 44.1137 ENERGY: 50900 70.0250 145.8642 318.9655 0.0000 -32045.8072 3168.7473 0.0000 0.0000 5470.0546 -22872.1506 295.3177 -28342.2052 -22857.6104 298.7719 79.9815 124.9146 91369.3437 13.3304 13.5406 PRESSURE: 51000 225.756 -125.74 403.04 -125.74 -50.5853 64.324 403.04 64.324 597.728 GPRESSURE: 51000 265.274 -76.0951 403.782 -181.212 -32.5405 -46.318 288.947 9.11041 682.675 PRESSAVG: 51000 -32.5677 -111.336 46.8501 -111.336 95.5064 -3.58126 46.8501 -3.58126 -59.0908 GPRESSAVG: 51000 -33.7034 -110.768 41.2031 -107.816 92.696 -2.74391 50.1051 -8.70548 -52.5316 TIMING: 51000 CPU: 9828.47, 0.182867/step Wall: 13221.5, 0.248519/step, 31.0649 hours remaining, 24.737198 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 51000 66.7540 139.5315 315.1286 0.0000 -32136.1109 3220.3660 0.0000 0.0000 5609.4595 -22784.8713 302.8439 -28394.3308 -22777.1066 300.5224 257.6327 305.1363 91401.3180 1.2826 2.1537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 51000 WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51100 -451.918 188.255 52.4703 188.255 299.072 97.4044 52.4703 97.4044 -178.875 GPRESSURE: 51100 -573.385 177.118 -141.903 230.098 292.602 246.72 371.292 6.05044 32.3427 PRESSAVG: 51100 -9.42154 -36.0688 7.83739 -36.0688 -50.5135 -7.6619 7.83739 -7.6619 74.1926 GPRESSAVG: 51100 -12.1332 -32.5866 15.5717 -37.4087 -44.1515 -1.41725 6.87908 -20.264 68.7619 ENERGY: 51100 76.3610 118.9571 317.1008 0.0000 -32067.1841 3181.2504 0.0000 0.0000 5607.9379 -22765.5768 302.7618 -28373.5147 -22741.9589 302.6928 -110.5737 -82.8136 91537.2317 4.7525 4.1591 PRESSURE: 51200 178.384 -44.1018 426.801 -44.1018 223.614 -138.148 426.801 -138.148 535.419 GPRESSURE: 51200 238.337 -20.5685 248.648 -256.962 145.952 56.9182 435.195 -127.491 644.128 PRESSAVG: 51200 -92.1389 1.20554 137.794 1.20554 -94.647 27.1286 137.794 27.1286 125.419 GPRESSAVG: 51200 -87.8846 -7.74336 143.574 4.76872 -95.0978 36.2186 135.854 28.5938 127.033 ENERGY: 51200 60.8124 131.6631 318.7095 0.0000 -31968.5814 3152.4554 0.0000 0.0000 5566.3908 -22738.5502 300.5188 -28304.9410 -22729.4897 300.4267 312.4722 342.8057 91655.8142 -20.4556 -18.6498 WRITING COORDINATES TO DCD FILE AT STEP 51250 PRESSURE: 51300 -43.0504 220.041 -12.2561 220.041 663.877 -302.45 -12.2561 -302.45 98.5551 GPRESSURE: 51300 117.122 242.037 14.7593 273.318 586.043 -128.88 -77.3529 -369.455 102.257 PRESSAVG: 51300 101.724 66.4592 231.659 66.4592 -74.3004 -85.194 231.659 -85.194 -45.0999 GPRESSAVG: 51300 95.2823 77.9071 224.929 64.4892 -73.2246 -84.7267 226.966 -79.2269 -40.5175 ENERGY: 51300 56.6682 152.5722 322.8840 0.0000 -31953.1683 3198.6276 0.0000 0.0000 5478.1225 -22744.2938 295.7533 -28222.4162 -22733.6362 302.4325 239.7939 268.4742 91542.9935 -5.8921 -6.1533 PRESSURE: 51400 -312.296 186.205 -293.614 186.205 -546.855 181.772 -293.614 181.772 -313.37 GPRESSURE: 51400 -287.365 257.017 -232.985 238.916 -482.581 166.425 -381.696 159.503 -296.364 PRESSAVG: 51400 75.5862 2.95708 157.055 2.95708 -100.66 47.1348 157.055 47.1348 78.8509 GPRESSAVG: 51400 74.3822 1.55636 162.627 6.5772 -102.754 43.3013 153.129 40.4293 81.0712 ENERGY: 51400 72.1567 147.7655 319.2471 0.0000 -31881.6722 3007.3358 0.0000 0.0000 5549.9153 -22785.2519 299.6293 -28335.1672 -22777.6343 302.7915 -390.8406 -355.4366 91099.4648 17.9257 17.5663 PRESSURE: 51500 -249.435 -132.657 8.86641 -132.657 -704.858 157.113 8.86641 157.113 -63.3147 GPRESSURE: 51500 -332.657 -62.2271 -32.8352 -187.625 -646.236 -55.4115 104.893 77.4682 80.1763 PRESSAVG: 51500 118 -115.218 54.3674 -115.218 70.1446 -85.9258 54.3674 -85.9258 -63.1435 GPRESSAVG: 51500 116.43 -112.315 49.4235 -123.669 68.6418 -86.7844 57.1767 -84.1102 -60.474 ENERGY: 51500 56.7769 139.9346 320.7030 0.0000 -31872.3057 3018.3623 0.0000 0.0000 5537.5132 -22799.0157 298.9597 -28336.5289 -22788.9953 301.8867 -339.2027 -299.5721 91329.0771 41.6669 41.5326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51500 WRITING COORDINATES TO DCD FILE AT STEP 51500 WRITING COORDINATES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51600 -117.182 -374.35 198.276 -374.35 -528.917 -352.74 198.276 -352.74 -418.029 GPRESSURE: 51600 -170.537 -377.11 -41.3396 -385.478 -525.517 -471.707 333.632 -106.535 -249.588 PRESSAVG: 51600 -15.9622 56.9845 44.3792 56.9845 -90.8374 -56.9102 44.3792 -56.9102 22.4751 GPRESSAVG: 51600 -18.6244 56.8543 57.0337 65.2627 -89.6975 -54.5126 45.425 -49.475 23.0225 ENERGY: 51600 52.8996 137.0130 320.9363 0.0000 -31715.6639 2954.3104 0.0000 0.0000 5558.3546 -22692.1500 300.0849 -28250.5046 -22681.0424 301.7927 -354.7093 -315.2139 91356.7571 -28.1082 -28.4331 PRESSURE: 51700 163.011 -247.009 -180.007 -247.009 42.2943 260.041 -180.007 260.041 -328.158 GPRESSURE: 51700 154.103 -161.676 44.9956 -268.299 173.179 132.302 -111.506 365.635 -408.785 PRESSAVG: 51700 101.73 -25.4787 39.8651 -25.4787 -191.612 55.5434 39.8651 55.5434 61.9326 GPRESSAVG: 51700 101.775 -26.7063 25.4249 -34.2917 -190.098 48.6949 46.277 58.5552 62.582 ENERGY: 51700 57.9468 132.0501 316.5338 0.0000 -31881.8520 3053.9349 0.0000 0.0000 5556.6603 -22764.7260 299.9934 -28321.3864 -22749.2025 301.3869 -40.9509 -27.1676 91155.6302 -9.3166 -8.5802 WRITING COORDINATES TO DCD FILE AT STEP 51750 PRESSURE: 51800 459.418 -116.785 148.092 -116.785 1024.4 153.606 148.092 153.606 -578.171 GPRESSURE: 51800 408.334 -188.034 275.785 108.307 1184.81 86.6102 28.6485 211.79 -527.466 PRESSAVG: 51800 -24.2672 -130.45 -118.086 -130.45 93.609 52.9478 -118.086 52.9478 -14.3712 GPRESSAVG: 51800 -12.7829 -142.365 -120.738 -120.286 87.674 62.6219 -117.59 55.5407 -17.3799 ENERGY: 51800 49.2179 138.4061 316.0467 0.0000 -32109.6028 3180.7817 0.0000 0.0000 5642.7161 -22782.4343 304.6394 -28425.1503 -22772.9213 301.2251 301.8814 355.2271 90841.0464 18.3236 19.1704 PRESSURE: 51900 -340.018 153.454 78.0523 153.454 -618.649 49.3329 78.0523 49.3329 -57.4775 GPRESSURE: 51900 -175.043 85.1393 -153.441 50.6485 -628.967 61.3543 119.522 49.772 -104.708 PRESSAVG: 51900 -70.7841 3.66193 -79.1046 3.66193 227.237 -3.34892 -79.1046 -3.34892 -171.899 GPRESSAVG: 51900 -76.8231 21.3642 -61.1079 -1.53795 230.971 -10.0853 -94.0338 -8.75984 -167.622 ENERGY: 51900 68.7267 132.7027 320.4275 0.0000 -32027.7096 3042.2034 0.0000 0.0000 5735.7679 -22727.8813 309.6631 -28463.6493 -22715.0001 301.4680 -338.7150 -302.9057 91368.9742 -5.1485 -4.4912 PRESSURE: 52000 -64.5016 95.1428 -26.867 95.1428 -275.962 99.6984 -26.867 99.6984 278.133 GPRESSURE: 52000 -15.5679 132.162 7.51621 82.7488 -225.042 39.6357 -240.073 154.096 271.257 PRESSAVG: 52000 195.745 -12.7793 22.461 -12.7793 -229.69 -25.7056 22.461 -25.7056 25.4545 GPRESSAVG: 52000 185.031 -13.8086 18.9142 -9.67709 -224.424 -27.7087 27.9084 -33.0985 27.491 TIMING: 52000 CPU: 10016.1, 0.187668/step Wall: 13448.8, 0.227351/step, 28.3557 hours remaining, 24.471725 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52000 55.4966 121.2674 319.2930 0.0000 -32060.6252 3113.7049 0.0000 0.0000 5738.7519 -22712.1115 309.8242 -28450.8634 -22699.6240 304.5704 -20.7769 10.2158 91220.3336 -2.8301 -3.9675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 52000 WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52100 245.449 -115.749 117.675 -115.749 -148.136 -157.99 117.675 -157.99 85.0633 GPRESSURE: 52100 353.282 -107.054 -165.952 -204.482 -239.577 -179.143 182.183 -241.464 170.929 PRESSAVG: 52100 32.392 4.98696 -82.3816 4.98696 -72.2935 -23.501 -82.3816 -23.501 34.3072 GPRESSAVG: 52100 38.1787 -4.68161 -90.4198 0.0279666 -80.8025 -13.6148 -67.4095 -29.4245 35.2486 ENERGY: 52100 61.0595 141.7318 314.2433 0.0000 -32065.8227 3142.8410 0.0000 0.0000 5572.0032 -22833.9439 300.8218 -28405.9471 -22820.8918 302.8810 60.7922 94.8781 91323.5951 -1.8648 -2.4584 LDB: ============= START OF LOAD BALANCING ============== 13490.9 LDB: ============== END OF LOAD BALANCING =============== 13490.9 LDB: ============= START OF LOAD BALANCING ============== 13502.2 LDB: TIME 13502.2 LOAD: AVG 9.79502 MAX 11.1593 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 2.13673 LDB: TIME 13502.2 LOAD: AVG 9.79502 MAX 10.2161 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 2.13673 LDB: ============== END OF LOAD BALANCING =============== 13502.2 PRESSURE: 52200 632.437 110.359 108.727 110.359 -836.484 84.1363 108.727 84.1363 144.112 GPRESSURE: 52200 692.154 266.952 48.6595 132.066 -660.439 19.6859 311.698 233.572 16.5051 PRESSAVG: 52200 177.513 -75.7896 -114.397 -75.7896 -228.948 -95.0299 -114.397 -95.0299 133.165 GPRESSAVG: 52200 177.782 -88.3121 -100.171 -64.7451 -228.988 -105.866 -131.709 -84.5497 131.396 ENERGY: 52200 62.0733 142.6269 314.7492 0.0000 -32077.5294 3116.9064 0.0000 0.0000 5675.1808 -22765.9927 306.3921 -28441.1736 -22750.0708 303.4023 -19.9783 16.0736 90984.6790 27.2432 26.7300 WRITING COORDINATES TO DCD FILE AT STEP 52250 PRESSURE: 52300 -234.662 -150.972 -136.576 -150.972 -328.685 -240.586 -136.576 -240.586 276.455 GPRESSURE: 52300 -169.831 109.852 -176.237 -200.301 -372.543 -146.676 -129.575 -275.476 366.859 PRESSAVG: 52300 -43.3305 145.628 24.8488 145.628 -72.834 -7.19441 24.8488 -7.19441 47.5399 GPRESSAVG: 52300 -47.8699 148.131 28.1909 138.06 -70.1656 4.12046 34.8919 -4.28971 46.7012 ENERGY: 52300 69.5685 139.0848 313.3245 0.0000 -32080.7700 3130.9715 0.0000 0.0000 5610.4390 -22817.3817 302.8968 -28427.8207 -22808.4124 303.2864 -95.6307 -58.5050 90910.4490 -22.8748 -23.7781 PRESSURE: 52400 -318.03 -226.656 221.018 -226.656 28.2436 -1.00013 221.018 -1.00013 406.75 GPRESSURE: 52400 -217.618 -76.2748 220.537 -392.724 -41.6275 79.1973 94.5577 77.0412 493.058 PRESSAVG: 52400 191.567 66.7928 -51.5502 66.7928 -98.5155 -30.6846 -51.5502 -30.6846 -44.6644 GPRESSAVG: 52400 191.258 71.9478 -48.8245 61.3172 -105.773 -35.9984 -55.0479 -27.7848 -40.134 ENERGY: 52400 70.5520 134.4504 313.8871 0.0000 -32081.0491 3175.6069 0.0000 0.0000 5665.1049 -22721.4479 305.8481 -28386.5527 -22713.6741 302.0868 38.9878 77.9375 91080.4364 16.1291 15.1173 PRESSURE: 52500 64.7272 -29.1114 8.11339 -29.1114 -38.9029 -34.7273 8.11339 -34.7273 -143.245 GPRESSURE: 52500 94.7676 -131.307 -339.412 -258.493 -95.1559 41.3725 171.494 -56.776 -24.478 PRESSAVG: 52500 -32.1635 -77.6325 -62.8712 -77.6325 -6.43211 105.003 -62.8712 105.003 31.4816 GPRESSAVG: 52500 -35.9559 -76.1282 -68.6741 -77.2624 7.5428 100.246 -67.513 102.871 25.7696 ENERGY: 52500 65.9004 147.1537 317.5471 0.0000 -31897.7708 3098.5214 0.0000 0.0000 5634.7012 -22633.9470 304.2067 -28268.6482 -22621.8689 304.7916 -39.1403 -8.2888 91219.3745 -2.3714 -0.8812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52500 WRITING COORDINATES TO DCD FILE AT STEP 52500 WRITING COORDINATES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52600 -76.0098 -166.973 -215.887 -166.973 73.0573 -208.631 -215.887 -208.631 333.105 GPRESSURE: 52600 7.82217 -77.6408 -365.892 -316.931 144.63 -142.567 46.5992 -309.764 309.823 PRESSAVG: 52600 -90.1468 -100.878 -5.04684 -100.878 100.761 -46.8463 -5.04684 -46.8463 -16.3862 GPRESSAVG: 52600 -85.0035 -109.498 -7.36776 -104.148 94.723 -44.0685 -10.3998 -44.0338 -14.9353 ENERGY: 52600 57.6369 149.5804 316.5270 0.0000 -31963.3052 3142.0162 0.0000 0.0000 5640.4643 -22657.0803 304.5178 -28297.5446 -22643.3538 304.5121 110.0508 154.0916 91173.9762 -1.9240 -1.7386 PRESSURE: 52700 77.5458 -205.804 -41.1841 -205.804 -873.352 222.405 -41.1841 222.405 -394.77 GPRESSURE: 52700 11.6987 -431.147 -164.534 -167.018 -712.544 85.5168 -66.6535 312.521 -337.977 PRESSAVG: 52700 1.64908 -65.3085 -139.408 -65.3085 8.92442 3.66455 -139.408 3.66455 -12.2403 GPRESSAVG: 52700 6.43233 -68.3368 -126.788 -51.4175 7.16197 3.76212 -129.619 -7.32162 -14.6106 ENERGY: 52700 58.0909 142.3987 310.7828 0.0000 -31738.8768 2990.7082 0.0000 0.0000 5626.0350 -22610.8612 303.7388 -28236.8962 -22591.4844 303.1032 -396.8587 -346.2744 92285.4218 -0.5556 -0.3388 WRITING COORDINATES TO DCD FILE AT STEP 52750 PRESSURE: 52800 10.7018 -116.19 -54.2887 -116.19 2.20488 -312.536 -54.2887 -312.536 75.741 GPRESSURE: 52800 71.219 -40.4332 186.248 47.6295 -14.503 -480.316 -93.4029 -251.022 96.3752 PRESSAVG: 52800 -10.9046 -3.49672 -85.5953 -3.49672 -5.79322 -81.9944 -85.5953 -81.9944 31.4205 GPRESSAVG: 52800 -20.1123 3.48794 -92.3805 -17.4683 -1.11229 -84.6613 -81.7148 -76.6838 35.1134 ENERGY: 52800 57.5446 128.5222 315.6945 0.0000 -31914.4348 3113.4917 0.0000 0.0000 5646.3448 -22652.8369 304.8353 -28299.1817 -22635.5973 304.4580 29.5492 51.0304 91900.9474 4.9075 4.6296 PRESSURE: 52900 -296.208 54.4384 -173.632 54.4384 -454.17 -20.7328 -173.632 -20.7328 -156.735 GPRESSURE: 52900 -200.097 210.516 -193.805 -68.2593 -317.652 -86.139 -117.716 206.195 -282.613 PRESSAVG: 52900 -66.3209 115.1 24.5924 115.1 8.63345 16.3967 24.5924 16.3967 -34.4616 GPRESSAVG: 52900 -57.9451 122.273 16.9618 119.538 4.79191 26.6414 30.7615 21.1771 -35.7789 ENERGY: 52900 69.5431 132.1802 315.8296 0.0000 -31926.7932 3081.3899 0.0000 0.0000 5660.9067 -22666.9437 305.6215 -28327.8504 -22648.7480 303.4898 -302.3712 -266.7875 92107.7548 -30.7164 -29.6440 PRESSURE: 53000 -500.135 -100.054 87.4343 -100.054 -228.618 -330.328 87.4343 -330.328 -80.0024 GPRESSURE: 53000 -419.97 -158.125 59.9753 38.309 -266.044 -198.668 39.9058 -360.287 -27.9503 PRESSAVG: 53000 -13.9139 112.964 52.1044 112.964 109.351 13.2299 52.1044 13.2299 -23.252 GPRESSAVG: 53000 -13.618 101.24 60.9623 123.379 108.035 9.86662 44.3945 9.38047 -22.7678 TIMING: 53000 CPU: 10201.6, 0.185492/step Wall: 13683.5, 0.234693/step, 29.2063 hours remaining, 23.751663 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 53000 66.9344 152.0454 315.5473 0.0000 -31825.7687 3025.7160 0.0000 0.0000 5633.1512 -22632.3744 304.1230 -28265.5256 -22623.7661 306.0941 -269.5850 -237.9881 92017.7013 24.0617 23.8832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 53000 WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53100 -102.033 -152.395 157.824 -152.395 -326.563 11.8528 157.824 11.8528 -145.834 GPRESSURE: 53100 -17.0442 -341.572 18.6732 -15.1433 -248.467 115.763 187.319 -92.7926 -216.866 PRESSAVG: 53100 55.7672 55.4407 110.655 55.4407 -98.702 -102.891 110.655 -102.891 111.2 GPRESSAVG: 53100 55.4328 70.4177 122.691 43.0726 -96.8992 -111.137 105.995 -95.5801 114.947 ENERGY: 53100 55.4361 144.6643 318.3305 0.0000 -31795.6330 3020.8487 0.0000 0.0000 5580.9409 -22675.4126 301.3043 -28256.3536 -22657.0665 304.1647 -191.4767 -160.7927 91731.1106 22.7551 24.4935 PRESSURE: 53200 -434.306 -183.366 77.8996 -183.366 -492.414 48.0451 77.8996 48.0451 159.117 GPRESSURE: 53200 -281.297 -278.627 18.7236 -96.1703 -449.26 -73.0227 178.79 309.719 70.8901 PRESSAVG: 53200 69.484 -12.4021 140.214 -12.4021 -376.363 4.27092 140.214 4.27092 265.476 GPRESSAVG: 53200 70.797 -19.9916 125.157 -8.6778 -371.426 15.7033 146.963 -4.11232 261.802 ENERGY: 53200 44.6186 135.7388 315.3929 0.0000 -31717.4387 2959.3663 0.0000 0.0000 5562.4801 -22699.8420 300.3076 -28262.3222 -22684.4712 302.9380 -255.8678 -219.8890 92058.7795 -13.8011 -12.9423 WRITING COORDINATES TO DCD FILE AT STEP 53250 PRESSURE: 53300 -426.464 50.6131 -151.54 50.6131 -139.077 69.1487 -151.54 69.1487 122.456 GPRESSURE: 53300 -427.194 -121.305 -214.923 284.595 -34.7119 -141.608 -98.8675 149.516 75.5898 PRESSAVG: 53300 -18.2944 -85.0222 -119.136 -85.0222 -165.164 44.8649 -119.136 44.8649 211.063 GPRESSAVG: 53300 -13.9825 -90.4688 -119.06 -70.5131 -169.287 33.5873 -124.17 43.3946 212.906 ENERGY: 53300 58.3727 146.4736 318.6977 0.0000 -31874.7790 3099.6225 0.0000 0.0000 5483.4793 -22768.1332 296.0425 -28251.6124 -22760.0684 301.8612 -147.6949 -128.7722 91981.4495 9.2014 9.8787 PRESSURE: 53400 473.019 -239.278 144.751 -239.278 -401.217 -505.661 144.751 -505.661 557.219 GPRESSURE: 53400 440.774 -332.237 136.691 -46.1005 -281.515 -519.703 79.2647 -442.257 541.65 PRESSAVG: 53400 -25.0713 58.2682 -37.222 58.2682 -245.009 -63.1806 -37.222 -63.1806 201.833 GPRESSAVG: 53400 -30.9919 51.2391 -40.419 48.4527 -242.521 -61.3384 -35.5551 -65.1933 202.502 ENERGY: 53400 53.7836 138.3677 324.9386 0.0000 -31980.5978 3174.3001 0.0000 0.0000 5588.4978 -22700.7099 301.7123 -28289.2077 -22690.1117 301.0600 209.6739 233.6363 91582.9587 -22.7491 -23.6703 PRESSURE: 53500 -266.188 146.88 131.551 146.88 -199.472 50.317 131.551 50.317 -606.051 GPRESSURE: 53500 -223.313 -37.7535 126.229 184.632 -110.577 219.531 73.4533 -28.5002 -587.298 PRESSAVG: 53500 -33.6709 23.1239 230.343 23.1239 -12.7173 145.782 230.343 145.782 89.9647 GPRESSAVG: 53500 -34.3278 33.1236 231.248 23.6462 -14.6249 142.978 227.476 150.868 89.9345 ENERGY: 53500 57.6850 130.8590 321.2427 0.0000 -31822.9394 2992.9005 0.0000 0.0000 5588.6571 -22731.5951 301.7209 -28320.2522 -22714.7726 301.8378 -357.2372 -307.0626 91452.2091 14.5255 13.6606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53500 WRITING COORDINATES TO DCD FILE AT STEP 53500 WRITING COORDINATES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53500 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53600 -26.8185 154.971 -84.4481 154.971 575.28 347.265 -84.4481 347.265 -106.482 GPRESSURE: 53600 -35.0043 184.161 131.21 217.001 644.842 260.891 -164.505 399.837 -54.7515 PRESSAVG: 53600 176.306 58.0456 202.84 58.0456 -50.3043 107.619 202.84 107.619 -122.868 GPRESSAVG: 53600 180.838 61.4811 211.216 55.3262 -52.7321 115.629 198.767 105.018 -126.684 ENERGY: 53600 59.0179 134.7040 315.8735 0.0000 -32102.4171 3121.4478 0.0000 0.0000 5676.2214 -22795.1524 306.4483 -28471.3738 -22773.6427 300.4917 147.3267 185.0286 90636.8128 1.0445 0.4740 PRESSURE: 53700 -371.193 -279.336 -173.102 -279.336 -150.351 156.778 -173.102 156.778 -400.775 GPRESSURE: 53700 -359.412 -177.207 -40.871 -280.865 -139.412 -5.10116 -120.025 154.227 -383.607 PRESSAVG: 53700 -22.4004 -95.6089 28.8362 -95.6089 86.7633 -104.202 28.8362 -104.202 -129.904 GPRESSAVG: 53700 -24.5153 -88.3375 16.0205 -96.5932 88.8531 -102.153 42.8156 -112.297 -129.228 ENERGY: 53700 69.8248 133.3558 317.7653 0.0000 -31965.7634 3041.9001 0.0000 0.0000 5547.1126 -22855.8048 299.4780 -28402.9174 -22846.7957 299.6783 -307.4399 -294.1437 91298.8733 -21.8470 -21.6300 WRITING COORDINATES TO DCD FILE AT STEP 53750 PRESSURE: 53800 -261.109 114.871 258.047 114.871 -219.54 -308.92 258.047 -308.92 -795.834 GPRESSURE: 53800 -245.806 53.5789 196.439 339.805 -224.543 -248.58 338.617 -254.549 -715.119 PRESSAVG: 53800 210.463 -57.8877 82.2121 -57.8877 -159.412 79.2912 82.2121 79.2912 85.4312 GPRESSAVG: 53800 213.63 -66.6016 95.9377 -60.3283 -156.156 74.2598 68.8642 88.3942 79.9351 ENERGY: 53800 55.8398 133.1368 314.5067 0.0000 -31793.5874 2956.0491 0.0000 0.0000 5496.3538 -22837.7012 296.7376 -28334.0550 -22821.6766 299.9127 -425.4944 -395.1561 91994.3437 45.4942 45.8030 PRESSURE: 53900 -78.284 -142.789 263.347 -142.789 -376.56 142.304 263.347 142.304 -130.264 GPRESSURE: 53900 -108.288 -148.584 255.191 -158.296 -349.964 260.94 262.331 176.423 -113.616 PRESSAVG: 53900 102.478 56.5717 57.4623 56.5717 -15.7902 -62.3313 57.4623 -62.3313 -2.20423 GPRESSAVG: 53900 99.6802 56.0147 48.6881 61.5116 -13.1487 -65.5012 52.9482 -60.6049 -0.221923 ENERGY: 53900 53.1402 120.2543 313.4671 0.0000 -32052.5661 3096.6231 0.0000 0.0000 5586.9170 -22882.1645 301.6269 -28469.0814 -22872.0522 299.0583 -195.0358 -190.6226 91581.0277 28.1613 28.7698 PRESSURE: 54000 33.3487 -101.918 97.6688 -101.918 30.5894 -190.4 97.6688 -190.4 -93.7253 GPRESSURE: 54000 15.6562 -178.591 -127.936 49.1777 117.842 -308.038 184.795 -200.197 -56.3215 PRESSAVG: 54000 -9.14387 56.2576 5.45391 56.2576 -16.1481 -5.47595 5.45391 -5.47595 -50.2918 GPRESSAVG: 54000 -10.5408 54.753 3.1099 52.2415 -17.4273 0.197979 14.7203 -19.6347 -48.0278 TIMING: 54000 CPU: 10367.7, 0.166046/step Wall: 13880.1, 0.196624/step, 24.4142 hours remaining, 23.620499 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 54000 47.5604 123.1186 317.1023 0.0000 -32228.1785 3153.6298 0.0000 0.0000 5637.7914 -22948.9759 304.3735 -28586.7673 -22936.3944 300.3576 -9.9291 25.7256 91466.1869 -25.1946 -25.3320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO DCD FILE AT STEP 54000 WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54100 -814.631 306.192 -78.1869 306.192 34.5793 -22.8386 -78.1869 -22.8386 78.7488 GPRESSURE: 54100 -660.411 252.089 -112.152 193.693 -19.3548 -220.785 21.2173 121.78 95.1435 PRESSAVG: 54100 -17.8989 -15.7798 -12.7701 -15.7798 125.018 32.6369 -12.7701 32.6369 -12.5253 GPRESSAVG: 54100 -17.075 -6.74074 -5.72642 -25.4272 124.67 22.6111 -20.2283 47.7139 -12.7473 ENERGY: 54100 63.9211 124.9134 318.0867 0.0000 -32104.7753 3086.2190 0.0000 0.0000 5528.9491 -22982.6861 298.4973 -28511.6352 -22965.0680 298.5681 -233.7678 -194.8740 91812.5481 31.5313 31.6159 LDB: ============= START OF LOAD BALANCING ============== 13908.6 LDB: ============== END OF LOAD BALANCING =============== 13908.6 LDB: ============= START OF LOAD BALANCING ============== 13918.1 LDB: TIME 13918.1 LOAD: AVG 8.10062 MAX 8.29359 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 None 1.71872 LDB: TIME 13918.1 LOAD: AVG 8.10062 MAX 8.29359 PROXIES: TOTAL 2 MAXPE 1 MAXPATCH 1 RefineTorusLB 1.71872 LDB: ============== END OF LOAD BALANCING =============== 13918.1 PRESSURE: 54200 -24.7246 117.301 264.326 117.301 -273.109 -397.43 264.326 -397.43 -463.605 GPRESSURE: 54200 -148.628 159.53 330.97 -24.3174 -196.754 -264.351 83.0771 -376.23 -344.172 PRESSAVG: 54200 113.826 -32.8447 27.3627 -32.8447 -17.3436 -95.6539 27.3627 -95.6539 39.1507 GPRESSAVG: 54200 112.195 -35.1013 32.8381 -33.1123 -17.2864 -92.4195 24.3111 -94.2654 39.1598 ENERGY: 54200 53.0748 133.9612 319.8729 0.0000 -32081.4892 3029.7540